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SLME_1K_dtest

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Reduced Formula
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14
CIF
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Material ID
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6
10
SLME
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norm_SLME
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6
Ba(GeAs)2
data_[Ba4Ge8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4_2mc] _cell_length_a [7.8753] _cell_length_b [7.8753] _cell_length_c [8.7273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [105] _chemical_formula_structural [Ba(GeAs)2] _chemical_formula_sum '[Ba4 Ge8 As8]' _cell_volume [541.2744] _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 2 0.0000 0.0000 0.4991 1 Ba Ba1 2 0.0000 0.5000 0.5244 1 Ge Ge2 4 0.1634 0.5000 0.1076 1 Ge Ge3 4 0.3347 0.5000 0.8673 1 As As4 8 0.2315 0.2476 0.2551 1 ]
mp-27810
11.568
0.3531
ZrBrN
data_[Zr2Br2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.6197] _cell_length_b [4.1193] _cell_length_c [9.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [ZrBrN] _chemical_formula_sum '[Zr2 Br2 N2]' _cell_volume [134.5306] _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 [ Zr Zr0 2 0.0000 0.5000 0.0980 1 Br Br1 2 0.0000 0.0000 0.6701 1 N N2 2 0.0000 0.0000 0.0305 1 ]
mp-570157
6.982
0.2131
HgBrO3
data_[Hg8Br8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.0028] _cell_length_b [4.4969] _cell_length_c [8.5994] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4861] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HgBrO3] _chemical_formula_sum '[Hg8 Br8 O24]' _cell_volume [700.8903] _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 [ Hg Hg0 8 0.0656 0.0206 0.4901 1 Br Br1 8 0.1749 0.4502 0.3421 1 O O2 8 0.0888 0.4239 0.7980 1 O O3 8 0.1738 0.1493 0.4636 1 O O4 8 0.1800 0.2913 0.1720 1 ]
mp-27994
0.0
0.0
BaAgSbS3
data_[Ba8Ag8Sb8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4811] _cell_length_b [8.2066] _cell_length_c [17.4176] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4992] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaAgSbS3] _chemical_formula_sum '[Ba8 Ag8 Sb8 S24]' _cell_volume [1328.0153] _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 [ Ba Ba0 8 0.1729 0.3757 0.6106 1 Ag Ag1 4 0.0000 0.0751 0.7500 1 Ag Ag2 4 0.0000 0.3049 0.2500 1 Sb Sb3 8 0.1692 0.1438 0.0803 1 S S4 8 0.0194 0.0439 0.8946 1 S S5 8 0.1384 0.4432 0.4183 1 S S6 8 0.2347 0.2706 0.2142 1 ]
mp-1190401
18.556
0.5665
Na3AgS2
data_[Na12Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.3883] _cell_length_b [12.5020] _cell_length_c [6.9083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Na3AgS2] _chemical_formula_sum '[Na12 Ag4 S8]' _cell_volume [551.7464] _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 8 0.0000 0.2324 0.2500 1 Na Na1 4 0.0000 0.5000 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 S S3 8 0.2296 0.3686 0.5000 1 ]
mp-9634
1.008
0.0308
Ba(CuS)2
data_[Ba2Cu4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9019] _cell_length_b [3.9019] _cell_length_c [12.6501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(CuS)2] _chemical_formula_sum '[Ba2 Cu4 S4]' _cell_volume [192.5985] _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 Cu Cu1 4 0.0000 0.5000 0.2500 1 S S2 4 0.0000 0.0000 0.3590 1 ]
mp-4255
31.048
0.9478
Si(PbS2)2
data_[Si4Pb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6366] _cell_length_b [6.8332] _cell_length_c [16.8451] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5067] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Si(PbS2)2] _chemical_formula_sum '[Si4 Pb8 S16]' _cell_volume [724.4059] _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 [ Si Si0 4 0.2113 0.7429 0.3981 1 Pb Pb1 4 0.2423 0.2063 0.5211 1 Pb Pb2 4 0.2644 0.1719 0.7895 1 S S3 4 0.0070 0.5103 0.8608 1 S S4 4 0.0162 0.0084 0.8760 1 S S5 4 0.3812 0.7216 0.0276 1 S S6 4 0.4206 0.7165 0.3253 1 ]
mp-504564
4.736
0.1446
KSb(PS3)2
data_[K2Sb2P4S12] 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 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7606] _cell_length_b [7.8777] _cell_length_c [9.9061] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3924] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [KSb(PS3)2] _chemical_formula_sum '[K2 Sb2 P4 S12]' _cell_volume [527.1176] _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 0.3053 0.4457 0.4924 1 Sb Sb1 2 0.1854 0.7369 0.0180 1 P P2 2 0.2043 0.9327 0.3019 1 P P3 2 0.3064 0.1491 0.1714 1 S S4 2 0.0500 0.3591 0.8074 1 S S5 2 0.0931 0.3363 0.1701 1 S S6 2 0.1741 0.0137 0.4884 1 S S7 2 0.3269 0.0353 0.9817 1 S S8 2 0.4081 0.7493 0.2691 1 S S9 2 0.4333 0.7350 0.7528 1 ]
mp-556609
0.401
0.0122
K2PtSe2
data_[K4Pt2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7691] _cell_length_b [7.3832] _cell_length_c [9.7186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2PtSe2] _chemical_formula_sum '[K4 Pt2 Se4]' _cell_volume [270.4465] _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 4 0.0000 0.5000 0.2000 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.2789 0.5000 1 ]
mp-8621
7.928
0.242
K2FeO4
data_[K8Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6381] _cell_length_b [5.7906] _cell_length_c [10.2441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2FeO4] _chemical_formula_sum '[K8 Fe4 O16]' _cell_volume [453.0861] _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 4 0.0143 0.2500 0.6960 1 K K1 4 0.1602 0.7500 0.9121 1 Fe Fe2 4 0.2302 0.7500 0.5781 1 O O3 8 0.1918 0.0186 0.1507 1 O O4 4 0.0160 0.7500 0.5843 1 O O5 4 0.1994 0.2500 0.9259 1 ]
mp-19320
3.027
0.0924
Pb4SeBr6
data_[Pb8Se2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3745] _cell_length_b [16.0462] _cell_length_c [10.1722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Pb4SeBr6] _chemical_formula_sum '[Pb8 Se2 Br12]' _cell_volume [714.0227] _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 [ Pb Pb0 4 0.0000 0.2594 0.2256 1 Pb Pb1 2 0.0000 0.0000 0.9644 1 Pb Pb2 2 0.0000 0.5000 0.0078 1 Se Se3 2 0.0000 0.5000 0.2867 1 Br Br4 4 0.0000 0.1361 0.5360 1 Br Br5 4 0.0000 0.1915 0.9255 1 Br Br6 4 0.0000 0.3776 0.7101 1 ]
mp-655489
5.571
0.1701
In5AgTe8
data_[In5Ag1Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [6.2882] _cell_length_b [6.2882] _cell_length_c [12.7753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [In5AgTe8] _chemical_formula_sum '[In5 Ag1 Te8]' _cell_volume [505.1624] _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 [ In In0 4 0.0000 0.5000 0.2557 1 In In1 1 0.5000 0.5000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Te Te3 4 0.2272 0.7728 0.8862 1 Te Te4 4 0.2689 0.2689 0.6141 1 ]
