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Reduced_Formula
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18
CIF
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5.02k
CIF_SUPERCELL_1
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3
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 ]
[ [], [] ]
[ 714, 0, 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 ]
[ [], [] ]
[ 406, 0, 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 ]
[ [], [] ]
[ 370, 0, 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 ]
[ [], [] ]
[ 430, 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 ]
[ [], [] ]
[ 374, 0, 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 ]
[ [], [] ]
[ 467, 0, 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 ]
[ [], [] ]
[ 494, 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 ]
[ [], [] ]
[ 467, 0, 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_[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 ]
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 [6.6703] _cell_length_b [7.8715] _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 0.2456 0.3750 0.9971 1 In In0 1 0.2456 0.8750 0.9971 1 In In0 1 0.7544 0.1250 0.0029 1 In In0 1 0.7544 0.6250 0.0029 1 Bi Bi1 1 0.3958 0.1250 0.6509 1 Bi Bi1 1 0.3958 0.6250 0.6509 1 Bi Bi1 1 0.6042 0.3750 0.3491 1 Bi Bi1 1 0.6042 0.8750 0.3491 1 S S2 1 0.0821 0.1250 0.8566 1 S S2 1 0.0821 0.6250 0.8566 1 S S2 1 0.9179 0.3750 0.1434 1 S S2 1 0.9179 0.8750 0.1434 1 S S3 1 0.2512 0.3750 0.4889 1 S S3 1 0.2512 0.8750 0.4889 1 S S3 1 0.7488 0.1250 0.5111 1 S S3 1 0.7488 0.6250 0.5111 1 S S4 1 0.4278 0.1250 0.1491 1 S S4 1 0.4278 0.6250 0.1491 1 S S4 1 0.5722 0.3750 0.8509 1 S S4 1 0.5722 0.8750 0.8509 1 ]
[ [ 2, 1, 1 ], [ 1, 2, 1 ] ]
[ 431, 898, 897 ]
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_[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 ]
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 [10.0277] _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 [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 0.5000 0.0000 1 Tb Tb0 1 0.5000 0.5000 0.0000 1 Tb Tb0 1 0.2500 0.0000 0.0000 1 Tb Tb0 1 0.7500 0.0000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.0000 0.5000 1 Al Al1 1 0.2500 0.5000 0.5000 1 Al Al1 1 0.7500 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.1663 0.0000 1 Ni Ni2 1 0.5000 0.1663 0.0000 1 Ni Ni2 1 0.0000 0.8337 0.0000 1 Ni Ni2 1 0.5000 0.8337 0.0000 1 Ni Ni2 1 0.2500 0.6663 0.0000 1 Ni Ni2 1 0.7500 0.6663 0.0000 1 Ni Ni2 1 0.2500 0.3337 0.0000 1 Ni Ni2 1 0.7500 0.3337 0.0000 1 Ni Ni3 1 0.1250 0.2500 0.5000 1 Ni Ni3 1 0.6250 0.2500 0.5000 1 Ni Ni3 1 0.3750 0.7500 0.5000 1 Ni Ni3 1 0.8750 0.7500 0.5000 1 Ni Ni3 1 0.1250 0.7500 0.5000 1 Ni Ni3 1 0.6250 0.7500 0.5000 1 Ni Ni3 1 0.3750 0.2500 0.5000 1 Ni Ni3 1 0.8750 0.2500 0.5000 1 ]
[ [ 1, 2, 1 ], [ 2, 1, 1 ] ]
[ 400, 1022, 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 ]
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 [6.3979] _cell_length_b [15.5094] _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 0.9895 0.0023 0.0089 1 Cd Cd0 1 0.9895 0.5023 0.0089 1 In In1 1 0.2117 0.1936 0.2067 1 In In1 1 0.2117 0.6936 0.2067 1 In In2 1 0.3945 0.4079 0.3960 1 In In2 1 0.3945 0.9079 0.3960 1 In In3 1 0.5984 0.0969 0.5902 1 In In3 1 0.5984 0.5969 0.5902 1 Te Te4 1 0.1318 0.1619 0.8944 1 Te Te4 1 0.1318 0.6619 0.8944 1 Te Te5 1 0.3809 0.3450 0.0813 1 Te Te5 1 0.3809 0.8450 0.0813 1 Te Te6 1 0.7489 0.2541 0.5204 1 Te Te6 1 0.7489 0.7541 0.5204 1 Te Te7 1 0.9406 0.4392 0.7039 1 Te Te7 1 0.9406 0.9392 0.7039 1 As As8 1 0.5537 0.0490 0.2982 1 As As8 1 0.5537 0.5490 0.2982 1 ]
[ [ 2, 1, 1 ], [ 1, 2, 1 ] ]
[ 585, 865, 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 ]
[ [], [] ]
[ 404, 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_[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 ]
data_[Na8S8] 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 [9.0286] _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 '[Na8 S8]' _cell_volume [363.0043] _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 [ Na Na0 1 0.0000 0.0000 0.0000 1 Na Na0 1 0.5000 0.0000 0.0000 1 Na Na0 1 0.0000 0.0000 0.5000 1 Na Na0 1 0.5000 0.0000 0.5000 1 Na Na1 1 0.1667 0.6667 0.2500 1 Na Na1 1 0.6667 0.6667 0.2500 1 Na Na1 1 0.3333 0.3333 0.7500 1 Na Na1 1 0.8333 0.3333 0.7500 1 S S2 1 0.1667 0.6667 0.6446 1 S S2 1 0.6667 0.6667 0.6446 1 S S2 1 0.3333 0.3333 0.3554 1 S S2 1 0.8333 0.3333 0.3554 1 S S2 1 0.3333 0.3333 0.1446 1 S S2 1 0.8333 0.3333 0.1446 1 S S2 1 0.1667 0.6667 0.8554 1 S S2 1 0.6667 0.6667 0.8554 1 ]
[ [ 1, 1, 3 ], [ 2, 1, 1 ] ]
[ 341, 995, 742 ]
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_[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 ]
data_[Li4Co2O4] 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 [10.2485] _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 '[Li4 Co2 O4]' _cell_volume [88.2358] _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 0.3333 0.6667 0.3213 1 Li Li0 1 0.3333 0.6667 0.8213 1 Li Li0 1 0.6667 0.3333 0.1787 1 Li Li0 1 0.6667 0.3333 0.6787 1 Co Co1 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 O O2 1 0.3333 0.6667 0.1186 1 O O2 1 0.3333 0.6667 0.6186 1 O O2 1 0.6667 0.3333 0.3814 1 O O2 1 0.6667 0.3333 0.8814 1 ]
[ [ 1, 3, 1 ], [ 1, 1, 2 ] ]
[ 371, 742, 587 ]
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 ]
[ [], [] ]
[ 439, 0, 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_[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 ]
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 [4.2516] _cell_length_b [8.5031] _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 0.0000 0.5000 0.0000 1 Nd Nd0 1 0.5000 0.2500 0.5000 1 Nd Nd0 1 0.5000 0.7500 0.5000 1 Si Si1 1 0.0000 0.0000 0.3799 1 Si Si1 1 0.0000 0.5000 0.3799 1 Si Si1 1 0.0000 0.0000 0.6201 1 Si Si1 1 0.0000 0.5000 0.6201 1 Si Si1 1 0.5000 0.2500 0.8799 1 Si Si1 1 0.5000 0.7500 0.8799 1 Si Si1 1 0.5000 0.2500 0.1201 1 Si Si1 1 0.5000 0.7500 0.1201 1 Pt Pt2 1 0.0000 0.2500 0.2500 1 Pt Pt2 1 0.0000 0.7500 0.2500 1 Pt Pt2 1 0.0000 0.2500 0.7500 1 Pt Pt2 1 0.0000 0.7500 0.7500 1 Pt Pt2 1 0.5000 0.0000 0.2500 1 Pt Pt2 1 0.5000 0.5000 0.2500 1 Pt Pt2 1 0.5000 0.0000 0.7500 1 Pt Pt2 1 0.5000 0.5000 0.7500 1 ]
[ [ 2, 1, 1 ], [ 1, 2, 1 ] ]
[ 372, 897, 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_[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 ]
