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CIF
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CIF_NIGGLI
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4
mp-1221227
Na3MnCoNiO6
data_[Na6Mn2Co2Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.8775 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.6650] _cell_length_b [3.0293] _cell_length_c [5.6371] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Na3MnCoNiO6] _chemical_formula_sum '[Na6 Mn2 Co2 Ni2 O12]' _cell_volume [254.6307] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0001 0.0000 0.9997 1 Na Na1 2 0.1665 0.5000 0.0018 1 Na Na2 2 0.3320 0.0000 0.9957 1 Mn Mn3 2 0.4998 0.0000 0.5007 1 Co Co4 2 0.1737 0.0000 0.4935 1 Ni Ni5 2 0.3330 0.5000 0.5058 1 O O6 2 0.0723 0.0000 0.6901 1 O O7 2 0.0846 0.5000 0.3067 1 O O8 2 0.2412 0.5000 0.7108 1 O O9 2 0.2488 0.0000 0.2914 1 O O10 2 0.4187 0.0000 0.6983 1 O O11 2 0.4292 0.5000 0.3055 1 ]
data_[Na3Mn1Co1Ni1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.8775 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9776] _cell_length_b [7.9776] _cell_length_c [5.6371] _cell_angle_alpha [72.4886] _cell_angle_beta [107.5114] _cell_angle_gamma [158.1106] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na3MnCoNiO6] _chemical_formula_sum '[Na3 Mn1 Co1 Ni1 O6]' _cell_volume [127.3153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.9999 0.0001 0.0003 1 Na Na1 1 0.3335 0.6665 0.9982 1 Na Na2 1 0.6680 0.3320 0.0043 1 Mn Mn3 1 0.5002 0.4998 0.4993 1 Co Co4 1 0.8263 0.1737 0.5065 1 Ni Ni5 1 0.1670 0.8330 0.4942 1 O O6 1 0.9277 0.0723 0.3099 1 O O7 1 0.4154 0.5846 0.6933 1 O O8 1 0.2588 0.7412 0.2892 1 O O9 1 0.7512 0.2488 0.7086 1 O O10 1 0.5813 0.4187 0.3017 1 O O11 1 0.0708 0.9292 0.6945 1 ]
[]
[ 714, 0, 712, 0 ]
mp-974729
Nd(Al2Cu)4
data_[Nd2Al16Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.9013] _cell_length_b [8.9013] _cell_length_c [5.1991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd(Al2Cu)4] _chemical_formula_sum '[Nd2 Al16 Cu8]' _cell_volume [411.9421] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2212 0.5000 1 Al Al2 8 0.0000 0.3489 0.0000 1 Cu Cu3 8 0.2500 0.2500 0.2500 1 ]
data_[Nd1Al8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.8099] _cell_length_b [6.8099] _cell_length_c [6.8099] _cell_angle_alpha [98.3790] _cell_angle_beta [98.3790] _cell_angle_gamma [135.1177] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Nd(Al2Cu)4] _chemical_formula_sum '[Nd1 Al8 Cu4]' _cell_volume [205.9710] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.7212 0.2212 1 Al Al2 1 0.5000 0.2788 0.7788 1 Al Al3 1 0.2788 0.5000 0.7788 1 Al Al4 1 0.7212 0.5000 0.2212 1 Al Al5 1 1.0000 0.3489 0.3489 1 Al Al6 1 0.0000 0.6511 0.6511 1 Al Al7 1 0.6511 1.0000 0.6511 1 Al Al8 1 0.3489 1.0000 0.3489 1 Cu Cu9 1 0.5000 0.5000 0.5000 1 Cu Cu10 1 1.0000 0.5000 0.0000 1 Cu Cu11 1 0.0000 0.0000 0.5000 1 Cu Cu12 1 0.5000 0.0000 0.0000 1 ]
[]
[ 406, 0, 685, 0 ]
mp-1185360
LiMnIr2
data_[Li4Mn4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.8775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8894] _cell_length_b [5.8894] _cell_length_c [5.8894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiMnIr2] _chemical_formula_sum '[Li4 Mn4 Ir8]' _cell_volume [204.2724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
data_[Li4Mn4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.8775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8894] _cell_length_b [5.8894] _cell_length_c [5.8894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiMnIr2] _chemical_formula_sum '[Li4 Mn4 Ir8]' _cell_volume [204.2724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Li Li0 1 0.5000 0.0000 0.0000 1 Li Li0 1 0.0000 0.5000 0.0000 1 Li Li0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.0000 1 Mn Mn1 1 0.5000 0.0000 0.5000 1 Mn Mn1 1 0.0000 0.5000 0.5000 1 Ir Ir2 1 0.2500 0.2500 0.2500 1 Ir Ir2 1 0.7500 0.7500 0.7500 1 Ir Ir2 1 0.7500 0.2500 0.2500 1 Ir Ir2 1 0.2500 0.7500 0.7500 1 Ir Ir2 1 0.7500 0.7500 0.2500 1 Ir Ir2 1 0.2500 0.2500 0.7500 1 Ir Ir2 1 0.2500 0.7500 0.2500 1 Ir Ir2 1 0.7500 0.2500 0.7500 1 ]
data_[Li1Mn1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.8775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1644] _cell_length_b [4.1644] _cell_length_c [4.1644] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiMnIr2] _chemical_formula_sum '[Li1 Mn1 Ir2]' _cell_volume [51.0681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.2500 0.2500 0.2500 1 Ir Ir3 1 0.7500 0.7500 0.7500 1 ]
[]
[ 370, 771, 398, 0 ]
mp-1188861
LiCSN
data_[Li4C4S4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3431] _cell_length_b [3.8588] _cell_length_c [5.3454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiCSN] _chemical_formula_sum '[Li4 C4 S4 N4]' _cell_volume [254.5975] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0988 0.7500 0.5614 1 C C1 4 0.1095 0.2500 0.1104 1 S S2 4 0.1858 0.2500 0.8623 1 N N3 4 0.0547 0.2500 0.2942 1 ]
data_[Li4C4S4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8588] _cell_length_b [5.3454] _cell_length_c [12.3431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiCSN] _chemical_formula_sum '[Li4 C4 S4 N4]' _cell_volume [254.5975] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.7500 0.5614 0.0988 1 Li Li0 1 0.2500 0.4386 0.9012 1 Li Li0 1 0.2500 0.0614 0.4012 1 Li Li0 1 0.7500 0.9386 0.5988 1 C C1 1 0.2500 0.1104 0.1095 1 C C1 1 0.7500 0.8896 0.8905 1 C C1 1 0.7500 0.6104 0.3905 1 C C1 1 0.2500 0.3896 0.6095 1 S S2 1 0.2500 0.8623 0.1858 1 S S2 1 0.7500 0.1377 0.8142 1 S S2 1 0.7500 0.3623 0.3142 1 S S2 1 0.2500 0.6377 0.6858 1 N N3 1 0.2500 0.2942 0.0547 1 N N3 1 0.7500 0.7058 0.9453 1 N N3 1 0.7500 0.7942 0.4453 1 N N3 1 0.2500 0.2058 0.5547 1 ]
[]
[ 430, 801, 0, 0 ]
mp-677272
La2EuS4
data_[La8Eu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7795] _cell_length_b [8.7795] _cell_length_c [8.7132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2EuS4] _chemical_formula_sum '[La8 Eu4 S16]' _cell_volume [671.6127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1282 0.2500 0.6250 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 S S2 16 0.0756 0.1737 0.3025 1 ]
data_[La4Eu2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5842] _cell_length_b [7.5842] _cell_length_c [7.5842] _cell_angle_alpha [109.2670] _cell_angle_beta [109.2670] _cell_angle_gamma [109.8804] _symmetry_Int_Tables_number [1] _chemical_formula_structural [La2EuS4] _chemical_formula_sum '[La4 Eu2 S8]' _cell_volume [335.8064] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.7532 0.8750 0.3782 1 La La1 1 0.6250 0.2468 0.1218 1 La La2 1 0.4968 0.3750 0.6218 1 La La3 1 0.1250 0.5032 0.8782 1 Eu Eu4 1 0.0000 0.0000 0.0000 1 Eu Eu5 1 0.2500 0.7500 0.5000 1 S S6 1 0.3781 0.4762 0.2493 1 S S7 1 0.8713 0.6219 0.0982 1 S S8 1 0.2269 0.1287 0.7507 1 S S9 1 0.5238 0.7731 0.9018 1 S S10 1 0.0231 0.2738 0.4018 1 S S11 1 0.7262 0.1281 0.7493 1 S S12 1 0.8719 0.6213 0.5982 1 S S13 1 0.3787 0.9769 0.2507 1 ]
[]
[ 374, 0, 717, 0 ]
mp-1104517
Yb3Ga9Pt2
data_[Yb6Ga18Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2995] _cell_length_b [9.7147] _cell_length_c [12.3841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Yb3Ga9Pt2] _chemical_formula_sum '[Yb6 Ga18 Pt4]' _cell_volume [517.2698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.2017 1 Yb Yb1 2 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.0000 0.2801 0.3636 1 Ga Ga3 8 0.0000 0.3669 0.1567 1 Ga Ga4 2 0.0000 0.5000 0.5000 1 Pt Pt5 4 0.0000 0.1818 0.0000 1 ]
data_[Yb3Ga9Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.1583] _cell_length_b [8.1583] _cell_length_c [8.1583] _cell_angle_alpha [149.4433] _cell_angle_beta [106.9189] _cell_angle_gamma [81.2488] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Yb3Ga9Pt2] _chemical_formula_sum '[Yb3 Ga9 Pt2]' _cell_volume [258.6349] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.2017 0.2017 0.0000 1 Yb Yb1 1 0.7983 0.7983 0.0000 1 Yb Yb2 1 0.5000 0.5000 0.0000 1 Ga Ga3 1 0.6437 0.3636 0.2801 1 Ga Ga4 1 0.3563 0.6364 0.7199 1 Ga Ga5 1 0.0835 0.3636 0.7199 1 Ga Ga6 1 0.9165 0.6364 0.2801 1 Ga Ga7 1 0.5237 0.1567 0.3669 1 Ga Ga8 1 0.4763 0.8433 0.6331 1 Ga Ga9 1 0.7898 0.1567 0.6331 1 Ga Ga10 1 0.2102 0.8433 0.3669 1 Ga Ga11 1 1.0000 0.5000 0.5000 1 Pt Pt12 1 0.1818 0.0000 0.1818 1 Pt Pt13 1 0.8182 0.0000 0.8182 1 ]
[]
[ 467, 0, 717, 0 ]
mp-561310
NaLiCO3
data_[Na3Li3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4184] _cell_length_b [8.4184] _cell_length_c [3.4038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [NaLiCO3] _chemical_formula_sum '[Na3 Li3 C3 O9]' _cell_volume [208.9031] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.6555 0.5000 1 Li Li1 3 0.0000 0.2898 0.0000 1 C C2 2 0.3333 0.6667 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 O O4 6 0.2365 0.7480 0.0000 1 O O5 3 0.0000 0.1545 0.5000 1 ]
data_[Na3Li3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.4038] _cell_length_b [8.4184] _cell_length_c [8.4184] _cell_angle_alpha [120.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NaLiCO3] _chemical_formula_sum '[Na3 Li3 C3 O9]' _cell_volume [208.9031] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.0000 0.6555 1 Na Na0 1 0.5000 0.3445 0.3445 1 Na Na0 1 0.5000 0.6555 1.0000 1 Li Li1 1 0.0000 0.0000 0.2898 1 Li Li1 1 1.0000 0.7102 0.7102 1 Li Li1 1 0.0000 0.2898 1.0000 1 C C2 1 0.0000 0.6667 0.3333 1 C C2 1 1.0000 0.3333 0.6667 1 C C3 1 0.5000 0.0000 0.0000 1 O O4 1 0.0000 0.7635 0.5115 1 O O4 1 1.0000 0.4885 0.2520 1 O O4 1 0.0000 0.7480 0.2365 1 O O4 1 1.0000 0.2520 0.4885 1 O O4 1 1.0000 0.2365 0.7480 1 O O4 1 1.0000 0.5115 0.7635 1 O O5 1 0.5000 1.0000 0.1545 1 O O5 1 0.5000 0.8455 0.8455 1 O O5 1 0.5000 0.1545 1.0000 1 ]
[]
[ 494, 864, 0, 0 ]
mp-777964
Na2BiO3
data_[Na8Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0011] _cell_length_b [10.3518] _cell_length_c [5.9525] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8472] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2BiO3] _chemical_formula_sum '[Na8 Bi4 O12]' _cell_volume [347.8210] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1588 0.5000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.5000 0.5000 1 Bi Bi3 4 0.0000 0.3331 0.0000 1 O O4 8 0.2447 0.3182 0.7809 1 O O5 4 0.2140 0.5000 0.2252 1 ]
data_[Na8Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9525] _cell_length_b [6.0011] _cell_length_c [10.3518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [109.8472] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na2BiO3] _chemical_formula_sum '[Na8 Bi4 O12]' _cell_volume [347.8210] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 1.0000 0.1588 1 Na Na0 1 0.5000 1.0000 0.8412 1 Na Na0 1 0.5000 0.5000 0.6588 1 Na Na0 1 0.5000 0.5000 0.3412 1 Na Na1 1 0.0000 0.0000 0.0000 1 Na Na1 1 0.0000 0.5000 0.5000 1 Na Na2 1 0.5000 1.0000 0.5000 1 Na Na2 1 0.5000 0.5000 0.0000 1 Bi Bi3 1 1.0000 1.0000 0.3331 1 Bi Bi3 1 0.0000 1.0000 0.6669 1 Bi Bi3 1 0.0000 0.5000 0.8331 1 Bi Bi3 1 0.0000 0.5000 0.1669 1 O O4 1 0.7809 0.2447 0.3182 1 O O4 1 0.2191 0.7553 0.6818 1 O O4 1 0.2191 0.7553 0.3182 1 O O4 1 0.7809 0.2447 0.6818 1 O O4 1 0.7809 0.7447 0.8182 1 O O4 1 0.2191 0.2553 0.1818 1 O O4 1 0.2191 0.2553 0.8182 1 O O4 1 0.7809 0.7447 0.1818 1 O O5 1 0.2252 0.2140 0.5000 1 O O5 1 0.7748 0.7860 0.5000 1 O O5 1 0.2252 0.7140 0.0000 1 O O5 1 0.7748 0.2860 0.0000 1 ]