mp-569813
26.193
0.7996
Cs2Zr7CI18
data_[Cs6Zr21C3I54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.9711] _cell_length_b [10.9711] _cell_length_c [29.7718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cs2Zr7CI18] _chemical_formula_sum '[Cs6 Zr21 C3 I54]' _cell_volume [3103.3973] _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 [ Cs Cs0 6 0.0000 0.0000 0.2246 1 Zr Zr1 18 0.0436 0.8559 0.0439 1 Zr Zr2 3 -0.0000 0.0000 0.5000 1 C C3 3 0.0000 0.0000 0.0000 1 I I4 18 0.0317 0.8018 0.4445 1 I I5 18 0.0458 0.7945 0.6668 1 I I6 18 0.0546 0.8204 0.8892 1 ]
mp-571150
5.844
0.1784
SbS2NCl6
data_[Sb2S4N2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [7.2752] _cell_length_b [8.1901] _cell_length_c [9.8064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SbS2NCl6] _chemical_formula_sum '[Sb2 S4 N2 Cl12]' _cell_volume [584.3086] _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 [ Sb Sb0 2 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.1827 0.5000 1 N N2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2369 0.0000 0.1732 1 Cl Cl4 4 0.0000 0.2936 0.0000 1 ]
mp-555056
5.741
0.1753
YSb(PbO3)2
data_[Y4Sb4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3522] _cell_length_b [5.9369] _cell_length_c [10.3116] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [YSb(PbO3)2] _chemical_formula_sum '[Y4 Sb4 Pb8 O24]' _cell_volume [599.7514] _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 4 0.0000 0.2525 0.2500 1 Sb Sb1 4 0.2500 0.2500 0.0000 1 Pb Pb2 8 0.1325 0.2137 0.6273 1 O O3 8 0.1019 0.2075 0.0871 1 O O4 8 0.1470 0.0367 0.8504 1 O O5 8 0.1557 0.4851 0.3842 1 ]
mp-1105409
0.032
0.001
TeAsRu
data_[Te4As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3923] _cell_length_b [6.3272] _cell_length_c [6.4407] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TeAsRu] _chemical_formula_sum '[Te4 As4 Ru4]' _cell_volume [239.2551] _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 [ Te Te0 4 0.1560 0.1248 0.8667 1 As As1 4 0.3539 0.6436 0.1697 1 Ru Ru2 4 0.2849 0.5089 0.7948 1 ]
mp-1095634
5.975
0.1824
TlMo2Cl7O2
data_[Tl2Mo4Cl14O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2670] _cell_length_b [9.6258] _cell_length_c [10.2815] _cell_angle_alpha [103.5129] _cell_angle_beta [90.4393] _cell_angle_gamma [109.1386] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TlMo2Cl7O2] _chemical_formula_sum '[Tl2 Mo4 Cl14 O4]' _cell_volume [657.8508] _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 2 0.2283 0.7561 0.9351 1 Mo Mo1 2 0.2239 0.1456 0.7901 1 Mo Mo2 2 0.3655 0.6265 0.4042 1 Cl Cl3 2 0.0869 0.3453 0.8437 1 Cl Cl4 2 0.1046 0.3962 0.3445 1 Cl Cl5 2 0.2510 0.1578 0.0225 1 Cl Cl6 2 0.2906 0.1981 0.5622 1 Cl Cl7 2 0.4122 0.5974 0.6266 1 Cl Cl8 2 0.4239 0.5973 0.1692 1 Cl Cl9 2 0.4604 0.0186 0.7679 1 O O10 2 0.0178 0.9957 0.7300 1 O O11 2 0.2504 0.7553 0.4341 1 ]
mp-559041
0.004
0.0001
TcP4
data_[Tc8P32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.2568] _cell_length_b [9.2380] _cell_length_c [10.8461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [TcP4] _chemical_formula_sum '[Tc8 P32]' _cell_volume [626.9164] _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 [ Tc Tc0 8 0.1213 0.1090 0.0757 1 P P1 8 0.0026 0.2075 0.4303 1 P P2 8 0.0601 0.2176 0.7358 1 P P3 8 0.1899 0.5537 0.7388 1 P P4 8 0.2420 0.5433 0.4187 1 ]
mp-28026
25.015
0.7636
Li2Te
data_[Li8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5137] _cell_length_b [6.5137] _cell_length_c [6.5137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2Te] _chemical_formula_sum '[Li8 Te4]' _cell_volume [276.3714] _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 Te Te1 4 0.0000 0.0000 0.0000 1 ]
mp-2530
0.114
0.0035
TiMnO3
data_[Ti6Mn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.1765] _cell_length_b [5.1765] _cell_length_c [13.7840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [TiMnO3] _chemical_formula_sum '[Ti6 Mn6 O18]' _cell_volume [319.8745] _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 [ Ti Ti0 6 0.0000 0.0000 0.5000 1 Mn Mn1 6 0.0000 0.0000 0.2206 1 O O2 18 0.0096 0.3862 0.2710 1 ]
mp-19376
4.182
0.1277
Cd2GaAgS4
data_[Cd4Ga2Ag2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.2511] _cell_length_b [7.0109] _cell_length_c [6.7008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Cd2GaAgS4] _chemical_formula_sum '[Cd4 Ga2 Ag2 S8]' _cell_volume [387.6233] _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 4 0.2474 0.8249 0.9875 1 Ga Ga1 2 0.0000 0.3230 0.9910 1 Ag Ag2 2 0.0000 0.6588 0.4904 1 S S3 4 0.2333 0.1754 0.1036 1 S S4 2 0.0000 0.3216 0.6462 1 S S5 2 0.0000 0.6342 0.1060 1 ]
mp-6356
15.989
0.4881
BaV2O6
data_[Ba6V12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [8.5146] _cell_length_b [12.6927] _cell_length_c [7.9618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [21] _chemical_formula_structural [BaV2O6] _chemical_formula_sum '[Ba6 V12 O36]' _cell_volume [860.4604] _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 [ Ba Ba0 4 0.0000 0.1631 0.0000 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 V V2 8 0.1757 0.4266 0.7600 1 V V3 4 0.2500 0.2500 0.4352 1 O O4 8 0.0932 0.2251 0.3184 1 O O5 8 0.1670 0.0016 0.1998 1 O O6 8 0.1679 0.3399 0.9133 1 O O7 8 0.2242 0.3668 0.5620 1 O O8 4 0.0000 0.5000 0.2550 1 ]
mp-18929
0.002
0.0001
TiO2
data_[Ti4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.5453] _cell_length_b [5.5196] _cell_length_c [4.9092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti4 O8]' _cell_volume [123.1649] _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 0.0000 0.1730 0.7500 1 O O1 8 0.2285 0.1183 0.4186 1 ]
mp-1439
0.086
0.0026
Cu3TeS3Cl
data_[Cu9Te3S9Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.4104] _cell_length_b [7.4104] _cell_length_c [10.2814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cu3TeS3Cl] _chemical_formula_sum '[Cu9 Te3 S9 Cl3]' _cell_volume [488.9512] _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 [ Cu Cu0 9 0.0499 0.5249 0.7542 1 Te Te1 3 0.0000 0.0000 0.7476 1 S S2 9 0.1668 0.3336 0.8618 1 Cl Cl3 3 0.0000 0.0000 0.4319 1 ]
mp-557510
25.431
0.7763
Na2Cu2Si4O11