data_[Tb4Ge4Au4] 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 [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 '[Tb4 Ge4 Au4]' _cell_volume [257.1457] _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 0.0000 0.1250 1 Tb Tb0 1 0.0000 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 Ge Ge1 1 0.3333 0.6667 0.2280 1 Ge Ge1 1 0.3333 0.6667 0.7280 1 Ge Ge1 1 0.6667 0.3333 0.4780 1 Ge Ge1 1 0.6667 0.3333 0.9780 1 Au Au2 1 0.3333 0.6667 0.0170 1 Au Au2 1 0.3333 0.6667 0.5170 1 Au Au2 1 0.6667 0.3333 0.2670 1 Au Au2 1 0.6667 0.3333 0.7670 1 ]
[ [ 2, 1, 2 ], [ 1, 1, 2 ] ]
[ 370, 1020, 648 ]
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 ]
[ [], [] ]
[ 375, 0, 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 ]
[ [], [] ]
[ 370, 0, 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 ]
[ [], [] ]
[ 495, 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_[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 ]
data_[Fe2Co2Sb8] 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 [6.4742] _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 '[Fe2 Co2 Sb8]' _cell_volume [243.1795] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Fe Fe0 1 0.0000 0.5000 0.0000 1 Co Co1 1 0.5000 0.2500 0.5000 1 Co Co1 1 0.5000 0.7500 0.5000 1 Sb Sb2 1 0.1951 0.0000 0.3545 1 Sb Sb2 1 0.1951 0.5000 0.3545 1 Sb Sb2 1 0.8049 0.0000 0.6455 1 Sb Sb2 1 0.8049 0.5000 0.6455 1 Sb Sb3 1 0.3045 0.2500 0.8562 1 Sb Sb3 1 0.3045 0.7500 0.8562 1 Sb Sb3 1 0.6955 0.2500 0.1438 1 Sb Sb3 1 0.6955 0.7500 0.1438 1 ]
[ [ 1, 2, 2 ], [ 1, 2, 1 ] ]
[ 400, 1022, 647 ]
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 ]
[ [], [] ]
[ 370, 0, 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_[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 ]
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 [6.5193] _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 [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 0.7500 1 Mg Mg0 1 0.5000 0.1110 0.7500 1 Mg Mg0 1 0.0000 0.8890 0.2500 1 Mg Mg0 1 0.5000 0.8890 0.2500 1 Mg Mg0 1 0.2500 0.6110 0.7500 1 Mg Mg0 1 0.7500 0.6110 0.7500 1 Mg Mg0 1 0.2500 0.3890 0.2500 1 Mg Mg0 1 0.7500 0.3890 0.2500 1 Mg Mg1 1 0.0000 0.2230 0.2500 1 Mg Mg1 1 0.5000 0.2230 0.2500 1 Mg Mg1 1 0.0000 0.7770 0.7500 1 Mg Mg1 1 0.5000 0.7770 0.7500 1 Mg Mg1 1 0.2500 0.7230 0.2500 1 Mg Mg1 1 0.7500 0.7230 0.2500 1 Mg Mg1 1 0.2500 0.2770 0.7500 1 Mg Mg1 1 0.7500 0.2770 0.7500 1 Sc Sc2 1 0.0000 0.4440 0.7500 1 Sc Sc2 1 0.5000 0.4440 0.7500 1 Sc Sc2 1 0.0000 0.5560 0.2500 1 Sc Sc2 1 0.5000 0.5560 0.2500 1 Sc Sc2 1 0.2500 0.9440 0.7500 1 Sc Sc2 1 0.7500 0.9440 0.7500 1 Sc Sc2 1 0.2500 0.0560 0.2500 1 Sc Sc2 1 0.7500 0.0560 0.2500 1 ]
[ [ 1, 1, 2 ], [ 2, 1, 1 ] ]
[ 340, 993, 992 ]
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_[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 ]
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 [5.6494] _cell_length_b [9.5455] _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 0.5000 0.0000 0.5000 1 Li Li0 1 0.5000 0.5000 0.5000 1 Li Li0 1 0.5000 0.2500 0.0000 1 Li Li0 1 0.5000 0.7500 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.2500 0.5000 1 Fe Fe1 1 0.0000 0.7500 0.5000 1 F F2 1 0.1424 0.1034 0.3398 1 F F2 1 0.1424 0.6034 0.3398 1 F F2 1 0.8576 0.3966 0.6602 1 F F2 1 0.8576 0.8966 0.6602 1 F F2 1 0.8576 0.3534 0.1602 1 F F2 1 0.8576 0.8534 0.1602 1 F F2 1 0.1424 0.1466 0.8398 1 F F2 1 0.1424 0.6466 0.8398 1 F F3 1 0.3271 0.3427 0.6376 1 F F3 1 0.3271 0.8427 0.6376 1 F F3 1 0.6729 0.1573 0.3624 1 F F3 1 0.6729 0.6573 0.3624 1 F F3 1 0.6729 0.0927 0.8624 1 F F3 1 0.6729 0.5927 0.8624 1 F F3 1 0.3271 0.4073 0.1376 1 F F3 1 0.3271 0.9073 0.1376 1 ]
[ [ 2, 1, 1 ], [ 1, 2, 1 ] ]
[ 401, 1023, 1022 ]
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_[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 ]
data_[Ti8Sn4] 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 [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 '[Ti8 Sn4]' _cell_volume [220.7775] _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 0.0000 0.0000 0.0000 1 Ti Ti0 1 0.0000 0.0000 0.5000 1 Ti Ti0 1 0.0000 0.0000 0.2500 1 Ti Ti0 1 0.0000 0.0000 0.7500 1 Ti Ti1 1 0.3333 0.6667 0.3750 1 Ti Ti1 1 0.3333 0.6667 0.8750 1 Ti Ti1 1 0.6667 0.3333 0.1250 1 Ti Ti1 1 0.6667 0.3333 0.6250 1 Sn Sn2 1 0.3333 0.6667 0.1250 1 Sn Sn2 1 0.3333 0.6667 0.6250 1 Sn Sn2 1 0.6667 0.3333 0.3750 1 Sn Sn2 1 0.6667 0.3333 0.8750 1 ]
[ [ 1, 2, 2 ], [ 1, 1, 2 ] ]
[ 341, 993, 619 ]
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_[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 ]
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 [7.2231] _cell_length_b [7.2231] _cell_length_c [8.6688] _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 0.2500 1 Li Li0 1 0.0000 0.2329 0.7500 1 Li Li0 1 0.2329 0.0000 0.2500 1 Li Li0 1 0.2329 0.0000 0.7500 1 Li Li0 1 0.7671 0.7671 0.2500 1 Li Li0 1 0.7671 0.7671 0.7500 1 Sm Sm1 1 0.0000 0.5795 0.0000 1 Sm Sm1 1 0.0000 0.5795 0.5000 1 Sm Sm1 1 0.5795 0.0000 0.0000 1 Sm Sm1 1 0.5795 0.0000 0.5000 1 Sm Sm1 1 0.4205 0.4205 0.0000 1 Sm Sm1 1 0.4205 0.4205 0.5000 1 Ge Ge2 1 0.3333 0.6667 0.2500 1 Ge Ge2 1 0.3333 0.6667 0.7500 1 Ge Ge2 1 0.6667 0.3333 0.2500 1 Ge Ge2 1 0.6667 0.3333 0.7500 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 ]
[ [ 2, 1, 1 ], [ 1, 1, 2 ] ]
[ 401, 834, 833 ]
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 ]
[ [], [] ]
[ 435, 0, 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 ]
[ [], [] ]
[ 648, 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 ]
[ [], [] ]
[ 380, 0, 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 ]
[ [], [] ]
[ 370, 0, 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_[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 ]
data_[Hf4Be4Si4] 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 [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 '[Hf4 Be4 Si4]' _cell_volume [169.9051] _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 [ 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 0.0000 0.2500 1 Hf Hf0 1 0.0000 0.0000 0.7500 1 Be Be1 1 0.3333 0.6667 0.1250 1 Be Be1 1 0.3333 0.6667 0.6250 1 Be Be1 1 0.6667 0.3333 0.3750 1 Be Be1 1 0.6667 0.3333 0.8750 1 Si Si2 1 0.3333 0.6667 0.3750 1 Si Si2 1 0.3333 0.6667 0.8750 1 Si Si2 1 0.6667 0.3333 0.1250 1 Si Si2 1 0.6667 0.3333 0.6250 1 ]
[ [ 1, 2, 2 ], [ 1, 1, 2 ] ]
[ 369, 1020, 648 ]
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_[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 ]