data_[Na4Bi2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9828] _cell_length_b [5.9828] _cell_length_c [5.9525] _cell_angle_alpha [80.1961] _cell_angle_beta [99.8039] _cell_angle_gamma [60.2029] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na2BiO3] _chemical_formula_sum '[Na4 Bi2 O6]' _cell_volume [173.9105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.8412 0.8412 0.5000 1 Na Na1 1 0.1588 0.1588 0.5000 1 Na Na2 1 0.0000 0.0000 0.0000 1 Na Na3 1 0.5000 0.5000 0.5000 1 Bi Bi4 1 0.6669 0.6669 0.0000 1 Bi Bi5 1 0.3331 0.3331 0.0000 1 O O6 1 0.4371 0.9265 0.2191 1 O O7 1 0.5629 0.0735 0.7809 1 O O8 1 0.9265 0.4371 0.7809 1 O O9 1 0.0735 0.5629 0.2191 1 O O10 1 0.2860 0.7140 0.7748 1 O O11 1 0.7140 0.2860 0.2252 1 ]
[]
[ 467, 1024, 650, 0 ]
mp-1078776
InBiS3
data_[In2Bi2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6703] _cell_length_b [3.9358] _cell_length_c [9.9439] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3333] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [InBiS3] _chemical_formula_sum '[In2 Bi2 S6]' _cell_volume [260.9834] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.2456 0.7500 0.9971 1 Bi Bi1 2 0.3958 0.2500 0.6509 1 S S2 2 0.0821 0.2500 0.8566 1 S S3 2 0.2512 0.7500 0.4889 1 S S4 2 0.4278 0.2500 0.1491 1 ]
data_[In2Bi2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9358] _cell_length_b [6.6703] _cell_length_c [9.9439] _cell_angle_alpha [91.3333] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [InBiS3] _chemical_formula_sum '[In2 Bi2 S6]' _cell_volume [260.9834] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.2500 0.7544 0.0029 1 In In0 1 0.7500 0.2456 0.9971 1 Bi Bi1 1 0.7500 0.6042 0.3491 1 Bi Bi1 1 0.2500 0.3958 0.6509 1 S S2 1 0.7500 0.9179 0.1434 1 S S2 1 0.2500 0.0821 0.8566 1 S S3 1 0.2500 0.7488 0.5111 1 S S3 1 0.7500 0.2512 0.4889 1 S S4 1 0.7500 0.5722 0.8509 1 S S4 1 0.2500 0.4278 0.1491 1 ]
data_[In4Bi4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [13.3407] _cell_length_b [3.9358] _cell_length_c [9.9439] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3333] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [InBiS3] _chemical_formula_sum '[In4 Bi4 S12]' _cell_volume [521.9668] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.1228 0.7500 0.9971 1 In In0 1 0.6228 0.7500 0.9971 1 In In0 1 0.3772 0.2500 0.0029 1 In In0 1 0.8772 0.2500 0.0029 1 Bi Bi1 1 0.1979 0.2500 0.6509 1 Bi Bi1 1 0.6979 0.2500 0.6509 1 Bi Bi1 1 0.3021 0.7500 0.3491 1 Bi Bi1 1 0.8021 0.7500 0.3491 1 S S2 1 0.0410 0.2500 0.8566 1 S S2 1 0.5410 0.2500 0.8566 1 S S2 1 0.4590 0.7500 0.1434 1 S S2 1 0.9590 0.7500 0.1434 1 S S3 1 0.1256 0.7500 0.4889 1 S S3 1 0.6256 0.7500 0.4889 1 S S3 1 0.3744 0.2500 0.5111 1 S S3 1 0.8744 0.2500 0.5111 1 S S4 1 0.2139 0.2500 0.1491 1 S S4 1 0.7139 0.2500 0.1491 1 S S4 1 0.2861 0.7500 0.8509 1 S S4 1 0.7861 0.7500 0.8509 1 ]
[ 2, 1, 1 ]
[ 431, 585, 0, 898 ]
mp-1217581
TbAlNi4
data_[Tb2Al2Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0138] _cell_length_b [8.4008] _cell_length_c [4.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbAlNi4] _chemical_formula_sum '[Tb2 Al2 Ni8]' _cell_volume [168.6670] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Al Al1 2 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.1663 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.5000 1 ]
data_[Tb2Al2Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.0044] _cell_length_b [5.0138] _cell_length_c [8.4008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TbAlNi4] _chemical_formula_sum '[Tb2 Al2 Ni8]' _cell_volume [168.6670] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Tb Tb0 1 0.0000 0.5000 0.0000 1 Al Al1 1 0.5000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.1663 1 Ni Ni2 1 0.0000 0.0000 0.8337 1 Ni Ni2 1 0.0000 0.5000 0.6663 1 Ni Ni2 1 1.0000 0.5000 0.3337 1 Ni Ni3 1 0.5000 0.2500 0.2500 1 Ni Ni3 1 0.5000 0.7500 0.7500 1 Ni Ni3 1 0.5000 0.2500 0.7500 1 Ni Ni3 1 0.5000 0.7500 0.2500 1 ]
data_[Tb1Al1Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8916] _cell_length_b [4.8916] _cell_length_c [4.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [118.3399] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TbAlNi4] _chemical_formula_sum '[Tb1 Al1 Ni4]' _cell_volume [84.3335] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.8337 0.1663 1.0000 1 Ni Ni3 1 0.1663 0.8337 1.0000 1 Ni Ni4 1 1.0000 0.5000 0.5000 1 Ni Ni5 1 0.5000 0.0000 0.5000 1 ]
data_[Tb4Al4Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0138] _cell_length_b [16.8015] _cell_length_c [4.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TbAlNi4] _chemical_formula_sum '[Tb4 Al4 Ni16]' _cell_volume [337.3340] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.2500 0.0000 1 Tb Tb0 1 0.0000 0.7500 0.0000 1 Tb Tb0 1 0.5000 0.0000 0.0000 1 Tb Tb0 1 0.5000 0.5000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.5000 0.5000 1 Al Al1 1 0.5000 0.2500 0.5000 1 Al Al1 1 0.5000 0.7500 0.5000 1 Ni Ni2 1 0.0000 0.0832 0.0000 1 Ni Ni2 1 0.0000 0.5832 0.0000 1 Ni Ni2 1 0.0000 0.4168 0.0000 1 Ni Ni2 1 0.0000 0.9168 0.0000 1 Ni Ni2 1 0.5000 0.3332 0.0000 1 Ni Ni2 1 0.5000 0.8332 0.0000 1 Ni Ni2 1 0.5000 0.1668 0.0000 1 Ni Ni2 1 0.5000 0.6668 0.0000 1 Ni Ni3 1 0.2500 0.1250 0.5000 1 Ni Ni3 1 0.2500 0.6250 0.5000 1 Ni Ni3 1 0.7500 0.3750 0.5000 1 Ni Ni3 1 0.7500 0.8750 0.5000 1 Ni Ni3 1 0.2500 0.3750 0.5000 1 Ni Ni3 1 0.2500 0.8750 0.5000 1 Ni Ni3 1 0.7500 0.1250 0.5000 1 Ni Ni3 1 0.7500 0.6250 0.5000 1 ]
[ 1, 2, 1 ]
[ 400, 647, 461, 1022 ]
mp-1226849
CdIn3Te4As
data_[Cd1In3Te4As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.3979] _cell_length_b [7.7547] _cell_length_c [7.8303] _cell_angle_alpha [80.8910] _cell_angle_beta [66.1963] _cell_angle_gamma [65.8079] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CdIn3Te4As] _chemical_formula_sum '[Cd1 In3 Te4 As1]' _cell_volume [324.2168] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.9895 0.0046 0.0089 1 In In1 1 0.2117 0.3873 0.2067 1 In In2 1 0.3945 0.8157 0.3960 1 In In3 1 0.5984 0.1938 0.5902 1 Te Te4 1 0.1318 0.3239 0.8944 1 Te Te5 1 0.3809 0.6900 0.0813 1 Te Te6 1 0.7489 0.5083 0.5204 1 Te Te7 1 0.9406 0.8784 0.7039 1 As As8 1 0.5537 0.0980 0.2982 1 ]
data_[Cd2In6Te8As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [12.7958] _cell_length_b [7.7547] _cell_length_c [7.8303] _cell_angle_alpha [80.8910] _cell_angle_beta [66.1963] _cell_angle_gamma [65.8079] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CdIn3Te4As] _chemical_formula_sum '[Cd2 In6 Te8 As2]' _cell_volume [648.4335] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.4948 0.0046 0.0089 1 Cd Cd0 1 0.9948 0.0046 0.0089 1 In In1 1 0.1059 0.3873 0.2067 1 In In1 1 0.6059 0.3873 0.2067 1 In In2 1 0.1973 0.8157 0.3960 1 In In2 1 0.6973 0.8157 0.3960 1 In In3 1 0.2992 0.1938 0.5902 1 In In3 1 0.7992 0.1938 0.5902 1 Te Te4 1 0.0659 0.3239 0.8944 1 Te Te4 1 0.5659 0.3239 0.8944 1 Te Te5 1 0.1904 0.6900 0.0813 1 Te Te5 1 0.6904 0.6900 0.0813 1 Te Te6 1 0.3744 0.5083 0.5204 1 Te Te6 1 0.8744 0.5083 0.5204 1 Te Te7 1 0.4703 0.8784 0.7039 1 Te Te7 1 0.9703 0.8784 0.7039 1 As As8 1 0.2769 0.0980 0.2982 1 As As8 1 0.7769 0.0980 0.2982 1 ]
[ 2, 1, 1 ]
[ 585, 0, 0, 865 ]
mp-1188441
TiCu4
data_[Ti4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.4982] _cell_length_b [4.3362] _cell_length_c [13.0316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiCu4] _chemical_formula_sum '[Ti4 Cu16]' _cell_volume [254.1836] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1592 0.2500 0.4033 1 Cu Cu1 4 0.1634 0.2500 0.9970 1 Cu Cu2 4 0.1636 0.2500 0.2013 1 Cu Cu3 4 0.1680 0.2500 0.7978 1 Cu Cu4 4 0.1789 0.2500 0.6047 1 ]
data_[Ti4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.3362] _cell_length_b [4.4982] _cell_length_c [13.0316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TiCu4] _chemical_formula_sum '[Ti4 Cu16]' _cell_volume [254.1836] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.7500 0.8408 0.5967 1 Ti Ti0 1 0.2500 0.1592 0.4033 1 Ti Ti0 1 0.2500 0.6592 0.0967 1 Ti Ti0 1 0.7500 0.3408 0.9033 1 Cu Cu1 1 0.7500 0.8366 0.0030 1 Cu Cu1 1 0.2500 0.1634 0.9970 1 Cu Cu1 1 0.2500 0.6634 0.5030 1 Cu Cu1 1 0.7500 0.3366 0.4970 1 Cu Cu2 1 0.7500 0.8364 0.7987 1 Cu Cu2 1 0.2500 0.1636 0.2013 1 Cu Cu2 1 0.2500 0.6636 0.2987 1 Cu Cu2 1 0.7500 0.3364 0.7013 1 Cu Cu3 1 0.7500 0.8320 0.2022 1 Cu Cu3 1 0.2500 0.1680 0.7978 1 Cu Cu3 1 0.2500 0.6680 0.7022 1 Cu Cu3 1 0.7500 0.3320 0.2978 1 Cu Cu4 1 0.7500 0.8211 0.3953 1 Cu Cu4 1 0.2500 0.1789 0.6047 1 Cu Cu4 1 0.2500 0.6789 0.8953 1 Cu Cu4 1 0.7500 0.3211 0.1047 1 ]
[]
[ 404, 868, 0, 0 ]
mp-2400
NaS
data_[Na4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5143] _cell_length_b [4.5143] _cell_length_c [10.2841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaS] _chemical_formula_sum '[Na4 S4]' _cell_volume [181.5021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Na Na1 2 0.3333 0.6667 0.2500 1 S S2 4 0.3333 0.6667 0.6446 1 ]
data_[Na4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5143] _cell_length_b [4.5143] _cell_length_c [10.2841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NaS] _chemical_formula_sum '[Na4 S4]' _cell_volume [181.5021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Na Na0 1 0.0000 0.0000 0.5000 1 Na Na1 1 0.6667 0.3333 0.7500 1 Na Na1 1 0.3333 0.6667 0.2500 1 S S2 1 0.6667 0.3333 0.3554 1 S S2 1 0.3333 0.6667 0.6446 1 S S2 1 0.3333 0.6667 0.8554 1 S S2 1 0.6667 0.3333 0.1446 1 ]
data_[Na12S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5143] _cell_length_b [4.5143] _cell_length_c [30.8524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NaS] _chemical_formula_sum '[Na12 S12]' _cell_volume [544.5064] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Na Na0 1 0.0000 0.0000 0.3333 1 Na Na0 1 0.0000 0.0000 0.6667 1 Na Na0 1 0.0000 0.0000 0.1667 1 Na Na0 1 0.0000 0.0000 0.5000 1 Na Na0 1 0.0000 0.0000 0.8333 1 Na Na1 1 0.3333 0.6667 0.0833 1 Na Na1 1 0.3333 0.6667 0.4167 1 Na Na1 1 0.3333 0.6667 0.7500 1 Na Na1 1 0.6667 0.3333 0.2500 1 Na Na1 1 0.6667 0.3333 0.5833 1 Na Na1 1 0.6667 0.3333 0.9167 1 S S2 1 0.3333 0.6667 0.2149 1 S S2 1 0.3333 0.6667 0.5482 1 S S2 1 0.3333 0.6667 0.8815 1 S S2 1 0.6667 0.3333 0.1185 1 S S2 1 0.6667 0.3333 0.4518 1 S S2 1 0.6667 0.3333 0.7851 1 S S2 1 0.6667 0.3333 0.0482 1 S S2 1 0.6667 0.3333 0.3815 1 S S2 1 0.6667 0.3333 0.7149 1 S S2 1 0.3333 0.6667 0.2851 1 S S2 1 0.3333 0.6667 0.6185 1 S S2 1 0.3333 0.6667 0.9518 1 ]
[ 1, 1, 3 ]
[ 341, 494, 0, 995 ]
mp-755297
Li2CoO2
data_[Li2Co1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.1530] _cell_length_b [3.1530] _cell_length_c [5.1243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2CoO2] _chemical_formula_sum '[Li2 Co1 O2]' _cell_volume [44.1179] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.6425 1 Co Co1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.2371 1 ]
data_[Li2Co1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.1530] _cell_length_b [3.1530] _cell_length_c [5.1243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li2CoO2] _chemical_formula_sum '[Li2 Co1 O2]' _cell_volume [44.1179] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.6667 0.3333 0.3575 1 Li Li0 1 0.3333 0.6667 0.6425 1 Co Co1 1 0.0000 0.0000 0.0000 1 O O2 1 0.6667 0.3333 0.7629 1 O O2 1 0.3333 0.6667 0.2371 1 ]
data_[Li6Co3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.1530] _cell_length_b [9.4591] _cell_length_c [5.1243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li2CoO2] _chemical_formula_sum '[Li6 Co3 O6]' _cell_volume [132.3537] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.3333 0.2222 0.6425 1 Li Li0 1 0.3333 0.5556 0.6425 1 Li Li0 1 0.3333 0.8889 0.6425 1 Li Li0 1 0.6667 0.1111 0.3575 1 Li Li0 1 0.6667 0.4444 0.3575 1 Li Li0 1 0.6667 0.7778 0.3575 1 Co Co1 1 0.0000 0.0000 0.0000 1 Co Co1 1 1.0000 0.3333 0.0000 1 Co Co1 1 1.0000 0.6667 0.0000 1 O O2 1 0.3333 0.2222 0.2371 1 O O2 1 0.3333 0.5556 0.2371 1 O O2 1 0.3333 0.8889 0.2371 1 O O2 1 0.6667 0.1111 0.7629 1 O O2 1 0.6667 0.4444 0.7629 1 O O2 1 0.6667 0.7778 0.7629 1 ]