data_[Na2Cu2Si4O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2462] _cell_length_b [6.3643] _cell_length_c [8.3612] _cell_angle_alpha [96.6865] _cell_angle_beta [96.7653] _cell_angle_gamma [100.8026] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na2Cu2Si4O11] _chemical_formula_sum '[Na2 Cu2 Si4 O11]' _cell_volume [269.5537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.1315 0.6478 0.8048 1 Si Si1 2 0.0154 0.1347 0.6791 1 Cu Cu2 2 0.2966 0.1114 0.0713 1 Si Si3 2 0.4060 0.6561 0.1896 1 O O4 2 0.0028 0.9770 0.8166 1 O O5 2 0.2214 0.7278 0.3273 1 O O6 2 0.2772 0.4123 0.1099 1 O O7 2 0.2915 0.3216 0.7151 1 O O8 2 0.4048 0.8263 0.0541 1 O O9 1 0.0000 0.0000 0.5000 1 ]
mp-559415
2.916
0.089
KNbSe2
data_[K2Nb2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6370] _cell_length_b [3.6370] _cell_length_c [16.3684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KNbSe2] _chemical_formula_sum '[K2 Nb2 Se4]' _cell_volume [187.5132] _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 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.0000 0.2500 1 Se Se2 4 0.3333 0.6667 0.1504 1 ]
mp-7940
20.795
0.6348
Ga2BiS4
data_[Ga8Bi4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nnc] _cell_length_a [7.5829] _cell_length_b [7.5829] _cell_length_c [12.1193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [126] _chemical_formula_structural [Ga2BiS4] _chemical_formula_sum '[Ga8 Bi4 S16]' _cell_volume [696.8595] _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 [ Ga Ga0 4 0.0000 0.5000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.1301 1 S S3 16 0.1602 0.3392 0.1248 1 ]
mp-556712
1.691
0.0516
Cs2PdCl4
data_[Cs8Pd4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.6368] _cell_length_b [10.6335] _cell_length_c [9.3262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2PdCl4] _chemical_formula_sum '[Cs8 Pd4 Cl16]' _cell_volume [1054.8593] _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 0.2455 0.2511 0.7500 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.0000 0.2183 0.0060 1 Cl Cl3 8 0.2183 0.0000 0.0000 1 ]
mp-30314
0.269
0.0082
Ba2YInTe5
data_[Ba8Y4In4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.7536] _cell_length_b [20.3175] _cell_length_c [14.1328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2YInTe5] _chemical_formula_sum '[Ba8 Y4 In4 Te20]' _cell_volume [1364.9617] _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 4 0.0000 0.1186 0.3187 1 Ba Ba1 4 0.0000 0.1299 0.6839 1 Y Y2 4 0.0000 0.2095 0.9808 1 In In3 4 0.0000 0.4438 0.5644 1 Te Te4 4 0.0000 0.0519 0.9472 1 Te Te5 4 0.0000 0.2936 0.3408 1 Te Te6 4 0.0000 0.3094 0.6334 1 Te Te7 4 0.0000 0.3562 0.9983 1 Te Te8 4 0.0000 0.4943 0.2400 1 ]
mp-1106096
27.061
0.8261
Rb3InS3
data_[Rb12In4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0088] _cell_length_b [13.6650] _cell_length_c [7.9328] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4529] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3InS3] _chemical_formula_sum '[Rb12 In4 S12]' _cell_volume [957.1315] _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 4 0.0000 0.2542 0.0000 1 Rb Rb1 4 0.0000 0.3211 0.5000 1 Rb Rb2 4 0.1122 0.0000 0.3550 1 In In3 4 0.1759 0.5000 0.1478 1 S S4 8 0.1987 0.1472 0.7245 1 S S5 4 0.1004 0.5000 0.8224 1 ]
mp-22303
1.806
0.0551
Ti4Mn(PO4)6
data_[Ti12Mn3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.5656] _cell_length_b [8.5656] _cell_length_c [20.9248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ti4Mn(PO4)6] _chemical_formula_sum '[Ti12 Mn3 P18 O72]' _cell_volume [1329.5691] _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 0.1463 1 Ti Ti1 6 0.0000 0.0000 0.3664 1 Mn Mn2 3 0.0000 0.0000 0.0000 1 P P3 18 0.0066 0.2906 0.7468 1 O O4 18 0.0090 0.1909 0.8077 1 O O5 18 0.0201 0.1955 0.6882 1 O O6 18 0.0209 0.8377 0.9206 1 O O7 18 0.0315 0.2002 0.4163 1 ]
mp-19383
0.028
0.0009
Tl6Si2O7
data_[Tl12Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.7074] _cell_length_b [9.7074] _cell_length_c [7.9314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tl6Si2O7] _chemical_formula_sum '[Tl12 Si4 O14]' _cell_volume [647.2689] _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 6 0.0357 0.3506 0.8687 1 Tl Tl1 6 0.0504 0.3577 0.3795 1 Si Si2 2 0.3333 0.6667 0.6672 1 Si Si3 2 0.3333 0.6667 0.0846 1 O O4 6 0.1485 0.5528 0.6119 1 O O5 6 0.1490 0.5512 0.1407 1 O O6 2 0.3333 0.6667 0.8761 1 ]
mp-27228
8.617
0.2631
Cs3SbSe4
data_[Cs12Sb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3117] _cell_length_b [12.0994] _cell_length_c [10.6175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cs3SbSe4] _chemical_formula_sum '[Cs12 Sb4 Se16]' _cell_volume [1324.6951] _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 0.0530 0.0418 0.1978 1 Cs Cs1 4 0.1473 0.7500 0.4143 1 Sb Sb2 4 0.2286 0.7500 0.9771 1 Se Se3 8 0.1509 0.0793 0.5346 1 Se Se4 4 0.0109 0.7500 0.0813 1 Se Se5 4 0.1950 0.7500 0.7450 1 ]
mp-17811
12.827
0.3916
Cs2TeCl6
data_[Cs8Te4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5585] _cell_length_b [10.5585] _cell_length_c [10.5585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2TeCl6] _chemical_formula_sum '[Cs8 Te4 Cl24]' _cell_volume [1177.0768] _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 Te Te1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2421 1 ]
mp-23465
0.319
0.0097
NbBr3O
data_[Nb4Br12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [11.8754] _cell_length_b [11.8754] _cell_length_c [3.9384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [NbBr3O] _chemical_formula_sum '[Nb4 Br12 O4]' _cell_volume [555.4137] _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 [ Nb Nb0 4 0.1240 0.3760 0.2022 1 Br Br1 8 0.1029 0.1715 0.2529 1 Br Br2 4 0.1034 0.6034 0.2605 1 O O3 4 0.1145 0.3855 0.7442 1 ]
mp-606393
4.283
0.1307
K2GaP2
data_[K16Ga8P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6757] _cell_length_b [13.9810] _cell_length_c [10.9404] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5071] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2GaP2] _chemical_formula_sum '[K16 Ga8 P16]' _cell_volume [1166.1299] _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 [ K K0 4 0.0126 0.1282 0.0381 1 K K1 4 0.2137 0.1132 0.5268 1 K K2 4 0.4240 0.6329 0.1003 1 K K3 4 0.4883 0.1169 0.9328 1 Ga Ga4 4 0.0065 0.0584 0.7423 1 Ga Ga5 4 0.1445 0.7166 0.2534 1 P P6 4 0.1083 0.2135 0.7746 1 P P7 4 0.2058 0.5555 0.2561 1 P P8 4 0.2658 0.5366 0.7785 1 P P9 4 0.3650 0.6824 0.7812 1 ]
mp-15417
20.92
0.6386
Bi3NF6