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 [8.3567] _cell_length_c [6.7770] _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 0.2500 0.8121 1 Er Er0 1 0.0565 0.7500 0.8121 1 Er Er0 1 0.9435 0.2500 0.1879 1 Er Er0 1 0.9435 0.7500 0.1879 1 Er Er0 1 0.5565 0.0000 0.8121 1 Er Er0 1 0.5565 0.5000 0.8121 1 Er Er0 1 0.4435 0.0000 0.1879 1 Er Er0 1 0.4435 0.5000 0.1879 1 Ga Ga1 1 0.1744 0.0000 0.6006 1 Ga Ga1 1 0.1744 0.5000 0.6006 1 Ga Ga1 1 0.8256 0.0000 0.3994 1 Ga Ga1 1 0.8256 0.5000 0.3994 1 Ga Ga1 1 0.6744 0.2500 0.6006 1 Ga Ga1 1 0.6744 0.7500 0.6006 1 Ga Ga1 1 0.3256 0.2500 0.3994 1 Ga Ga1 1 0.3256 0.7500 0.3994 1 Ni Ni2 1 0.1591 0.0000 0.2059 1 Ni Ni2 1 0.1591 0.5000 0.2059 1 Ni Ni2 1 0.8409 0.0000 0.7941 1 Ni Ni2 1 0.8409 0.5000 0.7941 1 Ni Ni2 1 0.6591 0.2500 0.2059 1 Ni Ni2 1 0.6591 0.7500 0.2059 1 Ni Ni2 1 0.3409 0.2500 0.7941 1 Ni Ni2 1 0.3409 0.7500 0.7941 1 ]
[ [ 1, 1, 2 ], [ 1, 2, 1 ] ]
[ 369, 1020, 1019 ]
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_[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 ]
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 [9.6465] _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 '[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 0.5000 0.0000 0.0000 1 Mg Mg0 1 0.2500 0.0000 0.5000 1 Mg Mg0 1 0.7500 0.0000 0.5000 1 Mg Mg0 1 0.2500 0.5000 0.0000 1 Mg Mg0 1 0.7500 0.5000 0.0000 1 Mg Mg0 1 0.0000 0.5000 0.5000 1 Mg Mg0 1 0.5000 0.5000 0.5000 1 H H1 1 0.0760 0.6519 0.8481 1 H H1 1 0.5760 0.6519 0.8481 1 H H1 1 0.4240 0.3481 0.1519 1 H H1 1 0.9240 0.3481 0.1519 1 H H1 1 0.1740 0.3481 0.3481 1 H H1 1 0.6740 0.3481 0.3481 1 H H1 1 0.3260 0.6519 0.6519 1 H H1 1 0.8260 0.6519 0.6519 1 H H1 1 0.3260 0.8481 0.1519 1 H H1 1 0.8260 0.8481 0.1519 1 H H1 1 0.1740 0.1519 0.8481 1 H H1 1 0.6740 0.1519 0.8481 1 H H1 1 0.4240 0.1519 0.6519 1 H H1 1 0.9240 0.1519 0.6519 1 H H1 1 0.0760 0.8481 0.3481 1 H H1 1 0.5760 0.8481 0.3481 1 ]
[ [ 1, 2, 1 ], [ 2, 1, 1 ] ]
[ 309, 991, 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 ]
[ [], [] ]
[ 370, 0, 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 ]
[ [], [] ]
[ 536, 0, 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_[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 ]
data_[Co12Ge6] 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 [12.0158] _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 '[Co12 Ge6]' _cell_volume [209.0224] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1 Co Co0 1 0.3333 0.0000 0.0000 1 Co Co0 1 0.6667 0.0000 0.0000 1 Co Co0 1 0.0000 0.0000 0.5000 1 Co Co0 1 0.3333 0.0000 0.5000 1 Co Co0 1 0.6667 0.0000 0.5000 1 Co Co1 1 0.1111 0.6667 0.7500 1 Co Co1 1 0.4444 0.6667 0.7500 1 Co Co1 1 0.7778 0.6667 0.7500 1 Co Co1 1 0.2222 0.3333 0.2500 1 Co Co1 1 0.5556 0.3333 0.2500 1 Co Co1 1 0.8889 0.3333 0.2500 1 Ge Ge2 1 0.1111 0.6667 0.2500 1 Ge Ge2 1 0.4444 0.6667 0.2500 1 Ge Ge2 1 0.7778 0.6667 0.2500 1 Ge Ge2 1 0.2222 0.3333 0.7500 1 Ge Ge2 1 0.5556 0.3333 0.7500 1 Ge Ge2 1 0.8889 0.3333 0.7500 1 ]
[ [ 4, 1, 1 ], [ 3, 1, 1 ] ]
[ 340, 993, 807 ]
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 ]
[ [], [] ]
[ 432, 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_[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 ]
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 [12.5427] _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 '[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 0.5000 0.0000 0.0000 1 Fe Fe0 1 0.2500 0.0000 0.5000 1 Fe Fe0 1 0.7500 0.0000 0.5000 1 Fe Fe0 1 0.2500 0.5000 0.0000 1 Fe Fe0 1 0.7500 0.5000 0.0000 1 Fe Fe0 1 0.0000 0.5000 0.5000 1 Fe Fe0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0660 0.6319 0.8681 1 Te Te1 1 0.5660 0.6319 0.8681 1 Te Te1 1 0.4340 0.3681 0.1319 1 Te Te1 1 0.9340 0.3681 0.1319 1 Te Te1 1 0.1840 0.3681 0.3681 1 Te Te1 1 0.6840 0.3681 0.3681 1 Te Te1 1 0.3160 0.6319 0.6319 1 Te Te1 1 0.8160 0.6319 0.6319 1 Te Te1 1 0.3160 0.8681 0.1319 1 Te Te1 1 0.8160 0.8681 0.1319 1 Te Te1 1 0.1840 0.1319 0.8681 1 Te Te1 1 0.6840 0.1319 0.8681 1 Te Te1 1 0.4340 0.1319 0.6319 1 Te Te1 1 0.9340 0.1319 0.6319 1 Te Te1 1 0.0660 0.8681 0.3681 1 Te Te1 1 0.5660 0.8681 0.3681 1 ]
[ [ 1, 1, 2 ], [ 2, 1, 1 ] ]
[ 309, 992, 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 ]
[ [], [] ]
[ 438, 0, 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 ]
[ [], [] ]
[ 375, 0, 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 ]
[ [], [] ]
[ 370, 0, 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_[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 ]
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 [8.5055] _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 [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 0.0039 1 Cu Cu0 1 0.5000 0.1673 0.0039 1 Cu Cu0 1 0.0000 0.8327 0.0039 1 Cu Cu0 1 0.5000 0.8327 0.0039 1 Cu Cu0 1 0.2500 0.6673 0.5039 1 Cu Cu0 1 0.7500 0.6673 0.5039 1 Cu Cu0 1 0.2500 0.3327 0.5039 1 Cu Cu0 1 0.7500 0.3327 0.5039 1 Si Si1 1 0.0000 0.5000 0.9895 1 Si Si1 1 0.5000 0.5000 0.9895 1 Si Si1 1 0.2500 0.0000 0.4895 1 Si Si1 1 0.7500 0.0000 0.4895 1 Te Te2 1 0.0000 0.3328 0.7494 1 Te Te2 1 0.5000 0.3328 0.7494 1 Te Te2 1 0.0000 0.6672 0.7494 1 Te Te2 1 0.5000 0.6672 0.7494 1 Te Te2 1 0.2500 0.8328 0.2494 1 Te Te2 1 0.7500 0.8328 0.2494 1 Te Te2 1 0.2500 0.1672 0.2494 1 Te Te2 1 0.7500 0.1672 0.2494 1 Te Te3 1 0.0000 0.0000 0.7540 1 Te Te3 1 0.5000 0.0000 0.7540 1 Te Te3 1 0.2500 0.5000 0.2540 1 Te Te3 1 0.7500 0.5000 0.2540 1 ]
[ [ 1, 1, 2 ], [ 2, 1, 1 ] ]
[ 402, 1024, 1023 ]
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 ]
[ [], [] ]
[ 588, 0, 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_[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 ]
data_[Ba3Ga3Ge3] 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 [13.2207] _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 '[Ba3 Ga3 Ge3]' _cell_volume [257.5523] _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 [ Ba Ba0 1 0.2222 0.3333 0.0000 1 Ba Ba0 1 0.5556 0.3333 0.0000 1 Ba Ba0 1 0.8889 0.3333 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.3333 0.0000 0.5000 1 Ga Ga1 1 0.6667 0.0000 0.5000 1 Ge Ge2 1 0.1111 0.6667 0.5000 1 Ge Ge2 1 0.4444 0.6667 0.5000 1 Ge Ge2 1 0.7778 0.6667 0.5000 1 ]
[ [ 1, 1, 4 ], [ 3, 1, 1 ] ]
[ 369, 648, 555 ]
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_[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 ]