[ 1, 3, 1 ]
[ 371, 431, 0, 742 ]
mp-1112148
Cs2NaMoI6
data_[Cs8Na4Mo4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0370] _cell_length_b [12.0370] _cell_length_c [12.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2NaMoI6] _chemical_formula_sum '[Cs8 Na4 Mo4 I24]' _cell_volume [1744.0368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2348 1 ]
data_[Cs2Na1Mo1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5114] _cell_length_b [8.5114] _cell_length_c [8.5114] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cs2NaMoI6] _chemical_formula_sum '[Cs2 Na1 Mo1 I6]' _cell_volume [436.0092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.2500 0.2500 0.2500 1 Cs Cs1 1 0.7500 0.7500 0.7500 1 Na Na2 1 0.5000 0.5000 0.5000 1 Mo Mo3 1 0.0000 0.0000 0.0000 1 I I4 1 0.2348 0.2348 0.7652 1 I I5 1 0.7652 0.7652 0.2348 1 I I6 1 0.7652 0.2348 0.2348 1 I I7 1 0.2348 0.7652 0.7652 1 I I8 1 0.2348 0.7652 0.2348 1 I I9 1 0.7652 0.2348 0.7652 1 ]
[]
[ 439, 0, 616, 0 ]
mp-20950
Nd(SiPt)2
data_[Nd2Si4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2516] _cell_length_b [4.2516] _cell_length_c [9.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd(SiPt)2] _chemical_formula_sum '[Nd2 Si4 Pt4]' _cell_volume [180.5140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3799 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
data_[Nd2Si4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2516] _cell_length_b [4.2516] _cell_length_c [9.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Nd(SiPt)2] _chemical_formula_sum '[Nd2 Si4 Pt4]' _cell_volume [180.5140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Nd Nd0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.3799 1 Si Si1 1 0.0000 0.0000 0.6201 1 Si Si1 1 0.5000 0.5000 0.8799 1 Si Si1 1 0.5000 0.5000 0.1201 1 Pt Pt2 1 0.0000 0.5000 0.2500 1 Pt Pt2 1 0.0000 0.5000 0.7500 1 Pt Pt2 1 0.5000 0.0000 0.2500 1 Pt Pt2 1 0.5000 0.0000 0.7500 1 ]
data_[Nd1Si2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8284] _cell_length_b [5.8284] _cell_length_c [5.8284] _cell_angle_alpha [137.2187] _cell_angle_beta [137.2187] _cell_angle_gamma [62.1017] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Nd(SiPt)2] _chemical_formula_sum '[Nd1 Si2 Pt2]' _cell_volume [90.2570] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.3799 0.3799 0.0000 1 Si Si2 1 0.6201 0.6201 0.0000 1 Pt Pt3 1 0.7500 0.2500 0.5000 1 Pt Pt4 1 0.2500 0.7500 0.5000 1 ]
data_[Nd4Si8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5031] _cell_length_b [4.2516] _cell_length_c [9.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Nd(SiPt)2] _chemical_formula_sum '[Nd4 Si8 Pt8]' _cell_volume [361.0281] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Nd Nd0 1 0.5000 0.0000 0.0000 1 Nd Nd0 1 0.2500 0.5000 0.5000 1 Nd Nd0 1 0.7500 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.3799 1 Si Si1 1 0.5000 0.0000 0.3799 1 Si Si1 1 0.0000 0.0000 0.6201 1 Si Si1 1 0.5000 0.0000 0.6201 1 Si Si1 1 0.2500 0.5000 0.8799 1 Si Si1 1 0.7500 0.5000 0.8799 1 Si Si1 1 0.2500 0.5000 0.1201 1 Si Si1 1 0.7500 0.5000 0.1201 1 Pt Pt2 1 0.0000 0.5000 0.2500 1 Pt Pt2 1 0.5000 0.5000 0.2500 1 Pt Pt2 1 0.0000 0.5000 0.7500 1 Pt Pt2 1 0.5000 0.5000 0.7500 1 Pt Pt2 1 0.2500 0.0000 0.2500 1 Pt Pt2 1 0.7500 0.0000 0.2500 1 Pt Pt2 1 0.2500 0.0000 0.7500 1 Pt Pt2 1 0.7500 0.0000 0.7500 1 ]
[ 2, 1, 1 ]
[ 372, 587, 433, 897 ]
mp-1019278
TbGeAu
data_[Tb2Ge2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.4847] _cell_length_b [4.4847] _cell_length_c [7.3816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [TbGeAu] _chemical_formula_sum '[Tb2 Ge2 Au2]' _cell_volume [128.5728] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2501 1 Ge Ge1 2 0.3333 0.6667 0.4559 1 Au Au2 2 0.3333 0.6667 0.0340 1 ]
data_[Tb2Ge2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4847] _cell_length_b [4.4847] _cell_length_c [7.3816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TbGeAu] _chemical_formula_sum '[Tb2 Ge2 Au2]' _cell_volume [128.5728] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.7499 1 Tb Tb0 1 0.0000 0.0000 0.2499 1 Ge Ge1 1 0.6667 0.3333 0.5441 1 Ge Ge1 1 0.3333 0.6667 0.0441 1 Au Au2 1 0.6667 0.3333 0.9660 1 Au Au2 1 0.3333 0.6667 0.4660 1 ]
data_[Tb8Ge8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9694] _cell_length_b [4.4847] _cell_length_c [14.7632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TbGeAu] _chemical_formula_sum '[Tb8 Ge8 Au8]' _cell_volume [514.2914] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.1250 1 Tb Tb0 1 0.0000 0.0000 0.6250 1 Tb Tb0 1 0.5000 0.0000 0.1250 1 Tb Tb0 1 0.5000 0.0000 0.6250 1 Tb Tb0 1 0.0000 0.0000 0.3750 1 Tb Tb0 1 0.0000 0.0000 0.8750 1 Tb Tb0 1 0.5000 0.0000 0.3750 1 Tb Tb0 1 0.5000 0.0000 0.8750 1 Ge Ge1 1 0.1667 0.6667 0.2280 1 Ge Ge1 1 0.1667 0.6667 0.7280 1 Ge Ge1 1 0.6667 0.6667 0.2280 1 Ge Ge1 1 0.6667 0.6667 0.7280 1 Ge Ge1 1 0.3333 0.3333 0.4780 1 Ge Ge1 1 0.3333 0.3333 0.9780 1 Ge Ge1 1 0.8333 0.3333 0.4780 1 Ge Ge1 1 0.8333 0.3333 0.9780 1 Au Au2 1 0.1667 0.6667 0.0170 1 Au Au2 1 0.1667 0.6667 0.5170 1 Au Au2 1 0.6667 0.6667 0.0170 1 Au Au2 1 0.6667 0.6667 0.5170 1 Au Au2 1 0.3333 0.3333 0.2670 1 Au Au2 1 0.3333 0.3333 0.7670 1 Au Au2 1 0.8333 0.3333 0.2670 1 Au Au2 1 0.8333 0.3333 0.7670 1 ]
[ 2, 1, 2 ]
[ 370, 461, 0, 1020 ]
mp-547792
KSbO3
data_[K6Sb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4752] _cell_length_b [5.4752] _cell_length_c [18.6373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KSbO3] _chemical_formula_sum '[K6 Sb6 O18]' _cell_volume [483.8469] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.3611 1 Sb Sb1 6 0.0000 0.0000 0.1642 1 O O2 18 0.0049 0.6022 0.4377 1 ]
data_[K2Sb2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.9704] _cell_length_b [6.9704] _cell_length_c [6.9704] _cell_angle_alpha [46.2506] _cell_angle_beta [46.2506] _cell_angle_gamma [46.2506] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KSbO3] _chemical_formula_sum '[K2 Sb2 O6]' _cell_volume [161.2823] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.3611 0.3611 0.3611 1 K K1 1 0.6389 0.6389 0.6389 1 Sb Sb2 1 0.1642 0.1642 0.1642 1 Sb Sb3 1 0.8358 0.8358 0.8358 1 O O4 1 0.0349 0.4426 0.8355 1 O O5 1 0.9651 0.5574 0.1645 1 O O6 1 0.4426 0.8355 0.0349 1 O O7 1 0.5574 0.1645 0.9651 1 O O8 1 0.8355 0.0349 0.4426 1 O O9 1 0.1645 0.9651 0.5574 1 ]
[]
[ 375, 0, 585, 0 ]
mp-16341
Li2HgGe
data_[Li8Hg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4742] _cell_length_b [6.4742] _cell_length_c [6.4742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2HgGe] _chemical_formula_sum '[Li8 Hg4 Ge4]' _cell_volume [271.3741] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
data_[Li8Hg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4742] _cell_length_b [6.4742] _cell_length_c [6.4742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li2HgGe] _chemical_formula_sum '[Li8 Hg4 Ge4]' _cell_volume [271.3741] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.2500 0.2500 0.2500 1 Li Li0 1 0.7500 0.7500 0.7500 1 Li Li0 1 0.7500 0.2500 0.2500 1 Li Li0 1 0.2500 0.7500 0.7500 1 Li Li0 1 0.7500 0.7500 0.2500 1 Li Li0 1 0.2500 0.2500 0.7500 1 Li Li0 1 0.2500 0.7500 0.2500 1 Li Li0 1 0.7500 0.2500 0.7500 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Hg Hg1 1 0.5000 0.0000 0.0000 1 Hg Hg1 1 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.0000 1 Ge Ge2 1 0.5000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.5000 0.5000 1 ]
data_[Li2Hg1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5780] _cell_length_b [4.5780] _cell_length_c [4.5780] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li2HgGe] _chemical_formula_sum '[Li2 Hg1 Ge1]' _cell_volume [67.8435] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.2500 0.2500 0.2500 1 Li Li1 1 0.7500 0.7500 0.7500 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
[]
[ 370, 771, 398, 0 ]
mp-1215947
YLu(BIr)8
data_[Y1Lu1B8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.3975] _cell_length_b [5.3975] _cell_length_c [7.4543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [YLu(BIr)8] _chemical_formula_sum '[Y1 Lu1 B8 Ir8]' _cell_volume [217.1684] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.0000 1 B B2 4 0.0000 0.3271 0.8469 1 B B3 4 0.1723 0.5000 0.3464 1 Ir Ir4 4 0.0000 0.2493 0.1432 1 Ir Ir5 4 0.2515 0.5000 0.6464 1 ]
data_[Y1Lu1B8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3975] _cell_length_b [5.3975] _cell_length_c [7.4543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [YLu(BIr)8] _chemical_formula_sum '[Y1 Lu1 B8 Ir8]' _cell_volume [217.1684] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.0000 1 B B2 1 0.0000 0.3271 0.8469 1 B B2 1 0.3271 0.0000 0.1531 1 B B2 1 0.0000 0.6729 0.8469 1 B B2 1 0.6729 0.0000 0.1531 1 B B3 1 0.1723 0.5000 0.3464 1 B B3 1 0.5000 0.8277 0.6536 1 B B3 1 0.8277 0.5000 0.3464 1 B B3 1 0.5000 0.1723 0.6536 1 Ir Ir4 1 0.0000 0.2493 0.1432 1 Ir Ir4 1 0.2493 0.0000 0.8568 1 Ir Ir4 1 0.0000 0.7507 0.1432 1 Ir Ir4 1 0.7507 0.0000 0.8568 1 Ir Ir5 1 0.2515 0.5000 0.6464 1 Ir Ir5 1 0.5000 0.7485 0.3536 1 Ir Ir5 1 0.7485 0.5000 0.6464 1 Ir Ir5 1 0.5000 0.2515 0.3536 1 ]
[]
[ 495, 865, 0, 0 ]
mp-1224950
FeCoSb4
data_[Fe1Co1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.7418] _cell_length_b [3.2708] _cell_length_c [6.4742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [FeCoSb4] _chemical_formula_sum '[Fe1 Co1 Sb4]' _cell_volume [121.5897] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.1951 0.0000 0.3545 1 Sb Sb3 2 0.3045 0.5000 0.8562 1 ]
data_[Fe1Co1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.2708] _cell_length_b [5.7418] _cell_length_c [6.4742] _cell_angle_alpha [90.1356] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [FeCoSb4] _chemical_formula_sum '[Fe1 Co1 Sb4]' _cell_volume [121.5897] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.8049 0.6455 1 Sb Sb2 1 0.0000 0.1951 0.3545 1 Sb Sb3 1 0.5000 0.6955 0.1438 1 Sb Sb3 1 0.5000 0.3045 0.8562 1 ]
data_[Fe4Co4Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7418] _cell_length_b [6.5417] _cell_length_c [12.9485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [FeCoSb4] _chemical_formula_sum '[Fe4 Co4 Sb16]' _cell_volume [486.3590] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Fe Fe0 1 0.0000 0.0000 0.5000 1 Fe Fe0 1 0.0000 0.5000 0.0000 1 Fe Fe0 1 0.0000 0.5000 0.5000 1 Co Co1 1 0.5000 0.2500 0.2500 1 Co Co1 1 0.5000 0.2500 0.7500 1 Co Co1 1 0.5000 0.7500 0.2500 1 Co Co1 1 0.5000 0.7500 0.7500 1 Sb Sb2 1 0.1951 0.0000 0.1772 1 Sb Sb2 1 0.1951 0.0000 0.6772 1 Sb Sb2 1 0.1951 0.5000 0.1772 1 Sb Sb2 1 0.1951 0.5000 0.6772 1 Sb Sb2 1 0.8049 0.0000 0.3228 1 Sb Sb2 1 0.8049 0.0000 0.8228 1 Sb Sb2 1 0.8049 0.5000 0.3228 1 Sb Sb2 1 0.8049 0.5000 0.8228 1 Sb Sb3 1 0.3045 0.2500 0.4281 1 Sb Sb3 1 0.3045 0.2500 0.9281 1 Sb Sb3 1 0.3045 0.7500 0.4281 1 Sb Sb3 1 0.3045 0.7500 0.9281 1 Sb Sb3 1 0.6955 0.2500 0.0719 1 Sb Sb3 1 0.6955 0.2500 0.5719 1 Sb Sb3 1 0.6955 0.7500 0.0719 1 Sb Sb3 1 0.6955 0.7500 0.5719 1 ]
[ 1, 2, 2 ]
[ 400, 461, 0, 1022 ]
mp-867272
LiAlCu2
data_[Li4Al4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8781] _cell_length_b [5.8781] _cell_length_c [5.8781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAlCu2] _chemical_formula_sum '[Li4 Al4 Cu8]' _cell_volume [203.1048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