data_[Bi12N4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.8252] _cell_length_b [5.8074] _cell_length_c [18.8248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Bi3NF6] _chemical_formula_sum '[Bi12 N4 F24]' _cell_volume [636.8270] _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 [ Bi Bi0 8 0.2967 0.5126 0.0684 1 Bi Bi1 4 0.2185 0.5257 0.7500 1 N N2 4 0.4834 0.2500 0.0000 1 F F3 8 0.0376 0.2361 0.6785 1 F F4 8 0.3753 0.5564 0.6288 1 F F5 4 0.0116 0.7500 0.0000 1 F F6 4 0.4070 0.6307 0.2500 1 ]
mp-28946
0.058
0.0018
Rb2PbO2
data_[Rb8Pb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5729] _cell_length_b [7.8045] _cell_length_c [10.4155] _cell_angle_alpha [84.8883] _cell_angle_beta [70.3778] _cell_angle_gamma [61.0769] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb2PbO2] _chemical_formula_sum '[Rb8 Pb4 O8]' _cell_volume [505.5012] _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 2 0.0648 0.4510 0.1728 1 Rb Rb1 2 0.0720 0.9357 0.1798 1 Rb Rb2 2 0.2405 0.2635 0.4939 1 Rb Rb3 2 0.3936 0.5699 0.8623 1 Pb Pb4 2 0.3040 0.7080 0.4725 1 Pb Pb5 2 0.4024 0.0588 0.8718 1 O O6 2 0.0692 0.2131 0.9801 1 O O7 2 0.1970 0.5956 0.3533 1 O O8 2 0.3417 0.4850 0.6255 1 O O9 2 0.4964 0.8073 0.0065 1 ]
mp-504598
6.37
0.1945
Cs2Se5
data_[Cs8Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.2081] _cell_length_b [7.5494] _cell_length_c [19.0595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Cs2Se5] _chemical_formula_sum '[Cs8 Se20]' _cell_volume [1037.1543] _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 4 0.0805 0.2500 0.8390 1 Cs Cs1 4 0.1194 0.0820 0.4869 1 Se Se2 4 0.0443 0.8723 0.1978 1 Se Se3 4 0.0555 0.7462 0.8421 1 Se Se4 4 0.0677 0.1242 0.1237 1 Se Se5 4 0.0997 0.5776 0.4792 1 Se Se6 4 0.2494 0.6536 0.1508 1 ]
mp-541055
26.574
0.8112
TaCu3Te4
data_[Ta1Cu3Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.9598] _cell_length_b [5.9598] _cell_length_c [5.9598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [TaCu3Te4] _chemical_formula_sum '[Ta1 Cu3 Te4]' _cell_volume [211.6888] _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 [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 Te Te2 4 0.2565 0.7435 0.7435 1 ]
mp-9295
13.609
0.4154
Mn(Ni3O4)2
data_[Mn4Ni24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3331] _cell_length_b [8.3331] _cell_length_c [8.3331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn(Ni3O4)2] _chemical_formula_sum '[Mn4 Ni24 O32]' _cell_volume [578.6568] _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 [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Ni Ni1 24 0.0000 0.2500 0.2500 1 O O2 24 0.0000 0.0000 0.2282 1 O O3 8 0.2500 0.2500 0.2500 1 ]
mp-19442
6.061
0.185
Ag4TeO5
data_[Ag32Te8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.0048] _cell_length_b [6.2538] _cell_length_c [11.3218] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag4TeO5] _chemical_formula_sum '[Ag32 Te8 O40]' _cell_volume [1094.3047] _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 [ Ag Ag0 8 0.0630 0.2310 0.5284 1 Ag Ag1 8 0.0914 0.3658 0.2546 1 Ag Ag2 8 0.2017 0.0991 0.7304 1 Ag Ag3 4 0.0000 0.0829 0.7500 1 Ag Ag4 4 0.2500 0.2500 0.5000 1 Te Te5 8 0.1499 0.2769 0.9947 1 O O6 8 0.0583 0.4367 0.8928 1 O O7 8 0.0877 0.1509 0.1002 1 O O8 8 0.1237 0.0335 0.8886 1 O O9 8 0.1815 0.4816 0.6028 1 O O10 8 0.2397 0.3695 0.9067 1 ]
mp-554357
22.546
0.6883
SrSnO3
data_[Sr4Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.6757] _cell_length_b [5.6757] _cell_length_c [8.2518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [SrSnO3] _chemical_formula_sum '[Sr4 Sn4 O12]' _cell_volume [265.8218] _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 [ Sr Sr0 4 0.0000 0.5000 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1968 0.3032 0.5000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
mp-12867
1.211
0.037
Ba2HgS3
data_[Ba8Hg4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0236] _cell_length_b [4.3930] _cell_length_c [17.4697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2HgS3] _chemical_formula_sum '[Ba8 Hg4 S12]' _cell_volume [692.5061] _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 4 0.0782 0.7500 0.2845 1 Ba Ba1 4 0.2404 0.7500 0.5397 1 Hg Hg2 4 0.1239 0.7500 0.8670 1 S S3 4 0.0150 0.7500 0.0962 1 S S4 4 0.1178 0.2500 0.4277 1 S S5 4 0.1858 0.7500 0.7227 1 ]
mp-18008
15.261
0.4659
Ba5Ru2Br2O9
data_[Ba10Ru4Br4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9366] _cell_length_b [5.9366] _cell_length_c [25.9282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba5Ru2Br2O9] _chemical_formula_sum '[Ba10 Ru4 Br4 O18]' _cell_volume [791.3739] _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 4 0.3333 0.6667 0.1735 1 Ba Ba1 4 0.3333 0.6667 0.9137 1 Ba Ba2 2 0.3333 0.6667 0.7500 1 Ru Ru3 4 0.0000 0.0000 0.1949 1 Br Br4 4 0.3333 0.6667 0.4540 1 O O5 12 0.1598 0.3197 0.6579 1 O O6 6 0.1509 0.3019 0.2500 1 ]
mp-558725
0.646
0.0197
Cu2SnHgSe4
data_[Cu4Sn2Hg2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.9296] _cell_length_b [5.9296] _cell_length_c [11.6164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cu2SnHgSe4] _chemical_formula_sum '[Cu4 Sn2 Hg2 Se8]' _cell_volume [408.4335] _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 [ Cu Cu0 4 0.0000 0.5000 0.2500 1 Sn Sn1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2427 0.2427 0.6426 1 ]
mp-16566
0.048
0.0015
Rb2WS4
data_[Rb8W4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.7758] _cell_length_b [7.0911] _cell_length_c [12.5886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2WS4] _chemical_formula_sum '[Rb8 W4 S16]' _cell_volume [872.6502] _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 4 0.0401 0.7500 0.6685 1 Rb Rb1 4 0.1559 0.2500 0.8929 1 W W2 4 0.2462 0.2500 0.5717 1 S S3 8 0.1587 0.0001 0.1417 1 S S4 4 0.0251 0.2500 0.6055 1 S S5 4 0.2155 0.7500 0.8999 1 ]
mp-17048
7.091
0.2165
Sr2ZnMoO6
data_[Sr8Zn4Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0465] _cell_length_b [8.0465] _cell_length_c [8.0465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2ZnMoO6] _chemical_formula_sum '[Sr8 Zn4 Mo4 O24]' _cell_volume [520.9769] _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 [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2410 1 ]
mp-18829
0.392
0.012
Ga2PdI8
data_[Ga4Pd2I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9219] _cell_length_b [8.8929] _cell_length_c [7.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga2PdI8] _chemical_formula_sum '[Ga4 Pd2 I16]' _cell_volume [943.8459] _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 4 0.2106 0.0000 0.3399 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 I I2 8 0.1149 0.2092 0.1489 1 I I3 4 0.1124 0.5000 0.6920 1 I I4 4 0.1673 0.0000 0.6510 1 ]