data_[Yb2Cd4As4] 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 [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 '[Yb2 Cd4 As4]' _cell_volume [244.4010] _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 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.3333 0.6667 0.3188 1 Cd Cd1 1 0.3333 0.6667 0.8188 1 Cd Cd1 1 0.6667 0.3333 0.1812 1 Cd Cd1 1 0.6667 0.3333 0.6812 1 As As2 1 0.3333 0.6667 0.1164 1 As As2 1 0.3333 0.6667 0.6164 1 As As2 1 0.6667 0.3333 0.3836 1 As As2 1 0.6667 0.3333 0.8836 1 ]
[ [ 1, 2, 2 ], [ 1, 1, 2 ] ]
[ 373, 899, 589 ]
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 ]
[ [], [] ]
[ 403, 0, 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 ]
[ [], [] ]
[ 590, 0, 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 ]
[ [], [] ]
[ 440, 0, 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_[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 ]
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 [4.1003] _cell_length_b [4.1003] _cell_length_c [19.8697] _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 0.0000 0.0000 0.5000 1 Yb Yb0 1 0.5000 0.5000 0.2500 1 Yb Yb0 1 0.5000 0.5000 0.7500 1 Si Si1 1 0.0000 0.0000 0.1873 1 Si Si1 1 0.0000 0.0000 0.6873 1 Si Si1 1 0.0000 0.0000 0.3127 1 Si Si1 1 0.0000 0.0000 0.8127 1 Si Si1 1 0.5000 0.5000 0.4373 1 Si Si1 1 0.5000 0.5000 0.9373 1 Si Si1 1 0.5000 0.5000 0.0627 1 Si Si1 1 0.5000 0.5000 0.5627 1 Rh Rh2 1 0.0000 0.5000 0.1250 1 Rh Rh2 1 0.0000 0.5000 0.6250 1 Rh Rh2 1 0.0000 0.5000 0.3750 1 Rh Rh2 1 0.0000 0.5000 0.8750 1 Rh Rh2 1 0.5000 0.0000 0.1250 1 Rh Rh2 1 0.5000 0.0000 0.6250 1 Rh Rh2 1 0.5000 0.0000 0.3750 1 Rh Rh2 1 0.5000 0.0000 0.8750 1 ]
[ [ 2, 1, 1 ], [ 1, 1, 2 ] ]
[ 372, 897, 898 ]
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 ]
[ [], [] ]
[ 561, 0, 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 ]
[ [], [] ]
[ 407, 0, 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 ]
[ [], [] ]
[ 370, 0, 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_[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 ]
data_[K4Br12] 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 [12.9018] _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 '[K4 Br12]' _cell_volume [556.1200] _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 1 0.1667 0.6667 0.7500 1 K K0 1 0.6667 0.6667 0.7500 1 K K0 1 0.3333 0.3333 0.2500 1 K K0 1 0.8333 0.3333 0.2500 1 Br Br1 1 0.0837 0.3348 0.2500 1 Br Br1 1 0.5837 0.3348 0.2500 1 Br Br1 1 0.4163 0.6652 0.7500 1 Br Br1 1 0.9163 0.6652 0.7500 1 Br Br1 1 0.4163 0.1674 0.7500 1 Br Br1 1 0.9163 0.1674 0.7500 1 Br Br1 1 0.0837 0.8326 0.2500 1 Br Br1 1 0.5837 0.8326 0.2500 1 Br Br1 1 0.3326 0.8326 0.2500 1 Br Br1 1 0.8326 0.8326 0.2500 1 Br Br1 1 0.1674 0.1674 0.7500 1 Br Br1 1 0.6674 0.1674 0.7500 1 ]
[ [ 3, 1, 1 ], [ 2, 1, 1 ] ]
[ 310, 993, 745 ]
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 ]
[ [], [] ]
[ 373, 0, 0 ]
mp-550220
CoGeO3
data_[Co8Ge8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.8160] _cell_length_b [9.0963] _cell_length_c [5.1923] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6045] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [CoGeO3] _chemical_formula_sum '[Co8 Ge8 O24]' _cell_volume [454.1449] _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 2 0.0000 0.1002 0.0000 1 Co Co1 2 0.0000 0.2634 0.5000 1 Co Co2 2 0.0000 0.7336 0.0000 1 Co Co3 2 0.0000 0.9080 0.5000 1 Ge Ge4 4 0.1993 0.5948 0.5336 1 Ge Ge5 4 0.2015 0.4068 0.0342 1 O O6 4 0.1140 0.9119 0.8838 1 O O7 4 0.1160 0.0905 0.3864 1 O O8 4 0.1166 0.7468 0.3621 1 O O9 4 0.1190 0.2546 0.8632 1 O O10 4 0.1386 0.4313 0.3417 1 O O11 4 0.1402 0.5697 0.8413 1 ]
[ [], [] ]
[ 652, 0, 0 ]
mp-571044
CeSi2Ir3
data_[Ce1Si2Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5817] _cell_length_b [5.5817] _cell_length_c [3.7246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CeSi2Ir3] _chemical_formula_sum '[Ce1 Si2 Ir3]' _cell_volume [100.4965] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.0000 1 Ir Ir2 3 0.0000 0.5000 0.5000 1 ]
data_[Ce3Si6Ir9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [16.7452] _cell_length_b [5.5817] _cell_length_c [3.7246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CeSi2Ir3] _chemical_formula_sum '[Ce3 Si6 Ir9]' _cell_volume [301.4895] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce0 1 0.3333 0.0000 0.0000 1 Ce Ce0 1 0.6667 0.0000 0.0000 1 Si Si1 1 0.1111 0.6667 0.0000 1 Si Si1 1 0.4444 0.6667 0.0000 1 Si Si1 1 0.7778 0.6667 0.0000 1 Si Si1 1 0.2222 0.3333 0.0000 1 Si Si1 1 0.5556 0.3333 0.0000 1 Si Si1 1 0.8889 0.3333 0.0000 1 Ir Ir2 1 0.0000 0.5000 0.5000 1 Ir Ir2 1 0.3333 0.5000 0.5000 1 Ir Ir2 1 0.6667 0.5000 0.5000 1 Ir Ir2 1 0.1667 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.0000 0.5000 1 Ir Ir2 1 0.8333 0.0000 0.5000 1 Ir Ir2 1 0.1667 0.5000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.8333 0.5000 0.5000 1 ]
data_[Ce2Si4Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5817] _cell_length_b [11.1635] _cell_length_c [3.7246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CeSi2Ir3] _chemical_formula_sum '[Ce2 Si4 Ir6]' _cell_volume [200.9930] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce0 1 0.0000 0.5000 0.0000 1 Si Si1 1 0.3333 0.3333 0.0000 1 Si Si1 1 0.3333 0.8333 0.0000 1 Si Si1 1 0.6667 0.1667 0.0000 1 Si Si1 1 0.6667 0.6667 0.0000 1 Ir Ir2 1 0.0000 0.2500 0.5000 1 Ir Ir2 1 0.0000 0.7500 0.5000 1 Ir Ir2 1 0.5000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.5000 0.2500 0.5000 1 Ir Ir2 1 0.5000 0.7500 0.5000 1 ]
[ [ 3, 1, 1 ], [ 1, 2, 1 ] ]
[ 372, 836, 650 ]
mp-766870
Mn5O9F
data_[Mn5O9F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.8775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0753] _cell_length_b [5.1151] _cell_length_c [7.8445] _cell_angle_alpha [71.9168] _cell_angle_beta [71.5153] _cell_angle_gamma [80.1500] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mn5O9F] _chemical_formula_sum '[Mn5 O9 F1]' _cell_volume [183.0037] _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 [ Mn Mn0 1 0.0007 0.2027 0.5905 1 Mn Mn1 1 0.0020 0.6155 0.7979 1 Mn Mn2 1 0.9843 0.9966 0.0099 1 Mn Mn3 1 0.9942 0.3984 0.2007 1 Mn Mn4 1 0.9968 0.7930 0.4013 1 O O5 1 0.1878 0.0432 0.1691 1 O O6 1 0.1903 0.6482 0.9681 1 O O7 1 0.1979 0.4462 0.3608 1 O O8 1 0.1988 0.8576 0.5610 1 O O9 1 0.7848 0.7185 0.2639 1 O O10 1 0.7996 0.1446 0.4417 1 O O11 1 0.8081 0.3588 0.0283 1 O O12 1 0.8092 0.5459 0.6394 1 O O13 1 0.8097 0.9572 0.8290 1 F F14 1 0.2330 0.2771 0.7349 1 ]
[ [], [] ]
[ 746, 0, 0 ]