data_[Li4Al4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8781] _cell_length_b [5.8781] _cell_length_c [5.8781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiAlCu2] _chemical_formula_sum '[Li4 Al4 Cu8]' _cell_volume [203.1048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Li Li0 1 0.5000 0.5000 0.0000 1 Li Li0 1 0.5000 0.0000 0.5000 1 Li Li0 1 0.0000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.0000 0.0000 1 Al Al1 1 0.0000 0.5000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Cu Cu2 1 0.2500 0.2500 0.2500 1 Cu Cu2 1 0.7500 0.7500 0.7500 1 Cu Cu2 1 0.7500 0.2500 0.2500 1 Cu Cu2 1 0.2500 0.7500 0.7500 1 Cu Cu2 1 0.7500 0.7500 0.2500 1 Cu Cu2 1 0.2500 0.2500 0.7500 1 Cu Cu2 1 0.2500 0.7500 0.2500 1 Cu Cu2 1 0.7500 0.2500 0.7500 1 ]
data_[Li1Al1Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1565] _cell_length_b [4.1565] _cell_length_c [4.1565] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiAlCu2] _chemical_formula_sum '[Li1 Al1 Cu2]' _cell_volume [50.7762] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Cu Cu2 1 0.2500 0.2500 0.2500 1 Cu Cu3 1 0.7500 0.7500 0.7500 1 ]
[]
[ 370, 771, 398, 0 ]
mp-1185774
Mg2Sc
data_[Mg8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2597] _cell_length_b [16.5897] _cell_length_c [5.1787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Mg2Sc] _chemical_formula_sum '[Mg8 Sc4]' _cell_volume [280.0484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.1110 0.7500 1 Mg Mg1 4 0.0000 0.2230 0.2500 1 Sc Sc2 4 0.0000 0.4440 0.7500 1 ]
data_[Mg8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.2597] _cell_length_b [5.1787] _cell_length_c [16.5897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mg2Sc] _chemical_formula_sum '[Mg8 Sc4]' _cell_volume [280.0484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.2500 0.8890 1 Mg Mg0 1 0.0000 0.7500 0.1110 1 Mg Mg0 1 0.5000 0.2500 0.3890 1 Mg Mg0 1 0.5000 0.7500 0.6110 1 Mg Mg1 1 1.0000 0.7500 0.7770 1 Mg Mg1 1 0.0000 0.2500 0.2230 1 Mg Mg1 1 0.5000 0.7500 0.2770 1 Mg Mg1 1 0.5000 0.2500 0.7230 1 Sc Sc2 1 1.0000 0.2500 0.5560 1 Sc Sc2 1 1.0000 0.7500 0.4440 1 Sc Sc2 1 0.5000 0.2500 0.0560 1 Sc Sc2 1 0.5000 0.7500 0.9440 1 ]
data_[Mg4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.4534] _cell_length_b [8.4534] _cell_length_c [5.1787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [157.7674] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mg2Sc] _chemical_formula_sum '[Mg4 Sc2]' _cell_volume [140.0242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.8890 0.1110 0.7500 1 Mg Mg1 1 0.1110 0.8890 0.2500 1 Mg Mg2 1 0.7770 0.2230 0.2500 1 Mg Mg3 1 0.2230 0.7770 0.7500 1 Sc Sc4 1 0.5560 0.4440 0.7500 1 Sc Sc5 1 0.4440 0.5560 0.2500 1 ]
data_[Mg16Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.2597] _cell_length_b [16.5897] _cell_length_c [10.3574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mg2Sc] _chemical_formula_sum '[Mg16 Sc8]' _cell_volume [560.0967] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.1110 0.3750 1 Mg Mg0 1 0.0000 0.1110 0.8750 1 Mg Mg0 1 0.0000 0.8890 0.1250 1 Mg Mg0 1 0.0000 0.8890 0.6250 1 Mg Mg0 1 0.5000 0.6110 0.3750 1 Mg Mg0 1 0.5000 0.6110 0.8750 1 Mg Mg0 1 0.5000 0.3890 0.1250 1 Mg Mg0 1 0.5000 0.3890 0.6250 1 Mg Mg1 1 0.0000 0.2230 0.1250 1 Mg Mg1 1 0.0000 0.2230 0.6250 1 Mg Mg1 1 0.0000 0.7770 0.3750 1 Mg Mg1 1 0.0000 0.7770 0.8750 1 Mg Mg1 1 0.5000 0.7230 0.1250 1 Mg Mg1 1 0.5000 0.7230 0.6250 1 Mg Mg1 1 0.5000 0.2770 0.3750 1 Mg Mg1 1 0.5000 0.2770 0.8750 1 Sc Sc2 1 0.0000 0.4440 0.3750 1 Sc Sc2 1 0.0000 0.4440 0.8750 1 Sc Sc2 1 0.0000 0.5560 0.1250 1 Sc Sc2 1 0.0000 0.5560 0.6250 1 Sc Sc2 1 0.5000 0.9440 0.3750 1 Sc Sc2 1 0.5000 0.9440 0.8750 1 Sc Sc2 1 0.5000 0.0560 0.1250 1 Sc Sc2 1 0.5000 0.0560 0.6250 1 ]
[ 1, 1, 2 ]
[ 340, 618, 432, 993 ]
mp-776164
LiFeF4
data_[Li2Fe2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6494] _cell_length_b [4.7727] _cell_length_c [5.6591] _cell_angle_alpha [90.0000] _cell_angle_beta [114.6377] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiFeF4] _chemical_formula_sum '[Li2 Fe2 F8]' _cell_volume [138.6956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.5000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 F F2 4 0.1424 0.2069 0.3398 1 F F3 4 0.3271 0.6855 0.6376 1 ]
data_[Li2Fe2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7727] _cell_length_b [5.6494] _cell_length_c [5.6591] _cell_angle_alpha [114.6377] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiFeF4] _chemical_formula_sum '[Li2 Fe2 F8]' _cell_volume [138.6956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.5000 1 Li Li0 1 0.5000 0.5000 1.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 1.0000 0.5000 1 F F2 1 0.7931 0.8576 0.6602 1 F F2 1 0.2069 0.1424 0.3398 1 F F2 1 0.2931 0.1424 0.8398 1 F F2 1 0.7069 0.8576 0.1602 1 F F3 1 0.3145 0.6729 0.3624 1 F F3 1 0.6855 0.3271 0.6376 1 F F3 1 0.8145 0.3271 0.1376 1 F F3 1 0.1855 0.6729 0.8624 1 ]
data_[Li4Fe4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.2988] _cell_length_b [4.7727] _cell_length_c [5.6591] _cell_angle_alpha [90.0000] _cell_angle_beta [114.6377] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiFeF4] _chemical_formula_sum '[Li4 Fe4 F16]' _cell_volume [277.3913] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.2500 0.0000 0.5000 1 Li Li0 1 0.7500 0.0000 0.5000 1 Li Li0 1 0.2500 0.5000 0.0000 1 Li Li0 1 0.7500 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.5000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 F F2 1 0.0712 0.2069 0.3398 1 F F2 1 0.5712 0.2069 0.3398 1 F F2 1 0.4288 0.7931 0.6602 1 F F2 1 0.9288 0.7931 0.6602 1 F F2 1 0.4288 0.7069 0.1602 1 F F2 1 0.9288 0.7069 0.1602 1 F F2 1 0.0712 0.2931 0.8398 1 F F2 1 0.5712 0.2931 0.8398 1 F F3 1 0.1635 0.6855 0.6376 1 F F3 1 0.6635 0.6855 0.6376 1 F F3 1 0.3365 0.3145 0.3624 1 F F3 1 0.8365 0.3145 0.3624 1 F F3 1 0.3365 0.1855 0.8624 1 F F3 1 0.8365 0.1855 0.8624 1 F F3 1 0.1635 0.8145 0.1376 1 F F3 1 0.6635 0.8145 0.1376 1 ]
[ 2, 1, 1 ]
[ 401, 648, 0, 1023 ]
mp-30875
Ti2Sn
data_[Ti4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7532] _cell_length_b [4.7532] _cell_length_c [5.6418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti2Sn] _chemical_formula_sum '[Ti4 Sn2]' _cell_volume [110.3888] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.3333 0.6667 0.7500 1 Sn Sn2 2 0.3333 0.6667 0.2500 1 ]
data_[Ti4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7532] _cell_length_b [4.7532] _cell_length_c [5.6418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ti2Sn] _chemical_formula_sum '[Ti4 Sn2]' _cell_volume [110.3888] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ti Ti0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.6667 0.3333 0.2500 1 Ti Ti1 1 0.3333 0.6667 0.7500 1 Sn Sn2 1 0.6667 0.3333 0.7500 1 Sn Sn2 1 0.3333 0.6667 0.2500 1 ]
data_[Ti16Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7532] _cell_length_b [9.5065] _cell_length_c [11.2836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ti2Sn] _chemical_formula_sum '[Ti16 Sn8]' _cell_volume [441.5551] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ti Ti0 1 0.0000 0.0000 0.5000 1 Ti Ti0 1 0.0000 0.5000 0.0000 1 Ti Ti0 1 0.0000 0.5000 0.5000 1 Ti Ti0 1 0.0000 0.0000 0.2500 1 Ti Ti0 1 0.0000 0.0000 0.7500 1 Ti Ti0 1 0.0000 0.5000 0.2500 1 Ti Ti0 1 0.0000 0.5000 0.7500 1 Ti Ti1 1 0.3333 0.3333 0.3750 1 Ti Ti1 1 0.3333 0.3333 0.8750 1 Ti Ti1 1 0.3333 0.8333 0.3750 1 Ti Ti1 1 0.3333 0.8333 0.8750 1 Ti Ti1 1 0.6667 0.1667 0.1250 1 Ti Ti1 1 0.6667 0.1667 0.6250 1 Ti Ti1 1 0.6667 0.6667 0.1250 1 Ti Ti1 1 0.6667 0.6667 0.6250 1 Sn Sn2 1 0.3333 0.3333 0.1250 1 Sn Sn2 1 0.3333 0.3333 0.6250 1 Sn Sn2 1 0.3333 0.8333 0.1250 1 Sn Sn2 1 0.3333 0.8333 0.6250 1 Sn Sn2 1 0.6667 0.1667 0.3750 1 Sn Sn2 1 0.6667 0.1667 0.8750 1 Sn Sn2 1 0.6667 0.6667 0.3750 1 Sn Sn2 1 0.6667 0.6667 0.8750 1 ]
[ 1, 2, 2 ]
[ 341, 432, 0, 993 ]
mp-15822
LiSmGe
data_[Li3Sm3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2231] _cell_length_b [7.2231] _cell_length_c [4.3344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LiSmGe] _chemical_formula_sum '[Li3 Sm3 Ge3]' _cell_volume [195.8415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.2329 0.5000 1 Sm Sm1 3 0.0000 0.5795 0.0000 1 Ge Ge2 2 0.3333 0.6667 0.5000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
data_[Li3Sm3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.3344] _cell_length_b [7.2231] _cell_length_c [7.2231] _cell_angle_alpha [120.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiSmGe] _chemical_formula_sum '[Li3 Sm3 Ge3]' _cell_volume [195.8415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.0000 0.2329 1 Li Li0 1 0.5000 0.7671 0.7671 1 Li Li0 1 0.5000 0.2329 1.0000 1 Sm Sm1 1 1.0000 0.0000 0.5795 1 Sm Sm1 1 0.0000 0.4205 0.4205 1 Sm Sm1 1 1.0000 0.5795 0.0000 1 Ge Ge2 1 0.5000 0.6667 0.3333 1 Ge Ge2 1 0.5000 0.3333 0.6667 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
data_[Li6Sm6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [14.4462] _cell_length_b [7.2231] _cell_length_c [4.3344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiSmGe] _chemical_formula_sum '[Li6 Sm6 Ge6]' _cell_volume [391.6830] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.2329 0.5000 1 Li Li0 1 0.5000 0.2329 0.5000 1 Li Li0 1 0.1165 0.0000 0.5000 1 Li Li0 1 0.6165 0.0000 0.5000 1 Li Li0 1 0.3835 0.7671 0.5000 1 Li Li0 1 0.8835 0.7671 0.5000 1 Sm Sm1 1 0.0000 0.5795 0.0000 1 Sm Sm1 1 0.5000 0.5795 0.0000 1 Sm Sm1 1 0.2897 0.0000 0.0000 1 Sm Sm1 1 0.7897 0.0000 0.0000 1 Sm Sm1 1 0.2103 0.4205 0.0000 1 Sm Sm1 1 0.7103 0.4205 0.0000 1 Ge Ge2 1 0.1667 0.6667 0.5000 1 Ge Ge2 1 0.6667 0.6667 0.5000 1 Ge Ge2 1 0.3333 0.3333 0.5000 1 Ge Ge2 1 0.8333 0.3333 0.5000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge3 1 0.5000 0.0000 0.0000 1 ]
[ 2, 1, 1 ]
[ 401, 554, 0, 834 ]
mp-1111567
K2ScTlF6
data_[K8Sc4Tl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.3473] _cell_length_b [9.3473] _cell_length_c [9.3473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2ScTlF6] _chemical_formula_sum '[K8 Sc4 Tl4 F24]' _cell_volume [816.6877] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2174 1 ]
data_[K2Sc1Tl1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.6095] _cell_length_b [6.6095] _cell_length_c [6.6095] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [K2ScTlF6] _chemical_formula_sum '[K2 Sc1 Tl1 F6]' _cell_volume [204.1719] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.2500 0.2500 0.2500 1 K K1 1 0.7500 0.7500 0.7500 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Tl Tl3 1 0.5000 0.5000 0.5000 1 F F4 1 0.2174 0.2174 0.7826 1 F F5 1 0.7826 0.7826 0.2174 1 F F6 1 0.7826 0.2174 0.2174 1 F F7 1 0.2174 0.7826 0.7826 1 F F8 1 0.2174 0.7826 0.2174 1 F F9 1 0.7826 0.2174 0.7826 1 ]
[]
[ 435, 0, 616, 0 ]
mp-684705
CaLaMnMoO6
data_[Ca2La2Mn2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.8775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.6098] _cell_length_b [5.7746] _cell_length_c [9.7721] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3107] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [CaLaMnMoO6] _chemical_formula_sum '[Ca2 La2 Mn2 Mo2 O12]' _cell_volume [261.4808] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.2342 0.3054 0.7455 1 La La1 2 0.7655 0.1971 0.2564 1 Mn Mn2 2 0.0005 0.2524 0.0001 1 Mo Mo3 2 0.5017 0.2521 0.5011 1 O O4 2 0.1548 0.4427 0.4487 1 O O5 2 0.2697 0.0298 0.9452 1 O O6 2 0.3556 0.2899 0.2571 1 O O7 2 0.6386 0.2145 0.7421 1 O O8 2 0.7315 0.4683 0.0522 1 O O9 2 0.8478 0.0599 0.5516 1 ]