mp-30946
14.384
0.4391
Sr5(InSb3)2
data_[Sr10In4Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [12.8087] _cell_length_b [14.8901] _cell_length_c [4.7111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sr5(InSb3)2] _chemical_formula_sum '[Sr10 In4 Sb12]' _cell_volume [898.5213] _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 0.0882 0.7501 0.5000 1 Sr Sr1 4 0.1736 0.0171 0.5000 1 Sr Sr2 2 0.0000 0.5000 0.5000 1 In In3 4 0.1701 0.2134 0.0000 1 Sb Sb4 4 0.0235 0.9054 0.0000 1 Sb Sb5 4 0.1543 0.5953 0.0000 1 Sb Sb6 4 0.1631 0.3237 0.5000 1 ]
mp-649033
18.272
0.5578
K2AgF4
data_[K4Ag2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.7382] _cell_length_b [10.1462] _cell_length_c [6.3786] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3687] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2AgF4] _chemical_formula_sum '[K4 Ag2 F8]' _cell_volume [241.8611] _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 4 0.4795 0.1820 0.5845 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0172 0.6904 0.6246 1 F F3 4 0.4050 0.0531 0.2219 1 ]
mp-1104293
0.143
0.0044
AgSbO3
data_[Ag16Sb16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.2814] _cell_length_b [10.2814] _cell_length_c [10.2814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [AgSbO3] _chemical_formula_sum '[Ag16 Sb16 O48]' _cell_volume [1086.8323] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 16 0.1250 0.1250 0.6250 1 Sb Sb1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.1996 1 ]
mp-540872
6.019
0.1837
MgTi2O5
data_[Mg4Ti8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7407] _cell_length_b [9.7347] _cell_length_c [10.0007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgTi2O5] _chemical_formula_sum '[Mg4 Ti8 O20]' _cell_volume [364.1709] _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 0.1964 0.7500 1 Ti Ti1 8 0.0000 0.1333 0.0667 1 O O2 8 0.0000 0.0469 0.6132 1 O O3 8 0.0000 0.3134 0.5621 1 O O4 4 0.0000 0.2168 0.2500 1 ]
mp-28232
0.0
0.0
P4S3
data_[P16S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1108] _cell_length_b [9.9330] _cell_length_c [6.8276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [P4S3] _chemical_formula_sum '[P16 S12]' _cell_volume [753.5182] _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 [ P P0 8 0.0776 0.1372 0.2432 1 P P1 4 0.0628 0.7500 0.5898 1 P P2 4 0.1913 0.2500 0.6549 1 S S3 8 0.2059 0.0883 0.4564 1 S S4 4 0.0039 0.2500 0.6972 1 ]
mp-1469
0.06
0.0018
CsSnPS4
data_[Cs4Sn4P4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [18.4575] _cell_length_b [6.9218] _cell_length_c [6.3253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsSnPS4] _chemical_formula_sum '[Cs4 Sn4 P4 S16]' _cell_volume [808.1199] _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 4 0.2009 0.7500 0.9274 1 Sn Sn1 4 0.0214 0.2500 0.7157 1 P P2 4 0.0948 0.2500 0.2192 1 S S3 8 0.1181 0.0093 0.3936 1 S S4 4 0.0147 0.7500 0.8512 1 S S5 4 0.1506 0.2500 0.9367 1 ]
mp-1193634
5.193
0.1585
Na4SnTe4
data_[Na16Sn4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.6548] _cell_length_b [8.8189] _cell_length_c [15.3382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Na4SnTe4] _chemical_formula_sum '[Na16 Sn4 Te16]' _cell_volume [1170.7008] _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 0.0131 0.4553 0.9119 1 Na Na1 4 0.1180 0.8596 0.1282 1 Na Na2 4 0.1256 0.7367 0.3657 1 Na Na3 4 0.1676 0.8705 0.8677 1 Sn Sn4 4 0.2219 0.5662 0.6263 1 Te Te5 4 0.0144 0.1536 0.7634 1 Te Te6 4 0.0161 0.5420 0.2097 1 Te Te7 4 0.1456 0.3346 0.5120 1 Te Te8 4 0.1859 0.1836 0.0309 1 ]
mp-28108
22.635
0.691
HgP2PdO7
data_[Hg4P8Pd4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.4244] _cell_length_b [4.9736] _cell_length_c [8.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8846] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HgP2PdO7] _chemical_formula_sum '[Hg4 P8 Pd4 O28]' _cell_volume [631.6042] _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 [ Hg Hg0 4 0.2500 0.2500 0.5000 1 P P1 8 0.1008 0.3666 0.7745 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 O O3 8 0.1043 0.2270 0.6218 1 O O4 8 0.1067 0.1789 0.9117 1 O O5 8 0.1784 0.4187 0.2951 1 O O6 4 0.0000 0.4764 0.2500 1 ]
mp-1190352
1.05
0.0321
CoH4(BrO)2
data_[Co2H8Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9729] _cell_length_b [8.7476] _cell_length_c [3.8112] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CoH4(BrO)2] _chemical_formula_sum '[Co2 H8 Br4 O4]' _cell_volume [260.6691] _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 H H1 8 0.0873 0.2983 0.1444 1 Br Br2 4 0.2372 0.0000 0.5913 1 O O3 4 0.0000 0.2321 0.0000 1 ]
mp-24410
9.096
0.2777
SbPbClO2
data_[Sb4Pb4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6292] _cell_length_b [12.3366] _cell_length_c [5.4505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SbPbClO2] _chemical_formula_sum '[Sb4 Pb4 Cl4 O8]' _cell_volume [378.5085] _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 [ Sb Sb0 4 0.0000 0.0787 0.2500 1 Pb Pb1 4 0.0000 0.3816 0.2500 1 Cl Cl2 4 0.0000 0.2559 0.7500 1 O O3 8 0.2257 0.0000 0.0000 1 ]
mp-23138
5.297
0.1617
AgBi(WO4)2
data_[Ag4Bi4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3101] _cell_length_b [11.1757] _cell_length_c [7.3932] _cell_angle_alpha [90.0000] _cell_angle_beta [127.5668] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AgBi(WO4)2] _chemical_formula_sum '[Ag4 Bi4 W8 O32]' _cell_volume [675.2233] _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 [ Ag Ag0 4 0.1880 0.5000 0.5128 1 Bi Bi1 4 0.0000 0.2838 0.0000 1 W W2 4 0.0000 0.1577 0.5000 1 W W3 4 0.2164 0.0000 0.9736 1 O O4 8 0.0527 0.2582 0.3598 1 O O5 8 0.1721 0.1249 0.0931 1 O O6 8 0.2241 0.1227 0.7642 1 O O7 4 0.0215 0.0000 0.3434 1 O O8 4 0.0590 0.5000 0.8458 1 ]
mp-1192345
0.0
0.0
KZrCuS3
data_[K4Zr4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7534] _cell_length_b [14.1091] _cell_length_c [9.8071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KZrCuS3] _chemical_formula_sum '[K4 Zr4 Cu4 S12]' _cell_volume [519.3540] _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 4 0.0000 0.2550 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.4665 0.2500 1 S S3 8 0.0000 0.3791 0.0549 1 S S4 4 0.0000 0.0636 0.2500 1 ]
mp-9317
28.772
0.8783
OsO2F3