mp-552963
Pr2Ti2S2O5
data_[Pr4Ti4S4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8889] _cell_length_b [3.8889] _cell_length_c [23.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2Ti2S2O5] _chemical_formula_sum '[Pr4 Ti4 S4 O10]' _cell_volume [354.1066] _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 [ Pr Pr0 4 0.0000 0.0000 0.3343 1 Ti Ti1 4 0.0000 0.0000 0.0774 1 S S2 4 0.0000 0.0000 0.2033 1 O O3 8 0.0000 0.5000 0.0960 1 O O4 2 0.0000 0.0000 0.0000 1 ]
[ [], [] ]
[ 468, 0, 0 ]
mp-1025252
Cs2MnCl4
data_[Cs4Mn2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.8775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2252] _cell_length_b [5.2252] _cell_length_c [17.0796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2MnCl4] _chemical_formula_sum '[Cs4 Mn2 Cl8]' _cell_volume [466.3118] _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 4 0.0000 0.0000 0.3565 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.1472 1 Cl Cl3 4 0.0000 0.5000 0.0000 1 ]
[ [], [] ]
[ 403, 0, 0 ]
mp-570668
LaSe2
data_[La4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6381] _cell_length_b [4.2801] _cell_length_c [8.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2112] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LaSe2] _chemical_formula_sum '[La4 Se8]' _cell_volume [316.5774] _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 4 0.2765 0.7202 0.6278 1 Se Se1 4 0.0024 0.1777 0.6172 1 Se Se2 4 0.3655 0.2414 0.8749 1 ]
data_[La8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.6381] _cell_length_b [4.2801] _cell_length_c [17.1255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2112] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LaSe2] _chemical_formula_sum '[La8 Se16]' _cell_volume [633.1549] _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 [ La La0 1 0.2765 0.7202 0.3139 1 La La0 1 0.2765 0.7202 0.8139 1 La La0 1 0.7235 0.2798 0.1861 1 La La0 1 0.7235 0.2798 0.6861 1 La La0 1 0.7235 0.2202 0.4361 1 La La0 1 0.7235 0.2202 0.9361 1 La La0 1 0.2765 0.7798 0.0639 1 La La0 1 0.2765 0.7798 0.5639 1 Se Se1 1 0.0024 0.1777 0.3086 1 Se Se1 1 0.0024 0.1777 0.8086 1 Se Se1 1 0.9976 0.8224 0.1914 1 Se Se1 1 0.9976 0.8224 0.6914 1 Se Se1 1 0.9976 0.6776 0.4414 1 Se Se1 1 0.9976 0.6776 0.9414 1 Se Se1 1 0.0024 0.3224 0.0586 1 Se Se1 1 0.0024 0.3224 0.5586 1 Se Se2 1 0.3655 0.2414 0.4375 1 Se Se2 1 0.3655 0.2414 0.9375 1 Se Se2 1 0.6345 0.7586 0.0625 1 Se Se2 1 0.6345 0.7586 0.5625 1 Se Se2 1 0.6345 0.7414 0.3125 1 Se Se2 1 0.6345 0.7414 0.8125 1 Se Se2 1 0.3655 0.2586 0.1875 1 Se Se2 1 0.3655 0.2586 0.6875 1 ]
data_[La8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [17.2762] _cell_length_b [4.2801] _cell_length_c [8.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2112] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LaSe2] _chemical_formula_sum '[La8 Se16]' _cell_volume [633.1549] _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 [ La La0 1 0.1382 0.7202 0.6278 1 La La0 1 0.6382 0.7202 0.6278 1 La La0 1 0.3618 0.2798 0.3722 1 La La0 1 0.8618 0.2798 0.3722 1 La La0 1 0.3618 0.2202 0.8722 1 La La0 1 0.8618 0.2202 0.8722 1 La La0 1 0.1382 0.7798 0.1278 1 La La0 1 0.6382 0.7798 0.1278 1 Se Se1 1 0.0012 0.1777 0.6172 1 Se Se1 1 0.5012 0.1777 0.6172 1 Se Se1 1 0.4988 0.8224 0.3828 1 Se Se1 1 0.9988 0.8224 0.3828 1 Se Se1 1 0.4988 0.6776 0.8828 1 Se Se1 1 0.9988 0.6776 0.8828 1 Se Se1 1 0.0012 0.3224 0.1172 1 Se Se1 1 0.5012 0.3224 0.1172 1 Se Se2 1 0.1827 0.2414 0.8749 1 Se Se2 1 0.6827 0.2414 0.8749 1 Se Se2 1 0.3173 0.7586 0.1251 1 Se Se2 1 0.8173 0.7586 0.1251 1 Se Se2 1 0.3173 0.7414 0.6251 1 Se Se2 1 0.8173 0.7414 0.6251 1 Se Se2 1 0.1827 0.2586 0.3749 1 Se Se2 1 0.6827 0.2586 0.3749 1 ]
[ [ 1, 1, 2 ], [ 2, 1, 1 ] ]
[ 339, 992, 992 ]
mp-973935
OsN2
data_[Os1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.8242] _cell_length_b [2.8242] _cell_length_c [4.9643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [OsN2] _chemical_formula_sum '[Os1 N2]' _cell_volume [34.2908] _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 [ Os Os0 1 0.0000 0.0000 0.0000 1 N N1 2 0.0000 0.0000 0.3836 1 ]
data_[Os6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6484] _cell_length_b [2.8242] _cell_length_c [14.8930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [OsN2] _chemical_formula_sum '[Os6 N12]' _cell_volume [205.7450] _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 [ Os Os0 1 0.0000 0.0000 0.0000 1 Os Os0 1 0.0000 0.0000 0.3333 1 Os Os0 1 0.0000 0.0000 0.6667 1 Os Os0 1 0.5000 0.0000 0.0000 1 Os Os0 1 0.5000 0.0000 0.3333 1 Os Os0 1 0.5000 0.0000 0.6667 1 N N1 1 0.0000 0.0000 0.1279 1 N N1 1 0.0000 0.0000 0.4612 1 N N1 1 0.0000 0.0000 0.7945 1 N N1 1 0.5000 0.0000 0.1279 1 N N1 1 0.5000 0.0000 0.4612 1 N N1 1 0.5000 0.0000 0.7945 1 N N1 1 0.0000 0.0000 0.2055 1 N N1 1 0.0000 0.0000 0.5388 1 N N1 1 0.0000 0.0000 0.8721 1 N N1 1 0.5000 0.0000 0.2055 1 N N1 1 0.5000 0.0000 0.5388 1 N N1 1 0.5000 0.0000 0.8721 1 ]
data_[Os4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.8242] _cell_length_b [5.6484] _cell_length_c [9.9286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [OsN2] _chemical_formula_sum '[Os4 N8]' _cell_volume [137.1634] _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 [ Os Os0 1 0.0000 0.0000 0.0000 1 Os Os0 1 0.0000 0.0000 0.5000 1 Os Os0 1 0.0000 0.5000 0.0000 1 Os Os0 1 0.0000 0.5000 0.5000 1 N N1 1 0.0000 0.0000 0.1918 1 N N1 1 0.0000 0.0000 0.6918 1 N N1 1 0.0000 0.5000 0.1918 1 N N1 1 0.0000 0.5000 0.6918 1 N N1 1 0.0000 0.0000 0.3082 1 N N1 1 0.0000 0.0000 0.8082 1 N N1 1 0.0000 0.5000 0.3082 1 N N1 1 0.0000 0.5000 0.8082 1 ]
[ [ 2, 1, 3 ], [ 1, 2, 2 ] ]
[ 309, 807, 618 ]
mp-1217143
Ti3AgS6
data_[Ti9Ag3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.9423] _cell_length_b [5.9423] _cell_length_c [19.3781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ti3AgS6] _chemical_formula_sum '[Ti9 Ag3 S18]' _cell_volume [592.5927] _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 [ Ti Ti0 6 0.0000 0.0000 0.1673 1 Ti Ti1 3 -0.0000 0.0000 0.5000 1 Ag Ag2 3 0.0000 0.0000 0.0000 1 S S3 18 0.0001 0.6624 0.0924 1 ]
[ [], [] ]
[ 408, 0, 0 ]
mp-1206941
Rb(CoP)2
data_[Rb2Co4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7012] _cell_length_b [3.7012] _cell_length_c [13.9374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb(CoP)2] _chemical_formula_sum '[Rb2 Co4 P4]' _cell_volume [190.9268] _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 [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3354 1 ]