data_[Ca2La2Mn2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.8775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6098] _cell_length_b [5.7746] _cell_length_c [8.0724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CaLaMnMoO6] _chemical_formula_sum '[Ca2 La2 Mn2 Mo2 O12]' _cell_volume [261.4808] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5113 0.6946 0.7455 1 Ca Ca0 1 0.0113 0.3054 0.2455 1 La La1 1 0.4909 0.8029 0.2564 1 La La1 1 0.9909 0.1971 0.7564 1 Mn Mn2 1 0.9997 0.7476 0.0001 1 Mn Mn2 1 0.4997 0.2524 0.5001 1 Mo Mo3 1 0.9994 0.7479 0.5011 1 Mo Mo3 1 0.4994 0.2521 0.0011 1 O O4 1 0.2939 0.5573 0.4487 1 O O4 1 0.7939 0.4427 0.9487 1 O O5 1 0.6754 0.9702 0.9452 1 O O5 1 0.1754 0.0298 0.4452 1 O O6 1 0.9015 0.7101 0.2571 1 O O6 1 0.4015 0.2899 0.7571 1 O O7 1 0.1034 0.7855 0.7421 1 O O7 1 0.6034 0.2145 0.2421 1 O O8 1 0.3207 0.5317 0.0522 1 O O8 1 0.8207 0.4683 0.5522 1 O O9 1 0.7038 0.9401 0.5516 1 O O9 1 0.2038 0.0599 0.0516 1 ]
[]
[ 648, 957, 0, 0 ]
mp-2832
Cr2Se3
data_[Cr12Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.3592] _cell_length_b [6.3592] _cell_length_c [17.6831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cr2Se3] _chemical_formula_sum '[Cr12 Se18]' _cell_volume [619.2909] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 6 0.0000 0.0000 0.3239 1 Cr Cr1 3 -0.0000 0.0000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.0000 1 Se Se3 18 0.0079 0.6579 0.2542 1 ]
data_[Cr4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.9443] _cell_length_b [6.9443] _cell_length_c [6.9443] _cell_angle_alpha [54.4998] _cell_angle_beta [54.4998] _cell_angle_gamma [54.4998] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cr2Se3] _chemical_formula_sum '[Cr4 Se6]' _cell_volume [206.4303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.3239 0.3239 0.3239 1 Cr Cr1 1 0.6761 0.6761 0.6761 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 Cr Cr3 1 0.0000 0.0000 0.0000 1 Se Se4 1 0.9042 0.2621 0.5962 1 Se Se5 1 0.0958 0.7379 0.4038 1 Se Se6 1 0.2621 0.5962 0.9042 1 Se Se7 1 0.7379 0.4038 0.0958 1 Se Se8 1 0.5962 0.9042 0.2621 1 Se Se9 1 0.4038 0.0958 0.7379 1 ]
[]
[ 380, 0, 556, 0 ]
mp-865364
DyTaRu2
data_[Dy4Ta4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5493] _cell_length_b [6.5493] _cell_length_c [6.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyTaRu2] _chemical_formula_sum '[Dy4 Ta4 Ru8]' _cell_volume [280.9213] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
data_[Dy4Ta4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.5493] _cell_length_b [6.5493] _cell_length_c [6.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [DyTaRu2] _chemical_formula_sum '[Dy4 Ta4 Ru8]' _cell_volume [280.9213] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Dy Dy0 1 0.5000 0.5000 0.0000 1 Dy Dy0 1 0.5000 0.0000 0.5000 1 Dy Dy0 1 0.0000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Ta Ta1 1 0.5000 0.0000 0.0000 1 Ta Ta1 1 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.2500 0.2500 0.2500 1 Ru Ru2 1 0.7500 0.7500 0.7500 1 Ru Ru2 1 0.7500 0.2500 0.2500 1 Ru Ru2 1 0.2500 0.7500 0.7500 1 Ru Ru2 1 0.7500 0.7500 0.2500 1 Ru Ru2 1 0.2500 0.2500 0.7500 1 Ru Ru2 1 0.2500 0.7500 0.2500 1 Ru Ru2 1 0.7500 0.2500 0.7500 1 ]
data_[Dy1Ta1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.6311] _cell_length_b [4.6311] _cell_length_c [4.6311] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [DyTaRu2] _chemical_formula_sum '[Dy1 Ta1 Ru2]' _cell_volume [70.2303] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.2500 0.2500 0.2500 1 Ru Ru3 1 0.7500 0.7500 0.7500 1 ]
[]
[ 370, 771, 398, 0 ]
mp-12571
HfBeSi
data_[Hf2Be2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.7080] _cell_length_b [3.7080] _cell_length_c [7.1347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfBeSi] _chemical_formula_sum '[Hf2 Be2 Si2]' _cell_volume [84.9526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.3333 0.6667 0.2500 1 Si Si2 2 0.3333 0.6667 0.7500 1 ]
data_[Hf2Be2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7080] _cell_length_b [3.7080] _cell_length_c [7.1347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [HfBeSi] _chemical_formula_sum '[Hf2 Be2 Si2]' _cell_volume [84.9526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Hf Hf0 1 0.0000 0.0000 0.5000 1 Be Be1 1 0.6667 0.3333 0.7500 1 Be Be1 1 0.3333 0.6667 0.2500 1 Si Si2 1 0.6667 0.3333 0.2500 1 Si Si2 1 0.3333 0.6667 0.7500 1 ]
data_[Hf8Be8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7080] _cell_length_b [7.4159] _cell_length_c [14.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [HfBeSi] _chemical_formula_sum '[Hf8 Be8 Si8]' _cell_volume [339.8102] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Hf Hf0 1 0.0000 0.0000 0.5000 1 Hf Hf0 1 0.0000 0.5000 0.0000 1 Hf Hf0 1 0.0000 0.5000 0.5000 1 Hf Hf0 1 0.0000 0.0000 0.2500 1 Hf Hf0 1 0.0000 0.0000 0.7500 1 Hf Hf0 1 0.0000 0.5000 0.2500 1 Hf Hf0 1 0.0000 0.5000 0.7500 1 Be Be1 1 0.3333 0.3333 0.1250 1 Be Be1 1 0.3333 0.3333 0.6250 1 Be Be1 1 0.3333 0.8333 0.1250 1 Be Be1 1 0.3333 0.8333 0.6250 1 Be Be1 1 0.6667 0.1667 0.3750 1 Be Be1 1 0.6667 0.1667 0.8750 1 Be Be1 1 0.6667 0.6667 0.3750 1 Be Be1 1 0.6667 0.6667 0.8750 1 Si Si2 1 0.3333 0.3333 0.3750 1 Si Si2 1 0.3333 0.3333 0.8750 1 Si Si2 1 0.3333 0.8333 0.3750 1 Si Si2 1 0.3333 0.8333 0.8750 1 Si Si2 1 0.6667 0.1667 0.1250 1 Si Si2 1 0.6667 0.1667 0.6250 1 Si Si2 1 0.6667 0.6667 0.1250 1 Si Si2 1 0.6667 0.6667 0.6250 1 ]
[ 1, 2, 2 ]
[ 369, 460, 0, 1020 ]
mp-1225679
ErGaNi
data_[Er4Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6586] _cell_length_b [4.1784] _cell_length_c [6.7770] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ErGaNi] _chemical_formula_sum '[Er4 Ga4 Ni4]' _cell_volume [212.5030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0565 0.5000 0.8121 1 Ga Ga1 4 0.1744 0.0000 0.6006 1 Ni Ni2 4 0.1591 0.0000 0.2059 1 ]
data_[Er4Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1784] _cell_length_b [6.7770] _cell_length_c [7.5368] _cell_angle_alpha [95.3037] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ErGaNi] _chemical_formula_sum '[Er4 Ga4 Ni4]' _cell_volume [212.5030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.2444 0.0565 1 Er Er0 1 0.5000 0.7556 0.9435 1 Er Er0 1 0.0000 0.7444 0.5565 1 Er Er0 1 0.0000 0.2556 0.4435 1 Ga Ga1 1 0.0000 0.5738 0.1744 1 Ga Ga1 1 0.0000 0.4262 0.8256 1 Ga Ga1 1 0.5000 0.0738 0.6744 1 Ga Ga1 1 0.5000 0.9262 0.3256 1 Ni Ni2 1 0.0000 0.9532 0.1591 1 Ni Ni2 1 0.0000 0.0468 0.8409 1 Ni Ni2 1 0.5000 0.4532 0.6591 1 Ni Ni2 1 0.5000 0.5468 0.3409 1 ]
data_[Er2Ga2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2618] _cell_length_b [5.2618] _cell_length_c [6.7770] _cell_angle_alpha [54.7057] _cell_angle_beta [125.2943] _cell_angle_gamma [133.2127] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ErGaNi] _chemical_formula_sum '[Er2 Ga2 Ni2]' _cell_volume [106.2515] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.4435 0.5565 0.1879 1 Er Er1 1 0.5565 0.4435 0.8121 1 Ga Ga2 1 0.8256 0.1744 0.3994 1 Ga Ga3 1 0.1744 0.8256 0.6006 1 Ni Ni4 1 0.8409 0.1591 0.7941 1 Ni Ni5 1 0.1591 0.8409 0.2059 1 ]
data_[Er8Ga8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.6586] _cell_length_b [4.1784] _cell_length_c [13.5539] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ErGaNi] _chemical_formula_sum '[Er8 Ga8 Ni8]' _cell_volume [425.0059] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0565 0.5000 0.4061 1 Er Er0 1 0.0565 0.5000 0.9061 1 Er Er0 1 0.9435 0.5000 0.0939 1 Er Er0 1 0.9435 0.5000 0.5939 1 Er Er0 1 0.5565 0.0000 0.4061 1 Er Er0 1 0.5565 0.0000 0.9061 1 Er Er0 1 0.4435 0.0000 0.0939 1 Er Er0 1 0.4435 0.0000 0.5939 1 Ga Ga1 1 0.1744 0.0000 0.3003 1 Ga Ga1 1 0.1744 0.0000 0.8003 1 Ga Ga1 1 0.8256 0.0000 0.1997 1 Ga Ga1 1 0.8256 0.0000 0.6997 1 Ga Ga1 1 0.6744 0.5000 0.3003 1 Ga Ga1 1 0.6744 0.5000 0.8003 1 Ga Ga1 1 0.3256 0.5000 0.1997 1 Ga Ga1 1 0.3256 0.5000 0.6997 1 Ni Ni2 1 0.1591 0.0000 0.1029 1 Ni Ni2 1 0.1591 0.0000 0.6029 1 Ni Ni2 1 0.8409 0.0000 0.3971 1 Ni Ni2 1 0.8409 0.0000 0.8971 1 Ni Ni2 1 0.6591 0.5000 0.1029 1 Ni Ni2 1 0.6591 0.5000 0.6029 1 Ni Ni2 1 0.3409 0.5000 0.3971 1 Ni Ni2 1 0.3409 0.5000 0.8971 1 ]
[ 1, 1, 2 ]
[ 369, 646, 462, 1020 ]
mp-1102038
MgH2
data_[Mg4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [4.8232] _cell_length_b [4.8232] _cell_length_c [4.8232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [MgH2] _chemical_formula_sum '[Mg4 H8]' _cell_volume [112.2057] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 H H1 8 0.1519 0.6519 0.8481 1 ]
data_[Mg4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8232] _cell_length_b [4.8232] _cell_length_c [4.8232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgH2] _chemical_formula_sum '[Mg4 H8]' _cell_volume [112.2057] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Mg Mg0 1 0.5000 0.0000 0.5000 1 Mg Mg0 1 0.5000 0.5000 0.0000 1 Mg Mg0 1 0.0000 0.5000 0.5000 1 H H1 1 0.1519 0.6519 0.8481 1 H H1 1 0.8481 0.3481 0.1519 1 H H1 1 0.3481 0.3481 0.3481 1 H H1 1 0.6519 0.6519 0.6519 1 H H1 1 0.6519 0.8481 0.1519 1 H H1 1 0.3481 0.1519 0.8481 1 H H1 1 0.8481 0.1519 0.6519 1 H H1 1 0.1519 0.8481 0.3481 1 ]
data_[Mg8H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8232] _cell_length_b [9.6465] _cell_length_c [4.8232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgH2] _chemical_formula_sum '[Mg8 H16]' _cell_volume [224.4114] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Mg Mg0 1 0.0000 0.5000 0.0000 1 Mg Mg0 1 0.5000 0.0000 0.5000 1 Mg Mg0 1 0.5000 0.5000 0.5000 1 Mg Mg0 1 0.5000 0.2500 0.0000 1 Mg Mg0 1 0.5000 0.7500 0.0000 1 Mg Mg0 1 0.0000 0.2500 0.5000 1 Mg Mg0 1 0.0000 0.7500 0.5000 1 H H1 1 0.1519 0.3260 0.8481 1 H H1 1 0.1519 0.8260 0.8481 1 H H1 1 0.8481 0.1740 0.1519 1 H H1 1 0.8481 0.6740 0.1519 1 H H1 1 0.3481 0.1740 0.3481 1 H H1 1 0.3481 0.6740 0.3481 1 H H1 1 0.6519 0.3260 0.6519 1 H H1 1 0.6519 0.8260 0.6519 1 H H1 1 0.6519 0.4240 0.1519 1 H H1 1 0.6519 0.9240 0.1519 1 H H1 1 0.3481 0.0760 0.8481 1 H H1 1 0.3481 0.5760 0.8481 1 H H1 1 0.8481 0.0760 0.6519 1 H H1 1 0.8481 0.5760 0.6519 1 H H1 1 0.1519 0.4240 0.3481 1 H H1 1 0.1519 0.9240 0.3481 1 ]
[ 1, 2, 1 ]
[ 309, 617, 0, 991 ]
mp-1187002
Sm2MgCd
data_[Sm8Mg4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6581] _cell_length_b [7.6581] _cell_length_c [7.6581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sm2MgCd] _chemical_formula_sum '[Sm8 Mg4 Cd4]' _cell_volume [449.1144] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
data_[Sm8Mg4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6581] _cell_length_b [7.6581] _cell_length_c [7.6581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sm2MgCd] _chemical_formula_sum '[Sm8 Mg4 Cd4]' _cell_volume [449.1144] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.2500 0.2500 0.2500 1 Sm Sm0 1 0.7500 0.7500 0.7500 1 Sm Sm0 1 0.7500 0.2500 0.2500 1 Sm Sm0 1 0.2500 0.7500 0.7500 1 Sm Sm0 1 0.7500 0.7500 0.2500 1 Sm Sm0 1 0.2500 0.2500 0.7500 1 Sm Sm0 1 0.2500 0.7500 0.2500 1 Sm Sm0 1 0.7500 0.2500 0.7500 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Mg Mg1 1 0.5000 0.0000 0.5000 1 Mg Mg1 1 0.0000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
data_[Sm2Mg1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4151] _cell_length_b [5.4151] _cell_length_c [5.4151] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sm2MgCd] _chemical_formula_sum '[Sm2 Mg1 Cd1]' _cell_volume [112.2786] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.2500 0.2500 0.2500 1 Sm Sm1 1 0.7500 0.7500 0.7500 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 ]
[]