data_[Os4O8F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.6933] _cell_length_b [5.2378] _cell_length_c [12.6546] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [OsO2F3] _chemical_formula_sum '[Os4 O8 F12]' _cell_volume [370.4786] _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 2 0.1832 0.0337 0.6633 1 Os Os1 2 0.8200 0.4840 0.9511 1 O O2 2 0.2431 0.1382 0.2801 1 O O3 2 0.3139 0.3223 0.6994 1 O O4 2 0.3690 0.0974 0.0863 1 O O5 2 0.5975 0.3992 0.5070 1 F F6 2 0.0251 0.2035 0.5026 1 F F7 2 0.1117 0.3731 0.9161 1 F F8 2 0.6715 0.1813 0.8894 1 F F9 2 0.7468 0.3619 0.3136 1 F F10 2 0.8660 0.1279 0.6743 1 F F11 2 0.9515 0.2921 0.0904 1 ]
mp-557705
16.894
0.5157
AsI5F6
data_[As4I20F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5434] _cell_length_b [18.2533] _cell_length_c [8.4549] _cell_angle_alpha [90.0000] _cell_angle_beta [128.0322] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AsI5F6] _chemical_formula_sum '[As4 I20 F24]' _cell_volume [1281.6652] _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 [ As As0 4 0.0000 0.3416 0.7500 1 I I1 8 0.0806 0.1396 0.5545 1 I I2 8 0.2391 0.0236 0.5594 1 I I3 4 0.2500 0.2500 0.5000 1 F F4 8 0.0642 0.2741 0.9319 1 F F5 8 0.0672 0.4103 0.9320 1 F F6 8 0.1883 0.3427 0.8055 1 ]
mp-31020
13.131
0.4008
Hg4AsI5
data_[Hg32As8I40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.3895] _cell_length_b [12.5102] _cell_length_c [20.5506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Hg4AsI5] _chemical_formula_sum '[Hg32 As8 I40]' _cell_volume [3185.2315] _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 [ Hg Hg0 16 0.1614 0.3957 0.6722 1 Hg Hg1 8 0.0000 0.0531 0.6707 1 Hg Hg2 8 0.0000 0.2345 0.8291 1 As As3 8 0.0000 0.1060 0.2505 1 I I4 16 0.1798 0.1110 0.4174 1 I I5 8 0.0000 0.0727 0.9163 1 I I6 8 0.0000 0.2127 0.5825 1 I I7 8 0.2500 0.1402 0.7500 1 ]
mp-567798
17.785
0.5429
SrCu(SeO3)2
data_[Sr4Cu4Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.1631] _cell_length_b [5.2276] _cell_length_c [15.0978] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0032] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SrCu(SeO3)2] _chemical_formula_sum '[Sr4 Cu4 Se8 O24]' _cell_volume [644.1831] _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 [ Sr Sr0 4 0.0000 0.0597 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.1430 0.4998 0.0936 1 O O3 8 0.0265 0.2919 0.4182 1 O O4 8 0.0443 0.2047 0.6057 1 O O5 8 0.1970 0.4388 0.2005 1 ]
mp-9640
1.248
0.0381
BaV3O8
data_[Ba2V6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4434] _cell_length_b [5.5430] _cell_length_c [8.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1206] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaV3O8] _chemical_formula_sum '[Ba2 V6 O16]' _cell_volume [325.1196] _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 0.2848 0.2500 0.5968 1 V V1 2 0.0842 0.7500 0.8188 1 V V2 2 0.2058 0.7500 0.2808 1 V V3 2 0.4284 0.2500 0.1360 1 O O4 4 0.0245 0.0021 0.2997 1 O O5 4 0.3661 0.5033 0.2268 1 O O6 2 0.0677 0.7500 0.0143 1 O O7 2 0.3190 0.7500 0.8134 1 O O8 2 0.3268 0.7500 0.4854 1 O O9 2 0.3292 0.2500 0.9300 1 ]
mp-29037
4.605
0.1406
VCuO3
data_[V6Cu6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0003] _cell_length_b [5.0003] _cell_length_c [14.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [VCuO3] _chemical_formula_sum '[V6 Cu6 O18]' _cell_volume [308.8050] _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 [ V V0 6 0.0000 0.0000 0.3528 1 Cu Cu1 6 0.0000 0.0000 0.1404 1 O O2 18 0.0097 0.6395 0.9239 1 ]
mp-504580
30.057
0.9175
Cd(AgI2)2
data_[Cd2Ag4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.4869] _cell_length_b [6.4869] _cell_length_c [12.7161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cd(AgI2)2] _chemical_formula_sum '[Cd2 Ag4 I8]' _cell_volume [535.0835] _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 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 I I2 8 0.2390 0.2390 0.3821 1 ]
mp-1025377
5.522
0.1686
CaTa2Bi2O9
data_[Ca4Ta8Bi8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [25.3549] _cell_length_b [5.4940] _cell_length_c [5.5564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [CaTa2Bi2O9] _chemical_formula_sum '[Ca4 Ta8 Bi8 O36]' _cell_volume [774.0076] _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 [ Ca Ca0 4 0.0000 0.2446 0.0007 1 Ta Ta1 8 0.0811 0.2521 0.4657 1 Bi Bi2 8 0.1992 0.2178 0.0428 1 O O3 8 0.0612 0.0360 0.7320 1 O O4 8 0.0859 0.4528 0.1553 1 O O5 8 0.1536 0.1677 0.4482 1 O O6 8 0.2495 0.4872 0.2671 1 O O7 4 0.0000 0.3278 0.4273 1 ]
mp-556697
0.0
0.0
Tl3AgI5
data_[Tl12Ag4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [10.8094] _cell_length_b [10.8094] _cell_length_c [13.5127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [190] _chemical_formula_structural [Tl3AgI5] _chemical_formula_sum '[Tl12 Ag4 I20]' _cell_volume [1367.3469] _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 [ Tl Tl0 6 0.0000 0.3629 0.0000 1 Tl Tl1 6 0.0344 0.6492 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.1198 1 I I3 6 0.0000 0.7550 0.0000 1 I I4 6 0.0063 0.2437 0.7500 1 I I5 4 0.3333 0.6667 0.3980 1 I I6 4 0.3333 0.6667 0.8576 1 ]
mp-28043
20.013
0.6109
AgRhO2
data_[Ag3Rh3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1184] _cell_length_b [3.1184] _cell_length_c [18.9994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AgRhO2] _chemical_formula_sum '[Ag3 Rh3 O6]' _cell_volume [160.0086] _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 [ Ag Ag0 3 0.0000 0.0000 0.0000 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.1130 1 ]
mp-1018033
15.458
0.4719
Na2Zn(GeS3)2
data_[Na8Zn4Ge8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [7.4102] _cell_length_b [12.5514] _cell_length_c [11.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Na2Zn(GeS3)2] _chemical_formula_sum '[Na8 Zn4 Ge8 S24]' _cell_volume [1064.7718] _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 0.3420 0.0100 0.3871 1 Na Na1 4 0.4481 0.3001 0.0195 1 Zn Zn2 4 0.0076 0.2560 0.1834 1 Ge Ge3 4 0.2125 0.4766 0.6565 1 Ge Ge4 4 0.3842 0.3583 0.4067 1 S S5 4 0.1363 0.1681 0.0364 1 S S6 4 0.2007 0.2193 0.3650 1 S S7 4 0.2139 0.3083 0.7055 1 S S8 4 0.2337 0.4977 0.9653 1 S S9 4 0.4508 0.0587 0.6644 1 S S10 4 0.4692 0.4307 0.2454 1 ]
mp-1190399
1.92
0.0586
NaY3SiS7
data_[Na2Y6Si2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.9851] _cell_length_b [9.9851] _cell_length_c [5.7561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [NaY3SiS7] _chemical_formula_sum '[Na2 Y6 Si2 S14]' _cell_volume [497.0108] _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 0.0000 0.0000 0.0379 1 Y Y1 6 0.1311 0.7689 0.7538 1 Si Si2 2 0.3333 0.6667 0.1661 1 S S3 6 0.0973 0.8347 0.2908 1 S S4 6 0.1087 0.5226 0.0150 1 S S5 2 0.3333 0.6667 0.5347 1 ]
mp-7220
1.697
0.0518