data_[Rb4Co8P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7012] _cell_length_b [7.4024] _cell_length_c [13.9374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Rb(CoP)2] _chemical_formula_sum '[Rb4 Co8 P8]' _cell_volume [381.8536] _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 [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Rb Rb0 1 0.0000 0.5000 0.0000 1 Rb Rb0 1 0.5000 0.2500 0.5000 1 Rb Rb0 1 0.5000 0.7500 0.5000 1 Co Co1 1 0.0000 0.2500 0.2500 1 Co Co1 1 0.0000 0.7500 0.2500 1 Co Co1 1 0.0000 0.2500 0.7500 1 Co Co1 1 0.0000 0.7500 0.7500 1 Co Co1 1 0.5000 0.0000 0.2500 1 Co Co1 1 0.5000 0.5000 0.2500 1 Co Co1 1 0.5000 0.0000 0.7500 1 Co Co1 1 0.5000 0.5000 0.7500 1 P P2 1 0.0000 0.0000 0.3354 1 P P2 1 0.0000 0.5000 0.3354 1 P P2 1 0.0000 0.0000 0.6646 1 P P2 1 0.0000 0.5000 0.6646 1 P P2 1 0.5000 0.2500 0.8354 1 P P2 1 0.5000 0.7500 0.8354 1 P P2 1 0.5000 0.2500 0.1646 1 P P2 1 0.5000 0.7500 0.1646 1 ]
data_[Rb4Co8P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7012] _cell_length_b [3.7012] _cell_length_c [27.8749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Rb(CoP)2] _chemical_formula_sum '[Rb4 Co8 P8]' _cell_volume [381.8536] _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 [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Rb Rb0 1 0.0000 0.0000 0.5000 1 Rb Rb0 1 0.5000 0.5000 0.2500 1 Rb Rb0 1 0.5000 0.5000 0.7500 1 Co Co1 1 0.0000 0.5000 0.1250 1 Co Co1 1 0.0000 0.5000 0.6250 1 Co Co1 1 0.0000 0.5000 0.3750 1 Co Co1 1 0.0000 0.5000 0.8750 1 Co Co1 1 0.5000 0.0000 0.1250 1 Co Co1 1 0.5000 0.0000 0.6250 1 Co Co1 1 0.5000 0.0000 0.3750 1 Co Co1 1 0.5000 0.0000 0.8750 1 P P2 1 0.0000 0.0000 0.1677 1 P P2 1 0.0000 0.0000 0.6677 1 P P2 1 0.0000 0.0000 0.3323 1 P P2 1 0.0000 0.0000 0.8323 1 P P2 1 0.5000 0.5000 0.4177 1 P P2 1 0.5000 0.5000 0.9177 1 P P2 1 0.5000 0.5000 0.0823 1 P P2 1 0.5000 0.5000 0.5823 1 ]
[ [ 1, 2, 1 ], [ 1, 1, 2 ] ]
[ 373, 898, 898 ]
mp-567807
TmZrSb
data_[Tm4Zr4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2590] _cell_length_b [4.2590] _cell_length_c [16.4333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TmZrSb] _chemical_formula_sum '[Tm4 Zr4 Sb4]' _cell_volume [298.0899] _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 [ Tm Tm0 4 0.0000 0.0000 0.3243 1 Zr Zr1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.1353 1 ]
data_[Tm8Zr8Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2590] _cell_length_b [8.5181] _cell_length_c [16.4333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TmZrSb] _chemical_formula_sum '[Tm8 Zr8 Sb8]' _cell_volume [596.1798] _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 [ Tm Tm0 1 0.0000 0.0000 0.3243 1 Tm Tm0 1 0.0000 0.5000 0.3243 1 Tm Tm0 1 0.0000 0.0000 0.6757 1 Tm Tm0 1 0.0000 0.5000 0.6757 1 Tm Tm0 1 0.5000 0.2500 0.8243 1 Tm Tm0 1 0.5000 0.7500 0.8243 1 Tm Tm0 1 0.5000 0.2500 0.1757 1 Tm Tm0 1 0.5000 0.7500 0.1757 1 Zr Zr1 1 0.0000 0.2500 0.0000 1 Zr Zr1 1 0.0000 0.7500 0.0000 1 Zr Zr1 1 0.5000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.0000 1 Zr Zr1 1 0.5000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Zr Zr1 1 0.0000 0.2500 0.5000 1 Zr Zr1 1 0.0000 0.7500 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.1353 1 Sb Sb2 1 0.0000 0.5000 0.1353 1 Sb Sb2 1 0.0000 0.0000 0.8647 1 Sb Sb2 1 0.0000 0.5000 0.8647 1 Sb Sb2 1 0.5000 0.2500 0.6353 1 Sb Sb2 1 0.5000 0.7500 0.6353 1 Sb Sb2 1 0.5000 0.2500 0.3647 1 Sb Sb2 1 0.5000 0.7500 0.3647 1 ]
data_[Tm8Zr8Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5181] _cell_length_b [4.2590] _cell_length_c [16.4333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TmZrSb] _chemical_formula_sum '[Tm8 Zr8 Sb8]' _cell_volume [596.1798] _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 [ Tm Tm0 1 0.0000 0.0000 0.3243 1 Tm Tm0 1 0.5000 0.0000 0.3243 1 Tm Tm0 1 0.0000 0.0000 0.6757 1 Tm Tm0 1 0.5000 0.0000 0.6757 1 Tm Tm0 1 0.2500 0.5000 0.8243 1 Tm Tm0 1 0.7500 0.5000 0.8243 1 Tm Tm0 1 0.2500 0.5000 0.1757 1 Tm Tm0 1 0.7500 0.5000 0.1757 1 Zr Zr1 1 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.0000 1 Zr Zr1 1 0.2500 0.0000 0.0000 1 Zr Zr1 1 0.7500 0.0000 0.0000 1 Zr Zr1 1 0.2500 0.0000 0.5000 1 Zr Zr1 1 0.7500 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.5000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.1353 1 Sb Sb2 1 0.5000 0.0000 0.1353 1 Sb Sb2 1 0.0000 0.0000 0.8647 1 Sb Sb2 1 0.5000 0.0000 0.8647 1 Sb Sb2 1 0.2500 0.5000 0.6353 1 Sb Sb2 1 0.7500 0.5000 0.6353 1 Sb Sb2 1 0.2500 0.5000 0.3647 1 Sb Sb2 1 0.7500 0.5000 0.3647 1 ]
[ [ 1, 2, 1 ], [ 2, 1, 1 ] ]
[ 370, 1019, 1019 ]
mp-862259
Sc3Al
data_[Sc6Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.3148] _cell_length_b [6.3148] _cell_length_c [5.0477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc3Al] _chemical_formula_sum '[Sc6 Al2]' _cell_volume [174.3187] _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 [ Sc Sc0 6 0.1714 0.3428 0.2500 1 Al Al1 2 0.3333 0.6667 0.7500 1 ]
data_[Sc18Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.3148] _cell_length_b [18.9444] _cell_length_c [5.0477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sc3Al] _chemical_formula_sum '[Sc18 Al6]' _cell_volume [522.9562] _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 [ Sc Sc0 1 0.1714 0.1143 0.2500 1 Sc Sc0 1 0.1714 0.4476 0.2500 1 Sc Sc0 1 0.1714 0.7809 0.2500 1 Sc Sc0 1 0.8286 0.2191 0.7500 1 Sc Sc0 1 0.8286 0.5524 0.7500 1 Sc Sc0 1 0.8286 0.8857 0.7500 1 Sc Sc0 1 0.8286 0.0571 0.7500 1 Sc Sc0 1 0.8286 0.3905 0.7500 1 Sc Sc0 1 0.8286 0.7238 0.7500 1 Sc Sc0 1 0.1714 0.2762 0.2500 1 Sc Sc0 1 0.1714 0.6095 0.2500 1 Sc Sc0 1 0.1714 0.9429 0.2500 1 Sc Sc0 1 0.6572 0.2762 0.2500 1 Sc Sc0 1 0.6572 0.6095 0.2500 1 Sc Sc0 1 0.6572 0.9429 0.2500 1 Sc Sc0 1 0.3428 0.0571 0.7500 1 Sc Sc0 1 0.3428 0.3905 0.7500 1 Sc Sc0 1 0.3428 0.7238 0.7500 1 Al Al1 1 0.3333 0.2222 0.7500 1 Al Al1 1 0.3333 0.5556 0.7500 1 Al Al1 1 0.3333 0.8889 0.7500 1 Al Al1 1 0.6667 0.1111 0.2500 1 Al Al1 1 0.6667 0.4444 0.2500 1 Al Al1 1 0.6667 0.7778 0.2500 1 ]