[ 370, 771, 399, 0 ]
mp-15634
Cs2NaTiF6
data_[Cs12Na6Ti6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.3868] _cell_length_b [6.3868] _cell_length_c [31.3884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2NaTiF6] _chemical_formula_sum '[Cs12 Na6 Ti6 F36]' _cell_volume [1108.8254] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.1280 1 Cs Cs1 6 0.0000 0.0000 0.2816 1 Na Na2 6 0.0000 0.0000 0.4028 1 Ti Ti3 3 -0.0000 -0.0000 0.5000 1 Ti Ti4 3 0.0000 0.0000 0.0000 1 F F5 18 0.0359 0.5179 0.7035 1 F F6 18 0.0469 0.5234 0.1279 1 ]
data_[Cs4Na2Ti2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.0936] _cell_length_b [11.0936] _cell_length_c [11.0936] _cell_angle_alpha [33.4598] _cell_angle_beta [33.4598] _cell_angle_gamma [33.4598] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cs2NaTiF6] _chemical_formula_sum '[Cs4 Na2 Ti2 F12]' _cell_volume [369.6085] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.1280 0.1280 0.1280 1 Cs Cs1 1 0.8720 0.8720 0.8720 1 Cs Cs2 1 0.2816 0.2816 0.2816 1 Cs Cs3 1 0.7184 0.7184 0.7184 1 Na Na4 1 0.4028 0.4028 0.4028 1 Na Na5 1 0.5972 0.5972 0.5972 1 Ti Ti6 1 0.5000 0.5000 0.5000 1 Ti Ti7 1 0.0000 0.0000 0.0000 1 F F8 1 0.1855 0.7394 0.1855 1 F F9 1 0.8145 0.2606 0.8145 1 F F10 1 0.7394 0.1855 0.1855 1 F F11 1 0.2606 0.8145 0.8145 1 F F12 1 0.1855 0.1855 0.7394 1 F F13 1 0.8145 0.8145 0.2606 1 F F14 1 0.6045 0.1748 0.6045 1 F F15 1 0.3955 0.8252 0.3955 1 F F16 1 0.1748 0.6045 0.6045 1 F F17 1 0.8252 0.3955 0.3955 1 F F18 1 0.6045 0.6045 0.1748 1 F F19 1 0.3955 0.3955 0.8252 1 ]
[]
[ 536, 0, 941, 0 ]
mp-1667
Co2Ge
data_[Co4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0053] _cell_length_b [4.0053] _cell_length_c [5.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Co2Ge] _chemical_formula_sum '[Co4 Ge2]' _cell_volume [69.6741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.3333 0.6667 0.7500 1 Ge Ge2 2 0.3333 0.6667 0.2500 1 ]
data_[Co4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.0053] _cell_length_b [4.0053] _cell_length_c [5.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Co2Ge] _chemical_formula_sum '[Co4 Ge2]' _cell_volume [69.6741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Co Co0 1 0.0000 0.0000 0.5000 1 Co Co1 1 0.6667 0.3333 0.2500 1 Co Co1 1 0.3333 0.6667 0.7500 1 Ge Ge2 1 0.6667 0.3333 0.7500 1 Ge Ge2 1 0.3333 0.6667 0.2500 1 ]
data_[Co16Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [16.0211] _cell_length_b [4.0053] _cell_length_c [5.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Co2Ge] _chemical_formula_sum '[Co16 Ge8]' _cell_volume [278.6965] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Co Co0 1 0.2500 0.0000 0.0000 1 Co Co0 1 0.5000 0.0000 0.0000 1 Co Co0 1 0.7500 0.0000 0.0000 1 Co Co0 1 0.0000 0.0000 0.5000 1 Co Co0 1 0.2500 0.0000 0.5000 1 Co Co0 1 0.5000 0.0000 0.5000 1 Co Co0 1 0.7500 0.0000 0.5000 1 Co Co1 1 0.0833 0.6667 0.7500 1 Co Co1 1 0.3333 0.6667 0.7500 1 Co Co1 1 0.5833 0.6667 0.7500 1 Co Co1 1 0.8333 0.6667 0.7500 1 Co Co1 1 0.1667 0.3333 0.2500 1 Co Co1 1 0.4167 0.3333 0.2500 1 Co Co1 1 0.6667 0.3333 0.2500 1 Co Co1 1 0.9167 0.3333 0.2500 1 Ge Ge2 1 0.0833 0.6667 0.2500 1 Ge Ge2 1 0.3333 0.6667 0.2500 1 Ge Ge2 1 0.5833 0.6667 0.2500 1 Ge Ge2 1 0.8333 0.6667 0.2500 1 Ge Ge2 1 0.1667 0.3333 0.7500 1 Ge Ge2 1 0.4167 0.3333 0.7500 1 Ge Ge2 1 0.6667 0.3333 0.7500 1 Ge Ge2 1 0.9167 0.3333 0.7500 1 ]
[ 4, 1, 1 ]
[ 340, 431, 0, 993 ]
mp-29337
Tl3BS3
data_[Tl6B2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7899] _cell_length_b [9.9908] _cell_length_c [6.7377] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1603] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tl3BS3] _chemical_formula_sum '[Tl6 B2 S6]' _cell_volume [385.7968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2859 0.5485 0.6713 1 Tl Tl1 2 0.1596 0.2500 0.0087 1 B B2 2 0.3877 0.7500 0.2607 1 S S3 4 0.2508 0.5905 0.1802 1 S S4 2 0.3346 0.2500 0.5720 1 ]
data_[Tl6B2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7899] _cell_length_b [6.7377] _cell_length_c [9.9908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [98.1603] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tl3BS3] _chemical_formula_sum '[Tl6 B2 S6]' _cell_volume [385.7968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.7141 0.3287 0.4515 1 Tl Tl0 1 0.2859 0.6713 0.5485 1 Tl Tl0 1 0.2859 0.6713 0.9515 1 Tl Tl0 1 0.7141 0.3287 0.0485 1 Tl Tl1 1 0.8404 0.9913 0.7500 1 Tl Tl1 1 0.1596 0.0087 0.2500 1 B B2 1 0.6123 0.7393 0.2500 1 B B2 1 0.3877 0.2607 0.7500 1 S S3 1 0.7492 0.8198 0.4095 1 S S3 1 0.2508 0.1802 0.5905 1 S S3 1 0.2508 0.1802 0.9095 1 S S3 1 0.7492 0.8198 0.0905 1 S S4 1 0.6654 0.4280 0.7500 1 S S4 1 0.3346 0.5720 0.2500 1 ]
[]
[ 432, 710, 0, 0 ]
mp-1102002
FeTe2
data_[Fe4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.2713] _cell_length_b [6.2713] _cell_length_c [6.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [FeTe2] _chemical_formula_sum '[Fe4 Te8]' _cell_volume [246.6483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.1319 0.6319 0.8681 1 ]
data_[Fe4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2713] _cell_length_b [6.2713] _cell_length_c [6.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [FeTe2] _chemical_formula_sum '[Fe4 Te8]' _cell_volume [246.6483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Fe Fe0 1 0.5000 0.0000 0.5000 1 Fe Fe0 1 0.5000 0.5000 0.0000 1 Fe Fe0 1 0.0000 0.5000 0.5000 1 Te Te1 1 0.1319 0.6319 0.8681 1 Te Te1 1 0.8681 0.3681 0.1319 1 Te Te1 1 0.3681 0.3681 0.3681 1 Te Te1 1 0.6319 0.6319 0.6319 1 Te Te1 1 0.6319 0.8681 0.1319 1 Te Te1 1 0.3681 0.1319 0.8681 1 Te Te1 1 0.8681 0.1319 0.6319 1 Te Te1 1 0.1319 0.8681 0.3681 1 ]
data_[Fe8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2713] _cell_length_b [6.2713] _cell_length_c [12.5427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [FeTe2] _chemical_formula_sum '[Fe8 Te16]' _cell_volume [493.2966] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Fe Fe0 1 0.0000 0.0000 0.5000 1 Fe Fe0 1 0.5000 0.0000 0.2500 1 Fe Fe0 1 0.5000 0.0000 0.7500 1 Fe Fe0 1 0.5000 0.5000 0.0000 1 Fe Fe0 1 0.5000 0.5000 0.5000 1 Fe Fe0 1 0.0000 0.5000 0.2500 1 Fe Fe0 1 0.0000 0.5000 0.7500 1 Te Te1 1 0.1319 0.6319 0.4340 1 Te Te1 1 0.1319 0.6319 0.9340 1 Te Te1 1 0.8681 0.3681 0.0660 1 Te Te1 1 0.8681 0.3681 0.5660 1 Te Te1 1 0.3681 0.3681 0.1840 1 Te Te1 1 0.3681 0.3681 0.6840 1 Te Te1 1 0.6319 0.6319 0.3160 1 Te Te1 1 0.6319 0.6319 0.8160 1 Te Te1 1 0.6319 0.8681 0.0660 1 Te Te1 1 0.6319 0.8681 0.5660 1 Te Te1 1 0.3681 0.1319 0.4340 1 Te Te1 1 0.3681 0.1319 0.9340 1 Te Te1 1 0.8681 0.1319 0.3160 1 Te Te1 1 0.8681 0.1319 0.8160 1 Te Te1 1 0.1319 0.8681 0.1840 1 Te Te1 1 0.1319 0.8681 0.6840 1 ]
[ 1, 1, 2 ]
[ 309, 617, 0, 992 ]
mp-22592
CaTi4(CuO4)3
data_[Ca2Ti8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.4601] _cell_length_b [7.4601] _cell_length_c [7.4601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CaTi4(CuO4)3] _chemical_formula_sum '[Ca2 Ti8 Cu6 O24]' _cell_volume [415.1723] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ti Ti1 8 0.2500 0.2500 0.2500 1 Cu Cu2 6 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.3027 0.1772 1 ]
data_[Ca1Ti4Cu3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4606] _cell_length_b [6.4606] _cell_length_c [6.4606] _cell_angle_alpha [109.4712] _cell_angle_beta [109.4712] _cell_angle_gamma [109.4712] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CaTi4(CuO4)3] _chemical_formula_sum '[Ca1 Ti4 Cu3 O12]' _cell_volume [207.5861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Ti Ti2 1 0.0000 0.0000 0.5000 1 Ti Ti3 1 0.5000 0.0000 0.0000 1 Ti Ti4 1 0.0000 0.5000 0.0000 1 Cu Cu5 1 0.5000 0.5000 0.0000 1 Cu Cu6 1 0.0000 0.5000 0.5000 1 Cu Cu7 1 0.5000 0.0000 0.5000 1 O O8 1 0.4799 0.1772 0.3027 1 O O9 1 0.5201 0.8228 0.6973 1 O O10 1 0.8745 0.1772 0.6973 1 O O11 1 0.1255 0.8228 0.3027 1 O O12 1 0.3027 0.4799 0.1772 1 O O13 1 0.6973 0.5201 0.8228 1 O O14 1 0.6973 0.8745 0.1772 1 O O15 1 0.3027 0.1255 0.8228 1 O O16 1 0.1772 0.3027 0.4799 1 O O17 1 0.8228 0.6973 0.5201 1 O O18 1 0.1772 0.6973 0.8745 1 O O19 1 0.8228 0.3027 0.1255 1 ]
[]
[ 438, 0, 944, 0 ]
mp-4482
NaSbO3
data_[Na6Sb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3836] _cell_length_b [5.3836] _cell_length_c [16.2563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NaSbO3] _chemical_formula_sum '[Na6 Sb6 O18]' _cell_volume [408.0296] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.3618 1 Sb Sb1 6 0.0000 0.0000 0.1611 1 O O2 18 0.0100 0.6207 0.4298 1 ]
data_[Na2Sb2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2469] _cell_length_b [6.2469] _cell_length_c [6.2469] _cell_angle_alpha [51.0489] _cell_angle_beta [51.0489] _cell_angle_gamma [51.0489] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NaSbO3] _chemical_formula_sum '[Na2 Sb2 O6]' _cell_volume [136.0099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.3618 0.3618 0.3618 1 Na Na1 1 0.6382 0.6382 0.6382 1 Sb Sb2 1 0.1611 0.1611 0.1611 1 Sb Sb3 1 0.8389 0.8389 0.8389 1 O O4 1 0.0405 0.4398 0.8090 1 O O5 1 0.9595 0.5602 0.1910 1 O O6 1 0.4398 0.8090 0.0405 1 O O7 1 0.5602 0.1910 0.9595 1 O O8 1 0.8090 0.0405 0.4398 1 O O9 1 0.1910 0.9595 0.5602 1 ]
[]
[ 375, 0, 585, 0 ]
mp-867135
ScZnPd2
data_[Sc4Zn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3848] _cell_length_b [6.3848] _cell_length_c [6.3848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScZnPd2] _chemical_formula_sum '[Sc4 Zn4 Pd8]' _cell_volume [260.2865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
data_[Sc4Zn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.3848] _cell_length_b [6.3848] _cell_length_c [6.3848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ScZnPd2] _chemical_formula_sum '[Sc4 Zn4 Pd8]' _cell_volume [260.2865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Sc Sc0 1 0.5000 0.0000 0.0000 1 Sc Sc0 1 0.0000 0.5000 0.0000 1 Sc Sc0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 Zn Zn1 1 0.5000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.5000 0.5000 1 Pd Pd2 1 0.2500 0.2500 0.2500 1 Pd Pd2 1 0.7500 0.7500 0.7500 1 Pd Pd2 1 0.7500 0.2500 0.2500 1 Pd Pd2 1 0.2500 0.7500 0.7500 1 Pd Pd2 1 0.7500 0.7500 0.2500 1 Pd Pd2 1 0.2500 0.2500 0.7500 1 Pd Pd2 1 0.2500 0.7500 0.2500 1 Pd Pd2 1 0.7500 0.2500 0.7500 1 ]
data_[Sc1Zn1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5148] _cell_length_b [4.5148] _cell_length_c [4.5148] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ScZnPd2] _chemical_formula_sum '[Sc1 Zn1 Pd2]' _cell_volume [65.0716] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.2500 0.2500 0.2500 1 Pd Pd3 1 0.7500 0.7500 0.7500 1 ]
[]
[ 370, 771, 398, 0 ]
mp-1225810
Cu2SiTe3
data_[Cu4Si2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2527] _cell_length_b [12.5882] _cell_length_c [5.9445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cu2SiTe3] _chemical_formula_sum '[Cu4 Si2 Te6]' _cell_volume [318.2384] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.1673 0.0039 1 Si Si1 2 0.0000 0.5000 0.9895 1 Te Te2 4 0.0000 0.3328 0.7494 1 Te Te3 2 0.0000 0.0000 0.7540 1 ]
data_[Cu4Si2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2527] _cell_length_b [5.9445] _cell_length_c [12.5882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cu2SiTe3] _chemical_formula_sum '[Cu4 Si2 Te6]' _cell_volume [318.2384] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.9961 0.8327 1 Cu Cu0 1 1.0000 0.9961 0.1673 1 Cu Cu0 1 0.5000 0.4961 0.3327 1 Cu Cu0 1 0.5000 0.4961 0.6673 1 Si Si1 1 1.0000 0.0105 0.5000 1 Si Si1 1 0.5000 0.5105 0.0000 1 Te Te2 1 1.0000 0.2506 0.6672 1 Te Te2 1 1.0000 0.2506 0.3328 1 Te Te2 1 0.5000 0.7506 0.1672 1 Te Te2 1 0.5000 0.7506 0.8328 1 Te Te3 1 0.0000 0.2460 0.0000 1 Te Te3 1 0.5000 0.7460 0.5000 1 ]