Cs2Pd3Se4
data_[Cs8Pd12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.5641] _cell_length_b [11.1648] _cell_length_c [14.5573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Cs2Pd3Se4] _chemical_formula_sum '[Cs8 Pd12 Se16]' _cell_volume [1066.8467] _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 0.0000 0.0000 0.3462 1 Pd Pd1 8 0.2500 0.2500 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Se Se3 16 0.0000 0.1678 0.1109 1 ]
mp-11694
20.613
0.6293
CrClO
data_[Cr2Cl2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.1901] _cell_length_b [3.8666] _cell_length_c [7.9525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CrClO] _chemical_formula_sum '[Cr2 Cl2 O2]' _cell_volume [98.0906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.1060 1 Cl Cl1 2 0.0000 0.5000 0.6814 1 O O2 2 0.0000 0.5000 0.0522 1 ]
mp-22946
0.993
0.0303
Cr2HgO7
data_[Cr6Hg3O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [7.1676] _cell_length_b [7.1676] _cell_length_c [9.5568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [145] _chemical_formula_structural [Cr2HgO7] _chemical_formula_sum '[Cr6 Hg3 O21]' _cell_volume [425.1939] _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 [ Cr Cr0 3 0.0892 0.4053 0.9913 1 Cr Cr1 3 0.4315 0.0775 0.9989 1 Hg Hg2 3 0.2540 0.0290 0.6640 1 O O3 3 0.0623 0.6105 0.0179 1 O O4 3 0.0689 0.6063 0.6386 1 O O5 3 0.1445 0.6597 0.3210 1 O O6 3 0.2404 0.0302 0.8787 1 O O7 3 0.2468 0.0313 0.4490 1 O O8 3 0.3117 0.0281 0.1644 1 O O9 3 0.6194 0.3235 0.9911 1 ]
mp-559125
2.485
0.0759
SnO2
data_[Sn2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7648] _cell_length_b [4.7648] _cell_length_c [3.2075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [SnO2] _chemical_formula_sum '[Sn2 O4]' _cell_volume [72.8214] _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 [ Sn Sn0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1940 0.8060 0.5000 1 ]
mp-856
2.347
0.0716
K3GaO3
data_[K12Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1178] _cell_length_b [11.0503] _cell_length_c [6.4638] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3GaO3] _chemical_formula_sum '[K12 Ga4 O12]' _cell_volume [497.4799] _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 4 0.0000 0.1922 0.5000 1 K K1 4 0.0000 0.2589 0.0000 1 K K2 4 0.1269 0.5000 0.3526 1 Ga Ga3 4 0.1710 0.0000 0.1473 1 O O4 8 0.2072 0.3628 0.7334 1 O O5 4 0.0981 0.0000 0.8429 1 ]
mp-13743
0.0
0.0
Bi2SO2
data_[Bi4S2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [3.8773] _cell_length_b [11.9637] _cell_length_c [3.8426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Bi2SO2] _chemical_formula_sum '[Bi4 S2 O4]' _cell_volume [178.2459] _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 [ Bi Bi0 4 0.0807 0.3561 0.0000 1 S S1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0590 0.2491 0.5000 1 ]
mp-27891
15.581
0.4756
Na2VOF4
data_[Na16V8O8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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/c] _cell_length_a [12.8796] _cell_length_b [10.4591] _cell_length_c [6.8519] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7290] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na2VOF4] _chemical_formula_sum '[Na16 V8 O8 F32]' _cell_volume [883.9566] _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 8 0.1029 0.1031 0.1251 1 Na Na1 8 0.1654 0.4033 0.0332 1 V V2 8 0.1353 0.2639 0.5828 1 O O3 8 0.0145 0.3304 0.5118 1 F F4 8 0.0909 0.0939 0.4621 1 F F5 8 0.1532 0.1894 0.8492 1 F F6 8 0.1899 0.3016 0.3443 1 F F7 8 0.2119 0.4157 0.7274 1 ]
mp-554228
0.0
0.0
SbTeI
data_[Sb4Te4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3392] _cell_length_b [4.2970] _cell_length_c [9.6197] _cell_angle_alpha [90.0000] _cell_angle_beta [130.0089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SbTeI] _chemical_formula_sum '[Sb4 Te4 I4]' _cell_volume [453.9894] _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 [ Sb Sb0 4 0.1318 0.0000 0.7589 1 Te Te1 4 0.1802 0.0000 0.0953 1 I I2 4 0.0747 0.5000 0.3622 1 ]
mp-28051
19.06
0.5818
WN2
data_[W2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9226] _cell_length_b [2.9226] _cell_length_c [7.7614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [WN2] _chemical_formula_sum '[W2 N4]' _cell_volume [57.4112] _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 [ W W0 2 0.3333 0.6667 0.7500 1 N N1 4 0.0000 0.0000 0.0904 1 ]
mp-1077232
7.351
0.2244
InPO4
data_[In4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3319] _cell_length_b [8.0310] _cell_length_c [6.8112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InPO4] _chemical_formula_sum '[In4 P4 O16]' _cell_volume [291.6574] _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 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.3529 0.7500 1 O O2 8 0.0000 0.2540 0.5614 1 O O3 8 0.2386 0.4663 0.7500 1 ]
mp-7566
0.0
0.0
SbIrS
data_[Sb4Ir4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [6.0813] _cell_length_b [6.0671] _cell_length_c [6.0836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [SbIrS] _chemical_formula_sum '[Sb4 Ir4 S4]' _cell_volume [224.4589] _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 [ Sb Sb0 4 0.1199 0.6343 0.8826 1 Ir Ir1 4 0.0098 0.2349 0.9995 1 S S2 4 0.1175 0.1268 0.6201 1 ]
mp-9270
12.413
0.3789
Ba2Cu(PO4)2
data_[Ba4Cu2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2348] _cell_length_b [5.1434] _cell_length_c [6.9160] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Cu(PO4)2] _chemical_formula_sum '[Ba4 Cu2 P4 O16]' _cell_volume [418.9689] _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 4 0.1736 0.0000 0.2152 1 Cu Cu1 2 0.0000 0.5000 0.5000 1 P P2 4 0.1327 0.0000 0.7014 1 O O3 8 0.1212 0.2436 0.5631 1 O O4 4 0.0469 0.0000 0.8229 1 O O5 4 0.2457 0.5000 0.1595 1 ]
mp-9372
1.428
0.0436
LiBeSb
data_[Li2Be2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.1724] _cell_length_b [4.1724] _cell_length_c [6.7808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [LiBeSb] _chemical_formula_sum '[Li2 Be2 Sb2]' _cell_volume [102.2323] _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 0.0000 0.0000 0.1526 1 Be Be1 2 0.3333 0.6667 0.0072 1 Sb Sb2 2 0.3333 0.6667 0.3902 1 ]
mp-9575
18.297
0.5586
HgI
data_[Hg4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0704] _cell_length_b [5.0704] _cell_length_c [11.7717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HgI] _chemical_formula_sum '[Hg4 I4]' _cell_volume [302.6424] _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 [ Hg Hg0 4 0.0000 0.0000 0.1116 1 I I1 4 0.0000 0.0000 0.3456 1 ]