data_[Sc12Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.3148] _cell_length_b [6.3148] _cell_length_c [10.0954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sc3Al] _chemical_formula_sum '[Sc12 Al4]' _cell_volume [348.6374] _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 0.1714 0.3428 0.1250 1 Sc Sc0 1 0.1714 0.3428 0.6250 1 Sc Sc0 1 0.8286 0.6572 0.3750 1 Sc Sc0 1 0.8286 0.6572 0.8750 1 Sc Sc0 1 0.8286 0.1714 0.3750 1 Sc Sc0 1 0.8286 0.1714 0.8750 1 Sc Sc0 1 0.1714 0.8286 0.1250 1 Sc Sc0 1 0.1714 0.8286 0.6250 1 Sc Sc0 1 0.6572 0.8286 0.1250 1 Sc Sc0 1 0.6572 0.8286 0.6250 1 Sc Sc0 1 0.3428 0.1714 0.3750 1 Sc Sc0 1 0.3428 0.1714 0.8750 1 Al Al1 1 0.3333 0.6667 0.3750 1 Al Al1 1 0.3333 0.6667 0.8750 1 Al Al1 1 0.6667 0.3333 0.1250 1 Al Al1 1 0.6667 0.3333 0.6250 1 ]
[ [ 1, 3, 1 ], [ 1, 1, 2 ] ]
[ 310, 993, 745 ]
mvc-15303
ReSbO6
data_[Re2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2164] _cell_length_b [7.3823] _cell_length_c [5.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ReSbO6] _chemical_formula_sum '[Re2 Sb2 O12]' _cell_volume [206.5461] _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 [ Re Re0 2 0.5000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.5000 1 O O2 4 0.2073 0.0496 0.8091 1 O O3 4 0.3107 0.0498 0.2876 1 O O4 2 0.1200 0.7500 0.5230 1 O O5 2 0.4147 0.7500 0.0163 1 ]
[ [], [] ]
[ 464, 0, 0 ]
mp-757085
Li2CrCoO4
data_[Li8Cr4Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8990] _cell_length_b [5.9130] _cell_length_c [8.3817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Li2CrCoO4] _chemical_formula_sum '[Li8 Cr4 Co4 O16]' _cell_volume [292.3581] _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 Li Li1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.0000 0.0000 0.5000 1 O O4 8 0.0000 0.0151 0.2572 1 O O5 8 0.2405 0.7500 0.5091 1 ]
[ [], [] ]
[ 495, 0, 0 ]
mp-1070264
La2Ni2I
data_[La2Ni2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1626] _cell_length_b [4.1626] _cell_length_c [8.9179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [La2Ni2I] _chemical_formula_sum '[La2 Ni2 I1]' _cell_volume [133.8193] _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 [ La La0 2 0.0000 0.0000 0.2105 1 Ni Ni1 1 0.3333 0.6667 0.0000 1 Ni Ni2 1 0.6667 0.3333 0.0000 1 I I3 1 0.6667 0.3333 0.5000 1 ]
data_[La6Ni6I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [12.4877] _cell_length_b [4.1626] _cell_length_c [8.9179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [La2Ni2I] _chemical_formula_sum '[La6 Ni6 I3]' _cell_volume [401.4579] _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 [ La La0 1 0.0000 0.0000 0.2105 1 La La0 1 0.3333 0.0000 0.2105 1 La La0 1 0.6667 0.0000 0.2105 1 La La0 1 0.0000 0.0000 0.7895 1 La La0 1 0.3333 0.0000 0.7895 1 La La0 1 0.6667 0.0000 0.7895 1 Ni Ni1 1 0.1111 0.6667 0.0000 1 Ni Ni1 1 0.4444 0.6667 0.0000 1 Ni Ni1 1 0.7778 0.6667 0.0000 1 Ni Ni2 1 0.2222 0.3333 0.0000 1 Ni Ni2 1 0.5556 0.3333 0.0000 1 Ni Ni2 1 0.8889 0.3333 0.0000 1 I I3 1 0.2222 0.3333 0.5000 1 I I3 1 0.5556 0.3333 0.5000 1 I I3 1 0.8889 0.3333 0.5000 1 ]
data_[La4Ni4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1626] _cell_length_b [4.1626] _cell_length_c [17.8359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [La2Ni2I] _chemical_formula_sum '[La4 Ni4 I2]' _cell_volume [267.6386] _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 0.0000 0.0000 0.1052 1 La La0 1 0.0000 0.0000 0.6052 1 La La0 1 0.0000 0.0000 0.3948 1 La La0 1 0.0000 0.0000 0.8948 1 Ni Ni1 1 0.3333 0.6667 0.0000 1 Ni Ni1 1 0.3333 0.6667 0.5000 1 Ni Ni2 1 0.6667 0.3333 0.0000 1 Ni Ni2 1 0.6667 0.3333 0.5000 1 I I3 1 0.6667 0.3333 0.2500 1 I I3 1 0.6667 0.3333 0.7500 1 ]
[ [ 3, 1, 1 ], [ 1, 1, 2 ] ]
[ 403, 743, 588 ]
mp-1025227
Rb2MgCl4
data_[Rb4Mg2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0588] _cell_length_b [5.0588] _cell_length_c [16.3851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2MgCl4] _chemical_formula_sum '[Rb4 Mg2 Cl8]' _cell_volume [419.3181] _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 [ Rb Rb0 4 0.0000 0.0000 0.3563 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.1540 1 Cl Cl3 4 0.0000 0.5000 0.0000 1 ]
[ [], [] ]
[ 403, 0, 0 ]
mp-18198
ScSnPt
data_[Sc6Sn6Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [7.4533] _cell_length_b [7.4533] _cell_length_c [7.4304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [190] _chemical_formula_structural [ScSnPt] _chemical_formula_sum '[Sc6 Sn6 Pt6]' _cell_volume [357.4656] _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 [ Sc Sc0 6 0.0180 0.4046 0.7500 1 Sn Sn1 6 0.0000 0.7274 0.0000 1 Pt Pt2 4 0.3333 0.6667 0.4634 1 Pt Pt3 2 0.0000 0.0000 0.2500 1 ]
[ [], [] ]
[ 401, 0, 0 ]
mp-1095424
Pr4Mn2As5
data_[Pr4Mn2As5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.8775 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2157] _cell_length_b [4.2157] _cell_length_c [17.5817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr4Mn2As5] _chemical_formula_sum '[Pr4 Mn2 As5]' _cell_volume [270.6046] _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 2 0.0000 0.0000 0.3021 1 Pr Pr1 2 0.3333 0.6667 0.1008 1 Mn Mn2 2 0.3333 0.6667 0.5478 1 As As3 2 0.3333 0.6667 0.4100 1 As As4 2 0.3333 0.6667 0.7972 1 As As5 1 0.0000 0.0000 0.0000 1 ]
data_[Pr8Mn4As10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.8775 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.4314] _cell_length_b [4.2157] _cell_length_c [17.5817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Pr4Mn2As5] _chemical_formula_sum '[Pr8 Mn4 As10]' _cell_volume [541.2091] _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 [ Pr Pr0 1 0.0000 0.0000 0.3021 1 Pr Pr0 1 0.5000 0.0000 0.3021 1 Pr Pr0 1 0.0000 0.0000 0.6979 1 Pr Pr0 1 0.5000 0.0000 0.6979 1 Pr Pr1 1 0.1667 0.6667 0.1008 1 Pr Pr1 1 0.6667 0.6667 0.1008 1 Pr Pr1 1 0.3333 0.3333 0.8992 1 Pr Pr1 1 0.8333 0.3333 0.8992 1 Mn Mn2 1 0.1667 0.6667 0.5478 1 Mn Mn2 1 0.6667 0.6667 0.5478 1 Mn Mn2 1 0.3333 0.3333 0.4522 1 Mn Mn2 1 0.8333 0.3333 0.4522 1 As As3 1 0.1667 0.6667 0.4100 1 As As3 1 0.6667 0.6667 0.4100 1 As As3 1 0.3333 0.3333 0.5900 1 As As3 1 0.8333 0.3333 0.5900 1 As As4 1 0.1667 0.6667 0.7972 1 As As4 1 0.6667 0.6667 0.7972 1 As As4 1 0.3333 0.3333 0.2028 1 As As4 1 0.8333 0.3333 0.2028 1 As As5 1 0.0000 0.0000 0.0000 1 As As5 1 0.5000 0.0000 0.0000 1 ]