data_[Cu2Si1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.2782] _cell_length_b [7.2782] _cell_length_c [7.2782] _cell_angle_alpha [146.0256] _cell_angle_beta [131.7935] _cell_angle_gamma [60.2818] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cu2SiTe3] _chemical_formula_sum '[Cu2 Si1 Te3]' _cell_volume [159.1192] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.1711 0.1673 0.0039 1 Cu Cu1 1 0.8366 0.8327 0.0039 1 Si Si2 1 0.4895 0.5000 0.9895 1 Te Te3 1 0.0822 0.3328 0.7494 1 Te Te4 1 0.4166 0.6672 0.7494 1 Te Te5 1 0.7540 1.0000 0.7540 1 ]
data_[Cu8Si4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2527] _cell_length_b [12.5882] _cell_length_c [11.8891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cu2SiTe3] _chemical_formula_sum '[Cu8 Si4 Te12]' _cell_volume [636.4768] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.1673 0.0019 1 Cu Cu0 1 0.0000 0.1673 0.5019 1 Cu Cu0 1 0.0000 0.8327 0.0019 1 Cu Cu0 1 0.0000 0.8327 0.5019 1 Cu Cu0 1 0.5000 0.6673 0.2519 1 Cu Cu0 1 0.5000 0.6673 0.7519 1 Cu Cu0 1 0.5000 0.3327 0.2519 1 Cu Cu0 1 0.5000 0.3327 0.7519 1 Si Si1 1 0.0000 0.5000 0.4948 1 Si Si1 1 0.0000 0.5000 0.9948 1 Si Si1 1 0.5000 0.0000 0.2448 1 Si Si1 1 0.5000 0.0000 0.7448 1 Te Te2 1 0.0000 0.3328 0.3747 1 Te Te2 1 0.0000 0.3328 0.8747 1 Te Te2 1 0.0000 0.6672 0.3747 1 Te Te2 1 0.0000 0.6672 0.8747 1 Te Te2 1 0.5000 0.8328 0.1247 1 Te Te2 1 0.5000 0.8328 0.6247 1 Te Te2 1 0.5000 0.1672 0.1247 1 Te Te2 1 0.5000 0.1672 0.6247 1 Te Te3 1 0.0000 0.0000 0.3770 1 Te Te3 1 0.0000 0.0000 0.8770 1 Te Te3 1 0.5000 0.5000 0.1270 1 Te Te3 1 0.5000 0.5000 0.6270 1 ]
[ 1, 1, 2 ]
[ 402, 649, 464, 1024 ]
mp-1103663
Sr3TaHO6
data_[Sr6Ta2H2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4742] _cell_length_b [8.6482] _cell_length_c [6.2597] _cell_angle_alpha [90.0000] _cell_angle_beta [130.5783] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Sr3TaHO6] _chemical_formula_sum '[Sr6 Ta2 H2 O12]' _cell_volume [348.4300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.4381 0.2212 0.3749 1 Sr Sr1 2 0.4938 0.5000 0.0136 1 Ta Ta2 2 0.0022 0.5000 0.9828 1 H H3 2 0.2877 0.5000 0.4664 1 O O4 4 0.0466 0.2768 0.0833 1 O O5 2 0.2018 0.5000 0.5227 1 O O6 2 0.2808 0.0000 0.0032 1 O O7 2 0.3142 0.5000 0.2000 1 O O8 2 0.3700 0.0000 0.5949 1 ]
data_[Sr6Ta2H2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2597] _cell_length_b [6.4795] _cell_length_c [8.6482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [96.6232] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr3TaHO6] _chemical_formula_sum '[Sr6 Ta2 H2 O12]' _cell_volume [348.4300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0632 0.4381 0.7788 1 Sr Sr0 1 0.0632 0.4381 0.2212 1 Sr Sr0 1 0.5632 0.9381 0.2788 1 Sr Sr0 1 0.5632 0.9381 0.7212 1 Sr Sr1 1 0.4802 0.4938 0.5000 1 Sr Sr1 1 0.9802 0.9938 0.0000 1 Ta Ta2 1 0.0194 0.0022 0.5000 1 Ta Ta2 1 0.5194 0.5022 0.0000 1 H H3 1 0.8213 0.2877 0.5000 1 H H3 1 0.3213 0.7877 0.0000 1 O O4 1 0.9633 0.0466 0.7232 1 O O4 1 0.9633 0.0466 0.2768 1 O O4 1 0.4633 0.5466 0.2232 1 O O4 1 0.4633 0.5466 0.7768 1 O O5 1 0.6790 0.2018 0.5000 1 O O5 1 0.1790 0.7018 0.0000 1 O O6 1 0.2777 0.2808 0.0000 1 O O6 1 0.7777 0.7808 0.5000 1 O O7 1 0.1142 0.3142 0.5000 1 O O7 1 0.6142 0.8142 0.0000 1 O O8 1 0.7751 0.3700 0.0000 1 O O8 1 0.2751 0.8700 0.5000 1 ]
data_[Sr3Ta1H1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0540] _cell_length_b [6.0540] _cell_length_c [6.2597] _cell_angle_alpha [62.9180] _cell_angle_beta [117.0820] _cell_angle_gamma [88.8354] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr3TaHO6] _chemical_formula_sum '[Sr3 Ta1 H1 O6]' _cell_volume [174.2150] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.3407 0.2170 0.6251 1 Sr Sr1 1 0.7830 0.6593 0.6251 1 Sr Sr2 1 0.0062 0.9938 0.9864 1 Ta Ta3 1 0.4978 0.5022 0.0172 1 H H4 1 0.2123 0.7877 0.5336 1 O O5 1 0.6766 0.7697 0.9167 1 O O6 1 0.2303 0.3234 0.9167 1 O O7 1 0.2982 0.7018 0.4773 1 O O8 1 0.7192 0.2808 0.9968 1 O O9 1 0.1858 0.8142 0.8000 1 O O10 1 0.6300 0.3700 0.4051 1 ]
[]
[ 588, 990, 649, 0 ]
mp-1227942
BaGaGe
data_[Ba1Ga1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4069] _cell_length_b [4.4069] _cell_length_c [5.1044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaGaGe] _chemical_formula_sum '[Ba1 Ga1 Ge1]' _cell_volume [85.8508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.6667 0.3333 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.3333 0.6667 0.5000 1 ]
data_[Ba1Ga1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4069] _cell_length_b [4.4069] _cell_length_c [5.1044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaGaGe] _chemical_formula_sum '[Ba1 Ga1 Ge1]' _cell_volume [85.8508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.3333 0.6667 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.6667 0.3333 0.5000 1 ]
data_[Ba4Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4069] _cell_length_b [4.4069] _cell_length_c [20.4177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaGaGe] _chemical_formula_sum '[Ba4 Ga4 Ge4]' _cell_volume [343.4031] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.6667 0.3333 0.0000 1 Ba Ba0 1 0.6667 0.3333 0.2500 1 Ba Ba0 1 0.6667 0.3333 0.5000 1 Ba Ba0 1 0.6667 0.3333 0.7500 1 Ga Ga1 1 0.0000 0.0000 0.1250 1 Ga Ga1 1 0.0000 0.0000 0.3750 1 Ga Ga1 1 0.0000 0.0000 0.6250 1 Ga Ga1 1 0.0000 0.0000 0.8750 1 Ge Ge2 1 0.3333 0.6667 0.1250 1 Ge Ge2 1 0.3333 0.6667 0.3750 1 Ge Ge2 1 0.3333 0.6667 0.6250 1 Ge Ge2 1 0.3333 0.6667 0.8750 1 ]
[ 1, 1, 4 ]
[ 369, 367, 0, 648 ]
mp-1206487
Yb(CdAs)2
data_[Yb1Cd2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4417] _cell_length_b [4.4417] _cell_length_c [7.1522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Yb(CdAs)2] _chemical_formula_sum '[Yb1 Cd2 As2]' _cell_volume [122.2005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.3333 0.6667 0.6376 1 As As2 2 0.3333 0.6667 0.2327 1 ]
data_[Yb1Cd2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4417] _cell_length_b [4.4417] _cell_length_c [7.1522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Yb(CdAs)2] _chemical_formula_sum '[Yb1 Cd2 As2]' _cell_volume [122.2005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.6667 0.3333 0.3624 1 Cd Cd1 1 0.3333 0.6667 0.6376 1 As As2 1 0.6667 0.3333 0.7673 1 As As2 1 0.3333 0.6667 0.2327 1 ]
data_[Yb4Cd8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4417] _cell_length_b [8.8835] _cell_length_c [14.3043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Yb(CdAs)2] _chemical_formula_sum '[Yb4 Cd8 As8]' _cell_volume [488.8019] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Yb Yb0 1 0.0000 0.0000 0.5000 1 Yb Yb0 1 0.0000 0.5000 0.0000 1 Yb Yb0 1 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.3333 0.3333 0.3188 1 Cd Cd1 1 0.3333 0.3333 0.8188 1 Cd Cd1 1 0.3333 0.8333 0.3188 1 Cd Cd1 1 0.3333 0.8333 0.8188 1 Cd Cd1 1 0.6667 0.1667 0.1812 1 Cd Cd1 1 0.6667 0.1667 0.6812 1 Cd Cd1 1 0.6667 0.6667 0.1812 1 Cd Cd1 1 0.6667 0.6667 0.6812 1 As As2 1 0.3333 0.3333 0.1164 1 As As2 1 0.3333 0.3333 0.6164 1 As As2 1 0.3333 0.8333 0.1164 1 As As2 1 0.3333 0.8333 0.6164 1 As As2 1 0.6667 0.1667 0.3836 1 As As2 1 0.6667 0.1667 0.8836 1 As As2 1 0.6667 0.6667 0.3836 1 As As2 1 0.6667 0.6667 0.8836 1 ]
[ 1, 2, 2 ]
[ 373, 433, 0, 899 ]
mp-1224823
GaGePt6
data_[Ga2Ge2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.5847] _cell_length_b [5.5847] _cell_length_c [7.9502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [GaGePt6] _chemical_formula_sum '[Ga2 Ge2 Pt12]' _cell_volume [247.9533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.2064 0.2064 0.7452 1 Pt Pt3 4 0.0000 0.5000 0.0000 1 ]
data_[Ga2Ge2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5847] _cell_length_b [5.5847] _cell_length_c [7.9502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [GaGePt6] _chemical_formula_sum '[Ga2 Ge2 Pt12]' _cell_volume [247.9533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Ga Ga0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.5000 0.5000 0.0000 1 Pt Pt2 1 0.2064 0.2064 0.7452 1 Pt Pt2 1 0.2064 0.7936 0.2548 1 Pt Pt2 1 0.7936 0.7936 0.7452 1 Pt Pt2 1 0.7936 0.2064 0.2548 1 Pt Pt2 1 0.7064 0.7064 0.2452 1 Pt Pt2 1 0.7064 0.2936 0.7548 1 Pt Pt2 1 0.2936 0.2936 0.2452 1 Pt Pt2 1 0.2936 0.7064 0.7548 1 Pt Pt3 1 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.0000 0.0000 1 Pt Pt3 1 0.5000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.5000 0.5000 1 ]
data_[Ga1Ge1Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6032] _cell_length_b [5.6032] _cell_length_c [5.6032] _cell_angle_alpha [120.2184] _cell_angle_beta [120.2184] _cell_angle_gamma [89.6221] _symmetry_Int_Tables_number [1] _chemical_formula_structural [GaGePt6] _chemical_formula_sum '[Ga1 Ge1 Pt6]' _cell_volume [123.9766] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.0000 1 Pt Pt2 1 0.9517 0.9517 0.4129 1 Pt Pt3 1 0.0483 0.4612 1.0000 1 Pt Pt4 1 0.5388 0.5388 0.5871 1 Pt Pt5 1 0.4612 0.0483 1.0000 1 Pt Pt6 1 0.5000 1.0000 0.5000 1 Pt Pt7 1 1.0000 0.5000 0.5000 1 ]
[]
[ 403, 773, 525, 0 ]
mp-643814
Zn2SiH2O5
data_[Zn8Si4H8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [8.5161] _cell_length_b [10.8812] _cell_length_c [5.1726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Zn2SiH2O5] _chemical_formula_sum '[Zn8 Si4 H8 O20]' _cell_volume [479.3196] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.2035 0.3372 0.9966 1 Si Si1 4 0.0000 0.3540 0.4917 1 H H2 4 0.0893 0.0000 0.8529 1 H H3 4 0.1240 0.0000 0.3189 1 O O4 8 0.1600 0.2956 0.3635 1 O O5 4 0.0000 0.3335 0.8053 1 O O6 4 0.1963 0.0000 0.4660 1 O O7 2 0.0000 0.0000 0.9730 1 O O8 2 0.0000 0.5000 0.4108 1 ]
data_[Zn4Si2H4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3770] _cell_length_b [7.3770] _cell_length_c [7.3770] _cell_angle_alpha [138.9534] _cell_angle_beta [109.4914] _cell_angle_gamma [84.9606] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Zn2SiH2O5] _chemical_formula_sum '[Zn4 Si2 H4 O10]' _cell_volume [239.6598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5407 0.3338 0.2000 1 Zn Zn1 1 0.4593 0.6593 0.7931 1 Zn Zn2 1 0.1338 0.3338 0.7931 1 Zn Zn3 1 0.8662 0.6593 0.2000 1 Si Si4 1 0.3540 0.8457 0.4917 1 Si Si5 1 0.6460 0.1377 0.4917 1 H H6 1 0.0893 0.8529 0.9421 1 H H7 1 0.9107 0.8529 0.7636 1 H H8 1 0.1240 0.3189 0.4428 1 H H9 1 0.8760 0.3189 0.1949 1 O O10 1 0.4556 0.6592 0.5235 1 O O11 1 0.5444 0.0679 0.2036 1 O O12 1 0.1356 0.6592 0.2036 1 O O13 1 0.8644 0.0679 0.5235 1 O O14 1 0.3335 0.1389 0.8053 1 O O15 1 0.6665 0.4718 0.8053 1 O O16 1 0.1963 0.4660 0.6623 1 O O17 1 0.8037 0.4660 0.2697 1 O O18 1 0.0000 0.9730 0.9730 1 O O19 1 0.5000 0.9108 0.4108 1 ]
[]
[ 590, 0, 941, 0 ]
mp-568529
PrMg2Ni9
data_[Pr3Mg6Ni27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8964] _cell_length_b [4.8964] _cell_length_c [23.6058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrMg2Ni9] _chemical_formula_sum '[Pr3 Mg6 Ni27]' _cell_volume [490.1220] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.1446 1 Ni Ni2 18 0.0026 0.5013 0.9148 1 Ni Ni3 6 0.0000 0.0000 0.3337 1 Ni Ni4 3 -0.0000 -0.0000 0.5000 1 ]