mp-22859
6.532
0.1994
SnBr4
data_[Sn4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.5907] _cell_length_b [7.1345] _cell_length_c [10.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SnBr4] _chemical_formula_sum '[Sn4 Br16]' _cell_volume [791.3656] _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 [ Sn Sn0 4 0.2480 0.0774 0.8667 1 Br Br1 4 0.0615 0.0746 0.6854 1 Br Br2 4 0.1910 0.5857 0.5486 1 Br Br3 4 0.3114 0.0981 0.4262 1 Br Br4 4 0.4304 0.5851 0.3056 1 ]
mp-23216
0.248
0.0076
Ge2Sb2Te5
data_[Ge2Sb2Te5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2648] _cell_length_b [4.2648] _cell_length_c [17.9991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ge2Sb2Te5] _chemical_formula_sum '[Ge2 Sb2 Te5]' _cell_volume [283.5211] _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 [ Ge Ge0 2 0.0000 0.0000 0.3323 1 Sb Sb1 2 0.3333 0.6667 0.1127 1 Te Te2 2 0.3333 0.6667 0.4110 1 Te Te3 2 0.3333 0.6667 0.7901 1 Te Te4 1 0.0000 0.0000 0.0000 1 ]
mp-3534
5.564
0.1699
KY(H2N)4
data_[K4Y4H32N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.3585] _cell_length_b [16.9269] _cell_length_c [6.0400] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7435] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KY(H2N)4] _chemical_formula_sum '[K4 Y4 H32 N16]' _cell_volume [653.2084] _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 4 0.0000 0.3053 0.7500 1 Y Y1 4 0.0000 0.0647 0.7500 1 H H2 8 0.1422 0.4773 0.7151 1 H H3 8 0.1450 0.3564 0.2669 1 H H4 8 0.1527 0.1960 0.5484 1 H H5 8 0.2107 0.0834 0.3354 1 N N6 8 0.2091 0.0447 0.2036 1 N N7 8 0.2159 0.1630 0.7140 1 ]
mp-758742
0.0
0.0
NiMoO4
data_[Ni2Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [4.5584] _cell_length_b [5.6586] _cell_length_c [4.8647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NiMoO4] _chemical_formula_sum '[Ni2 Mo2 O8]' _cell_volume [125.4707] _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 [ Ni Ni0 2 0.5000 0.3420 0.2500 1 Mo Mo1 2 0.0000 0.1854 0.7500 1 O O2 4 0.2226 0.1094 0.0680 1 O O3 4 0.2593 0.3790 0.5929 1 ]
mp-19019
3.375
0.103
Cd3SiO5
data_[Cd6Si2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.8369] _cell_length_b [6.8369] _cell_length_c [5.0147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Cd3SiO5] _chemical_formula_sum '[Cd6 Si2 O10]' _cell_volume [234.4004] _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 4 0.2500 0.2500 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.9660 1 Si Si2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.1892 0.8014 1 O O4 2 0.0000 0.5000 0.3955 1 ]
mp-13820
3.875
0.1183
PbF4
data_[Pb2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2935] _cell_length_b [4.2935] _cell_length_c [7.8660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PbF4] _chemical_formula_sum '[Pb2 F8]' _cell_volume [145.0039] _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 [ Pb Pb0 2 0.0000 0.0000 0.0000 1 F F1 4 0.0000 0.0000 0.2518 1 F F2 4 0.0000 0.5000 0.0000 1 ]
mp-341
0.013
0.0004
Sb(IF3)2
data_[Sb2I4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9635] _cell_length_b [7.9183] _cell_length_c [8.1595] _cell_angle_alpha [77.3322] _cell_angle_beta [79.8849] _cell_angle_gamma [80.8075] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sb(IF3)2] _chemical_formula_sum '[Sb2 I4 F12]' _cell_volume [367.1138] _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 [ Sb Sb0 2 0.4458 0.2990 0.3159 1 I I1 2 0.1093 0.2469 0.9352 1 I I2 2 0.1134 0.8968 0.2328 1 F F3 2 0.1870 0.1722 0.3795 1 F F4 2 0.2844 0.4764 0.4274 1 F F5 2 0.2954 0.5792 0.7588 1 F F6 2 0.3143 0.4143 0.1158 1 F F7 2 0.4093 0.8758 0.8083 1 F F8 2 0.4328 0.8234 0.4861 1 ]
mp-28431
0.508
0.0155
Sr3CdPtO6
data_[Sr18Cd6Pt6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.7383] _cell_length_b [9.7383] _cell_length_c [11.8522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Sr3CdPtO6] _chemical_formula_sum '[Sr18 Cd6 Pt6 O36]' _cell_volume [973.4043] _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 [ Sr Sr0 18 0.0000 0.3631 0.2500 1 Cd Cd1 6 0.0000 0.0000 0.2500 1 Pt Pt2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0228 0.8433 0.8946 1 ]
mp-10392
0.118
0.0036
Na2OsO4
data_[Na6Os3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.4729] _cell_length_b [9.4729] _cell_length_c [3.1702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Na2OsO4] _chemical_formula_sum '[Na6 Os3 O12]' _cell_volume [246.3688] _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 0.6943 0.5000 1 Na Na1 2 0.3333 0.6667 0.5000 1 Na Na2 1 0.0000 0.0000 0.0000 1 Os Os3 3 0.0000 0.3292 0.0000 1 O O4 6 0.2149 0.7814 0.0000 1 O O5 3 0.0000 0.1920 0.5000 1 O O6 3 0.0000 0.4578 0.5000 1 ]
mp-1190635
16.09
0.4912
Rb2Pd(IBr2)2
data_[Rb4Pd2I4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.5310] _cell_length_b [8.5310] _cell_length_c [9.0191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2Pd(IBr2)2] _chemical_formula_sum '[Rb4 Pd2 I4 Br8]' _cell_volume [656.3882] _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 0.5000 0.2500 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.3398 1 Br Br3 8 0.2057 0.2057 0.0000 1 ]
mp-567948
25.807
0.7878
TaTl3Se4
data_[Ta2Tl6Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.9671] _cell_length_b [7.9671] _cell_length_c [7.9671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [TaTl3Se4] _chemical_formula_sum '[Ta2 Tl6 Se8]' _cell_volume [505.7018] _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 [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.5000 1 Se Se2 8 0.1742 0.1742 0.8258 1 ]
mp-10644
5.139
0.1569
Zn2NCl
data_[Zn8N4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.1254] _cell_length_b [7.3332] _cell_length_c [5.9286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Zn2NCl] _chemical_formula_sum '[Zn8 N4 Cl4]' _cell_volume [266.3030] _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 4 0.0289 0.4494 0.2006 1 Zn Zn1 4 0.1197 0.8250 0.3499 1 N N2 4 0.0784 0.3729 0.9019 1 Cl Cl3 4 0.0833 0.8788 0.9034 1 ]
mp-1189171
2.763
0.0843
CaTeO4
data_[Ca4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.2412] _cell_length_b [12.6906] _cell_length_c [4.9997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [CaTeO4] _chemical_formula_sum '[Ca4 Te4 O16]' _cell_volume [332.5473] _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 [ Ca Ca0 4 0.0000 0.3306 0.2500 1 Te Te1 4 0.0000 0.0721 0.2500 1 O O2 8 0.2015 0.0438 0.5717 1 O O3 8 0.2195 0.1729 0.1160 1 ]
mp-12221
0.112
0.0034