data_[Pr8Mn4As10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.8775 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.2157] _cell_length_b [8.4314] _cell_length_c [17.5817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Pr4Mn2As5] _chemical_formula_sum '[Pr8 Mn4 As10]' _cell_volume [541.2091] _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 [ Pr Pr0 1 0.0000 0.0000 0.3021 1 Pr Pr0 1 0.0000 0.5000 0.3021 1 Pr Pr0 1 0.0000 0.0000 0.6979 1 Pr Pr0 1 0.0000 0.5000 0.6979 1 Pr Pr1 1 0.3333 0.3333 0.1008 1 Pr Pr1 1 0.3333 0.8333 0.1008 1 Pr Pr1 1 0.6667 0.1667 0.8992 1 Pr Pr1 1 0.6667 0.6667 0.8992 1 Mn Mn2 1 0.3333 0.3333 0.5478 1 Mn Mn2 1 0.3333 0.8333 0.5478 1 Mn Mn2 1 0.6667 0.1667 0.4522 1 Mn Mn2 1 0.6667 0.6667 0.4522 1 As As3 1 0.3333 0.3333 0.4100 1 As As3 1 0.3333 0.8333 0.4100 1 As As3 1 0.6667 0.1667 0.5900 1 As As3 1 0.6667 0.6667 0.5900 1 As As4 1 0.3333 0.3333 0.7972 1 As As4 1 0.3333 0.8333 0.7972 1 As As4 1 0.6667 0.1667 0.2028 1 As As4 1 0.6667 0.6667 0.2028 1 As As5 1 0.0000 0.0000 0.0000 1 As As5 1 0.0000 0.5000 0.0000 1 ]
[ [ 2, 1, 1 ], [ 1, 2, 1 ] ]
[ 467, 963, 963 ]
mp-1102869
ZrSiIr
data_[Zr4Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5913] _cell_length_b [3.9895] _cell_length_c [7.4510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrSiIr] _chemical_formula_sum '[Zr4 Si4 Ir4]' _cell_volume [195.9340] _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 [ Zr Zr0 4 0.0186 0.2500 0.6821 1 Si Si1 4 0.2214 0.7500 0.8816 1 Ir Ir2 4 0.1520 0.2500 0.0650 1 ]
data_[Zr8Si8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [13.1827] _cell_length_b [3.9895] _cell_length_c [7.4510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ZrSiIr] _chemical_formula_sum '[Zr8 Si8 Ir8]' _cell_volume [391.8681] _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 [ Zr Zr0 1 0.0093 0.2500 0.6821 1 Zr Zr0 1 0.5093 0.2500 0.6821 1 Zr Zr0 1 0.4907 0.7500 0.3179 1 Zr Zr0 1 0.9907 0.7500 0.3179 1 Zr Zr0 1 0.2407 0.7500 0.1821 1 Zr Zr0 1 0.7407 0.7500 0.1821 1 Zr Zr0 1 0.2593 0.2500 0.8179 1 Zr Zr0 1 0.7593 0.2500 0.8179 1 Si Si1 1 0.1107 0.7500 0.8816 1 Si Si1 1 0.6107 0.7500 0.8816 1 Si Si1 1 0.3893 0.2500 0.1184 1 Si Si1 1 0.8893 0.2500 0.1184 1 Si Si1 1 0.1393 0.2500 0.3816 1 Si Si1 1 0.6393 0.2500 0.3816 1 Si Si1 1 0.3607 0.7500 0.6184 1 Si Si1 1 0.8607 0.7500 0.6184 1 Ir Ir2 1 0.0760 0.2500 0.0650 1 Ir Ir2 1 0.5760 0.2500 0.0650 1 Ir Ir2 1 0.4240 0.7500 0.9350 1 Ir Ir2 1 0.9240 0.7500 0.9350 1 Ir Ir2 1 0.1740 0.7500 0.5650 1 Ir Ir2 1 0.6740 0.7500 0.5650 1 Ir Ir2 1 0.3260 0.2500 0.4350 1 Ir Ir2 1 0.8260 0.2500 0.4350 1 ]
data_[Zr8Si8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.5913] _cell_length_b [3.9895] _cell_length_c [14.9020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ZrSiIr] _chemical_formula_sum '[Zr8 Si8 Ir8]' _cell_volume [391.8681] _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 [ Zr Zr0 1 0.0186 0.2500 0.3410 1 Zr Zr0 1 0.0186 0.2500 0.8410 1 Zr Zr0 1 0.9814 0.7500 0.1590 1 Zr Zr0 1 0.9814 0.7500 0.6590 1 Zr Zr0 1 0.4814 0.7500 0.0910 1 Zr Zr0 1 0.4814 0.7500 0.5910 1 Zr Zr0 1 0.5186 0.2500 0.4090 1 Zr Zr0 1 0.5186 0.2500 0.9090 1 Si Si1 1 0.2214 0.7500 0.4408 1 Si Si1 1 0.2214 0.7500 0.9408 1 Si Si1 1 0.7786 0.2500 0.0592 1 Si Si1 1 0.7786 0.2500 0.5592 1 Si Si1 1 0.2786 0.2500 0.1908 1 Si Si1 1 0.2786 0.2500 0.6908 1 Si Si1 1 0.7214 0.7500 0.3092 1 Si Si1 1 0.7214 0.7500 0.8092 1 Ir Ir2 1 0.1520 0.2500 0.0325 1 Ir Ir2 1 0.1520 0.2500 0.5325 1 Ir Ir2 1 0.8480 0.7500 0.4675 1 Ir Ir2 1 0.8480 0.7500 0.9675 1 Ir Ir2 1 0.3480 0.7500 0.2825 1 Ir Ir2 1 0.3480 0.7500 0.7825 1 Ir Ir2 1 0.6520 0.2500 0.2175 1 Ir Ir2 1 0.6520 0.2500 0.7175 1 ]
[ [ 2, 1, 1 ], [ 1, 1, 2 ] ]
[ 368, 1019, 1019 ]
mp-1206898
Y2InGe2
data_[Y4In2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4341] _cell_length_b [7.4341] _cell_length_c [4.1641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2InGe2] _chemical_formula_sum '[Y4 In2 Ge4]' _cell_volume [230.1320] _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 [ Y Y0 4 0.1791 0.6791 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1211 0.3789 0.0000 1 ]
data_[Y8In4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.4341] _cell_length_b [14.8682] _cell_length_c [4.1641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Y2InGe2] _chemical_formula_sum '[Y8 In4 Ge8]' _cell_volume [460.2640] _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 [ Y Y0 1 0.1791 0.3396 0.5000 1 Y Y0 1 0.1791 0.8396 0.5000 1 Y Y0 1 0.8209 0.1604 0.5000 1 Y Y0 1 0.8209 0.6604 0.5000 1 Y Y0 1 0.3209 0.0896 0.5000 1 Y Y0 1 0.3209 0.5896 0.5000 1 Y Y0 1 0.6791 0.4104 0.5000 1 Y Y0 1 0.6791 0.9104 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.2500 0.0000 1 In In1 1 0.5000 0.7500 0.0000 1 Ge Ge2 1 0.1211 0.1894 0.0000 1 Ge Ge2 1 0.1211 0.6894 0.0000 1 Ge Ge2 1 0.8789 0.3106 0.0000 1 Ge Ge2 1 0.8789 0.8106 0.0000 1 Ge Ge2 1 0.6211 0.0606 0.0000 1 Ge Ge2 1 0.6211 0.5606 0.0000 1 Ge Ge2 1 0.3789 0.4394 0.0000 1 Ge Ge2 1 0.3789 0.9394 0.0000 1 ]
data_[Y8In4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [14.8682] _cell_length_b [7.4341] _cell_length_c [4.1641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Y2InGe2] _chemical_formula_sum '[Y8 In4 Ge8]' _cell_volume [460.2640] _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 [ Y Y0 1 0.0896 0.6791 0.5000 1 Y Y0 1 0.5896 0.6791 0.5000 1 Y Y0 1 0.4104 0.3209 0.5000 1 Y Y0 1 0.9104 0.3209 0.5000 1 Y Y0 1 0.1604 0.1791 0.5000 1 Y Y0 1 0.6604 0.1791 0.5000 1 Y Y0 1 0.3396 0.8209 0.5000 1 Y Y0 1 0.8396 0.8209 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.0000 0.0000 1 In In1 1 0.2500 0.5000 0.0000 1 In In1 1 0.7500 0.5000 0.0000 1 Ge Ge2 1 0.0606 0.3789 0.0000 1 Ge Ge2 1 0.5606 0.3789 0.0000 1 Ge Ge2 1 0.4394 0.6211 0.0000 1 Ge Ge2 1 0.9394 0.6211 0.0000 1 Ge Ge2 1 0.3106 0.1211 0.0000 1 Ge Ge2 1 0.8106 0.1211 0.0000 1 Ge Ge2 1 0.1894 0.8789 0.0000 1 Ge Ge2 1 0.6894 0.8789 0.0000 1 ]
[ [ 1, 2, 1 ], [ 2, 1, 1 ] ]
[ 371, 897, 897 ]
mp-1113580
Rb2TmAgCl6
data_[Rb8Tm4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6961] _cell_length_b [10.6961] _cell_length_c [10.6961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TmAgCl6] _chemical_formula_sum '[Rb8 Tm4 Ag4 Cl24]' _cell_volume [1223.7005] _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 [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2429 1 ]
[ [], [] ]
[ 439, 0, 0 ]
mp-21437
Fe2TeO6
data_[Fe4Te2O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.6713] _cell_length_b [4.6713] _cell_length_c [9.2170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Fe2TeO6] _chemical_formula_sum '[Fe4 Te2 O12]' _cell_volume [201.1256] _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 [ Fe Fe0 4 0.0000 0.0000 0.3349 1 Te Te1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1919 0.8081 0.1613 1 O O3 4 0.2023 0.7977 0.5000 1 ]
[ [], [] ]
[ 404, 0, 0 ]
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