data_[Pr1Mg2Ni9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.3610] _cell_length_b [8.3610] _cell_length_c [8.3610] _cell_angle_alpha [34.0528] _cell_angle_beta [34.0528] _cell_angle_gamma [34.0528] _symmetry_Int_Tables_number [1] _chemical_formula_structural [PrMg2Ni9] _chemical_formula_sum '[Pr1 Mg2 Ni9]' _cell_volume [163.3740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.1446 0.1446 0.1446 1 Mg Mg2 1 0.8554 0.8554 0.8554 1 Ni Ni3 1 0.4135 0.9174 0.4135 1 Ni Ni4 1 0.5865 0.0826 0.5865 1 Ni Ni5 1 0.9174 0.4135 0.4135 1 Ni Ni6 1 0.0826 0.5865 0.5865 1 Ni Ni7 1 0.4135 0.4135 0.9174 1 Ni Ni8 1 0.5865 0.5865 0.0826 1 Ni Ni9 1 0.3337 0.3337 0.3337 1 Ni Ni10 1 0.6663 0.6663 0.6663 1 Ni Ni11 1 0.5000 0.5000 0.5000 1 ]
[]
[ 440, 0, 650, 0 ]
mp-10626
Yb(SiRh)2
data_[Yb2Si4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1003] _cell_length_b [4.1003] _cell_length_c [9.9349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(SiRh)2] _chemical_formula_sum '[Yb2 Si4 Rh4]' _cell_volume [167.0265] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3746 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
data_[Yb2Si4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1003] _cell_length_b [4.1003] _cell_length_c [9.9349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Yb(SiRh)2] _chemical_formula_sum '[Yb2 Si4 Rh4]' _cell_volume [167.0265] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Yb Yb0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.3746 1 Si Si1 1 0.0000 0.0000 0.6254 1 Si Si1 1 0.5000 0.5000 0.8746 1 Si Si1 1 0.5000 0.5000 0.1254 1 Rh Rh2 1 0.0000 0.5000 0.2500 1 Rh Rh2 1 0.0000 0.5000 0.7500 1 Rh Rh2 1 0.5000 0.0000 0.2500 1 Rh Rh2 1 0.5000 0.0000 0.7500 1 ]
data_[Yb1Si2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7516] _cell_length_b [5.7516] _cell_length_c [5.7516] _cell_angle_alpha [138.2362] _cell_angle_beta [138.2362] _cell_angle_gamma [60.5414] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Yb(SiRh)2] _chemical_formula_sum '[Yb1 Si2 Rh2]' _cell_volume [83.5133] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.3746 0.3746 0.0000 1 Si Si2 1 0.6254 0.6254 0.0000 1 Rh Rh3 1 0.7500 0.2500 0.5000 1 Rh Rh4 1 0.2500 0.7500 0.5000 1 ]
data_[Yb4Si8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.2005] _cell_length_b [4.1003] _cell_length_c [9.9349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Yb(SiRh)2] _chemical_formula_sum '[Yb4 Si8 Rh8]' _cell_volume [334.0530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Yb Yb0 1 0.5000 0.0000 0.0000 1 Yb Yb0 1 0.2500 0.5000 0.5000 1 Yb Yb0 1 0.7500 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.3746 1 Si Si1 1 0.5000 0.0000 0.3746 1 Si Si1 1 0.0000 0.0000 0.6254 1 Si Si1 1 0.5000 0.0000 0.6254 1 Si Si1 1 0.2500 0.5000 0.8746 1 Si Si1 1 0.7500 0.5000 0.8746 1 Si Si1 1 0.2500 0.5000 0.1254 1 Si Si1 1 0.7500 0.5000 0.1254 1 Rh Rh2 1 0.0000 0.5000 0.2500 1 Rh Rh2 1 0.5000 0.5000 0.2500 1 Rh Rh2 1 0.0000 0.5000 0.7500 1 Rh Rh2 1 0.5000 0.5000 0.7500 1 Rh Rh2 1 0.2500 0.0000 0.2500 1 Rh Rh2 1 0.7500 0.0000 0.2500 1 Rh Rh2 1 0.2500 0.0000 0.7500 1 Rh Rh2 1 0.7500 0.0000 0.7500 1 ]
[ 2, 1, 1 ]
[ 372, 587, 433, 897 ]
mp-759676
V4O7F5
data_[V8O14F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.1959] _cell_length_b [5.2182] _cell_length_c [8.7779] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2334] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [V4O7F5] _chemical_formula_sum '[V8 O14 F10]' _cell_volume [402.3082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1065 0.0920 0.8702 1 V V1 4 0.1518 0.6292 0.3808 1 O O2 4 0.0022 0.8382 0.7919 1 O O3 4 0.2471 0.5513 0.2448 1 O O4 4 0.2477 0.4145 0.5416 1 O O5 2 0.0000 0.2100 0.0000 1 F F6 4 0.0057 0.3301 0.7074 1 F F7 4 0.2485 0.9361 0.0442 1 F F8 2 0.0000 0.7070 0.5000 1 ]
data_[V4O7F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2867] _cell_length_b [5.2867] _cell_length_c [8.7779] _cell_angle_alpha [75.0682] _cell_angle_beta [104.9318] _cell_angle_gamma [120.8545] _symmetry_Int_Tables_number [1] _chemical_formula_structural [V4O7F5] _chemical_formula_sum '[V4 O7 F5]' _cell_volume [201.1541] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.8014 0.0145 0.1298 1 V V1 1 0.0145 0.8014 0.8702 1 V V2 1 0.2191 0.5226 0.6192 1 V V3 1 0.5226 0.2191 0.3808 1 O O4 1 0.1596 0.1640 0.2081 1 O O5 1 0.1640 0.1596 0.7919 1 O O6 1 0.2016 0.6958 0.7552 1 O O7 1 0.6958 0.2016 0.2448 1 O O8 1 0.3378 0.8331 0.4584 1 O O9 1 0.8331 0.3378 0.5416 1 O O10 1 0.7900 0.7900 0.0000 1 F F11 1 0.6641 0.6756 0.2926 1 F F12 1 0.6756 0.6641 0.7074 1 F F13 1 0.8154 0.3124 0.9558 1 F F14 1 0.3124 0.8154 0.0442 1 F F15 1 0.2930 0.2930 0.5000 1 ]
[]
[ 561, 0, 781, 0 ]
mp-754736
BaSr3I8
data_[Ba2Sr6I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1436] _cell_length_b [8.1436] _cell_length_c [16.3250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BaSr3I8] _chemical_formula_sum '[Ba2 Sr6 I16]' _cell_volume [1082.6391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.0000 0.5000 0.2500 1 Sr Sr2 2 0.0000 0.0000 0.5000 1 I I3 16 0.2457 0.2457 0.6271 1 ]
data_[Ba2Sr6I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.1436] _cell_length_b [8.1436] _cell_length_c [16.3250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaSr3I8] _chemical_formula_sum '[Ba2 Sr6 I16]' _cell_volume [1082.6391] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ba Ba0 1 0.5000 0.5000 0.5000 1 Sr Sr1 1 0.0000 0.5000 0.2500 1 Sr Sr1 1 0.0000 0.5000 0.7500 1 Sr Sr1 1 0.5000 0.0000 0.2500 1 Sr Sr1 1 0.5000 0.0000 0.7500 1 Sr Sr2 1 0.0000 0.0000 0.5000 1 Sr Sr2 1 0.5000 0.5000 0.0000 1 I I3 1 0.2457 0.2457 0.3729 1 I I3 1 0.7543 0.7543 0.6271 1 I I3 1 0.7543 0.2457 0.3729 1 I I3 1 0.2457 0.7543 0.6271 1 I I3 1 0.7543 0.7543 0.3729 1 I I3 1 0.2457 0.2457 0.6271 1 I I3 1 0.2457 0.7543 0.3729 1 I I3 1 0.7543 0.2457 0.6271 1 I I3 1 0.7457 0.7457 0.8729 1 I I3 1 0.2543 0.2543 0.1271 1 I I3 1 0.2543 0.7457 0.8729 1 I I3 1 0.7457 0.2543 0.1271 1 I I3 1 0.2543 0.2543 0.8729 1 I I3 1 0.7457 0.7457 0.1271 1 I I3 1 0.7457 0.2543 0.8729 1 I I3 1 0.2543 0.7457 0.1271 1 ]
data_[Ba1Sr3I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.9893] _cell_length_b [9.9893] _cell_length_c [9.9893] _cell_angle_alpha [131.8895] _cell_angle_beta [131.8895] _cell_angle_gamma [70.4036] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaSr3I8] _chemical_formula_sum '[Ba1 Sr3 I8]' _cell_volume [541.3196] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Sr Sr1 1 0.7500 0.2500 0.5000 1 Sr Sr2 1 0.2500 0.7500 0.5000 1 Sr Sr3 1 0.5000 0.5000 0.0000 1 I I4 1 0.6186 0.6186 0.4914 1 I I5 1 0.3814 0.3814 0.5086 1 I I6 1 0.6186 0.1272 0.0000 1 I I7 1 0.3814 0.8728 1.0000 1 I I8 1 0.1272 0.1272 0.5086 1 I I9 1 0.8728 0.8728 0.4914 1 I I10 1 0.1272 0.6186 0.0000 1 I I11 1 0.8728 0.3814 1.0000 1 ]
[]
[ 407, 1024, 652, 0 ]
mp-862287
BeAlRh2
data_[Be4Al4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8165] _cell_length_b [5.8165] _cell_length_c [5.8165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeAlRh2] _chemical_formula_sum '[Be4 Al4 Rh8]' _cell_volume [196.7833] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
data_[Be4Al4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8165] _cell_length_b [5.8165] _cell_length_c [5.8165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BeAlRh2] _chemical_formula_sum '[Be4 Al4 Rh8]' _cell_volume [196.7833] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Be Be0 1 0.5000 0.5000 0.0000 1 Be Be0 1 0.5000 0.0000 0.5000 1 Be Be0 1 0.0000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.0000 0.0000 1 Al Al1 1 0.0000 0.5000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.2500 0.2500 0.2500 1 Rh Rh2 1 0.7500 0.7500 0.7500 1 Rh Rh2 1 0.7500 0.2500 0.2500 1 Rh Rh2 1 0.2500 0.7500 0.7500 1 Rh Rh2 1 0.7500 0.7500 0.2500 1 Rh Rh2 1 0.2500 0.2500 0.7500 1 Rh Rh2 1 0.2500 0.7500 0.2500 1 Rh Rh2 1 0.7500 0.2500 0.7500 1 ]
data_[Be1Al1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1129] _cell_length_b [4.1129] _cell_length_c [4.1129] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BeAlRh2] _chemical_formula_sum '[Be1 Al1 Rh2]' _cell_volume [49.1958] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.2500 0.2500 0.2500 1 Rh Rh3 1 0.7500 0.7500 0.7500 1 ]
[]
[ 370, 771, 398, 0 ]
mp-1185135
KBr3
data_[K2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4509] _cell_length_b [6.4509] _cell_length_c [7.7155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KBr3] _chemical_formula_sum '[K2 Br6]' _cell_volume [278.0600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.7500 1 Br Br1 6 0.1674 0.3348 0.2500 1 ]
data_[K2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4509] _cell_length_b [6.4509] _cell_length_c [7.7155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KBr3] _chemical_formula_sum '[K2 Br6]' _cell_volume [278.0600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.2500 1 K K0 1 0.3333 0.6667 0.7500 1 Br Br1 1 0.8326 0.1674 0.7500 1 Br Br1 1 0.1674 0.8326 0.2500 1 Br Br1 1 0.1674 0.3348 0.2500 1 Br Br1 1 0.8326 0.6652 0.7500 1 Br Br1 1 0.3348 0.1674 0.7500 1 Br Br1 1 0.6652 0.8326 0.2500 1 ]
data_[K6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [19.3527] _cell_length_b [6.4509] _cell_length_c [7.7155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KBr3] _chemical_formula_sum '[K6 Br18]' _cell_volume [834.1800] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.1111 0.6667 0.7500 1 K K0 1 0.4444 0.6667 0.7500 1 K K0 1 0.7778 0.6667 0.7500 1 K K0 1 0.2222 0.3333 0.2500 1 K K0 1 0.5556 0.3333 0.2500 1 K K0 1 0.8889 0.3333 0.2500 1 Br Br1 1 0.0558 0.3348 0.2500 1 Br Br1 1 0.3891 0.3348 0.2500 1 Br Br1 1 0.7225 0.3348 0.2500 1 Br Br1 1 0.2775 0.6652 0.7500 1 Br Br1 1 0.6109 0.6652 0.7500 1 Br Br1 1 0.9442 0.6652 0.7500 1 Br Br1 1 0.2775 0.1674 0.7500 1 Br Br1 1 0.6109 0.1674 0.7500 1 Br Br1 1 0.9442 0.1674 0.7500 1 Br Br1 1 0.0558 0.8326 0.2500 1 Br Br1 1 0.3891 0.8326 0.2500 1 Br Br1 1 0.7225 0.8326 0.2500 1 Br Br1 1 0.2217 0.8326 0.2500 1 Br Br1 1 0.5551 0.8326 0.2500 1 Br Br1 1 0.8884 0.8326 0.2500 1 Br Br1 1 0.1116 0.1674 0.7500 1 Br Br1 1 0.4449 0.1674 0.7500 1 Br Br1 1 0.7783 0.1674 0.7500 1 ]
[ 3, 1, 1 ]
[ 310, 494, 0, 993 ]
mp-676315
Y2GeI2
data_[Y6Ge3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2632] _cell_length_b [4.2632] _cell_length_c [32.2112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2GeI2] _chemical_formula_sum '[Y6 Ge3 I6]' _cell_volume [507.0065] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.3820 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.2221 1 ]
data_[Y6Ge3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2632] _cell_length_b [4.2632] _cell_length_c [32.2112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Y2GeI2] _chemical_formula_sum '[Y6 Ge3 I6]' _cell_volume [507.0065] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.6180 1 Y Y0 1 0.0000 0.0000 0.3820 1 Y Y0 1 0.3333 0.6667 0.2847 1 Y Y0 1 0.3333 0.6667 0.0486 1 Y Y0 1 0.6667 0.3333 0.9514 1 Y Y0 1 0.6667 0.3333 0.7153 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.3333 0.6667 0.6667 1 Ge Ge1 1 0.6667 0.3333 0.3333 1 I I2 1 0.0000 0.0000 0.7779 1 I I2 1 0.0000 0.0000 0.2221 1 I I2 1 0.3333 0.6667 0.4446 1 I I2 1 0.3333 0.6667 0.8888 1 I I2 1 0.6667 0.3333 0.1112 1 I I2 1 0.6667 0.3333 0.5554 1 ]
data_[Y2Ge1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.0156] _cell_length_b [11.0156] _cell_length_c [11.0156] _cell_angle_alpha [22.3152] _cell_angle_beta [22.3152] _cell_angle_gamma [22.3152] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Y2GeI2] _chemical_formula_sum '[Y2 Ge1 I2]' _cell_volume [169.0022] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.3820 0.3820 0.3820 1 Y Y1 1 0.6180 0.6180 0.6180 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 I I3 1 0.2221 0.2221 0.2221 1 I I4 1 0.7779 0.7779 0.7779 1 ]
[]
[ 373, 743, 434, 0 ]
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