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mp-581833
RbN3
data_[Rb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7467] _cell_length_b [3.7467] _cell_length_c [5.5670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbN3] _chemical_formula_sum '[Rb1 N3]' _cell_volume [78.1488] _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 [ Rb Rb0 1 0.5000 0.5000 0.5000 1 N N1 2 0.0000 0.0000 0.2123 1 N N2 1 0.0000 0.0000 0.0000 1 ]
0.0
0.0
mp-10175
KCdF3
data_[K1Cd1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3821] _cell_length_b [4.3821] _cell_length_c [4.3821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KCdF3] _chemical_formula_sum '[K1 Cd1 F3]' _cell_volume [84.1480] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
0.0
0.0
mp-1700
AlN
data_[Al4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.3680] _cell_length_b [4.3680] _cell_length_c [4.3680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlN] _chemical_formula_sum '[Al4 N4]' _cell_volume [83.3382] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 N N1 4 0.2500 0.2500 0.7500 1 ]
0.0
0.0
mp-543024
Cs2Pd(IBr2)2
data_[Cs4Pd2I4Br8] 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 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 [8.6987] _cell_length_b [8.6987] _cell_length_c [9.1320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Pd(IBr2)2] _chemical_formula_sum '[Cs4 Pd2 I4 Br8]' _cell_volume [691.0015] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.3424 1 Br Br3 8 0.2018 0.7982 0.0000 1 ]
26.558
0.8001
mp-8957
Na5TaO5
data_[Na20Ta4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2581] _cell_length_b [10.1684] _cell_length_c [9.9765] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7137] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na5TaO5] _chemical_formula_sum '[Na20 Ta4 O20]' _cell_volume [608.0286] _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 0.1651 0.1588 0.0782 1 Na Na1 8 0.1708 0.3848 0.5491 1 Na Na2 4 0.0000 0.3300 0.2500 1 Ta Ta3 4 0.0000 0.0919 0.7500 1 O O4 8 0.1327 0.1708 0.6175 1 O O5 8 0.2027 0.3931 0.1043 1 O O6 4 0.0000 0.0946 0.2500 1 ]
0.006
0.0002
mp-31908
Mn3Nb6O11
data_[Mn3Nb6O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.8775 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1212] _cell_length_b [6.1212] _cell_length_c [7.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mn3Nb6O11] _chemical_formula_sum '[Mn3 Nb6 O11]' _cell_volume [248.5042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3333 0.6667 0.9321 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Nb Nb2 6 0.1542 0.3083 0.3504 1 O O3 6 0.1574 0.3149 0.8185 1 O O4 3 0.0000 0.5000 0.5000 1 O O5 2 0.3333 0.6667 0.1947 1 ]
17.644
0.5316
mp-866503
Ca2SnS4
data_[Ca8Sn4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9751] _cell_length_b [8.2200] _cell_length_c [6.5625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca2SnS4] _chemical_formula_sum '[Ca8 Sn4 S16]' _cell_volume [753.8747] _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 0.0000 0.0000 1 Ca Ca1 4 0.2282 0.2500 0.5102 1 Sn Sn2 4 0.0929 0.7500 0.5855 1 S S3 8 0.1690 0.5229 0.7514 1 S S4 4 0.0643 0.2500 0.2621 1 S S5 4 0.0931 0.7500 0.2244 1 ]
1.851
0.0558
mp-1190388
Na2Ga2GeS6
data_[Na16Ga16Ge8S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [12.6242] _cell_length_b [23.0012] _cell_length_c [7.3884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Na2Ga2GeS6] _chemical_formula_sum '[Na16 Ga16 Ge8 S48]' _cell_volume [2145.3797] _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 16 0.0826 0.2952 0.0898 1 Ga Ga1 16 0.1135 0.3839 0.5545 1 Ge Ge2 8 0.0000 0.0000 0.3329 1 S S3 16 0.0464 0.0745 0.5091 1 S S4 16 0.0611 0.1367 0.0231 1 S S5 16 0.1088 0.2279 0.4100 1 ]
0.42
0.0127
mp-1103261
SiPtSe
data_[Si4Pt4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.9508] _cell_length_b [6.0623] _cell_length_c [5.9018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [SiPtSe] _chemical_formula_sum '[Si4 Pt4 Se4]' _cell_volume [212.9127] _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 0.1133 0.1246 0.1141 1 Pt Pt1 4 0.0176 0.2287 0.4947 1 Se Se2 4 0.1142 0.6399 0.3902 1 ]
18.292
0.5511
mp-558573
Y2O3
data_[Y12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9382] _cell_length_b [3.4882] _cell_length_c [8.6136] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2O3] _chemical_formula_sum '[Y12 O18]' _cell_volume [412.2319] _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 [ Y Y0 4 0.0332 0.0000 0.8132 1 Y Y1 4 0.1353 0.5000 0.4872 1 Y Y2 4 0.1906 0.5000 0.1373 1 O O3 4 0.0291 0.5000 0.6568 1 O O4 4 0.1276 0.0000 0.2823 1 O O5 4 0.1746 0.0000 0.9699 1 O O6 4 0.2066 0.0000 0.6234 1 O O7 2 0.0000 0.5000 0.0000 1 ]
0.0
0.0
mp-19146
CrPbO4
data_[Cr4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8069] _cell_length_b [7.4335] _cell_length_c [8.7172] _cell_angle_alpha [90.0000] _cell_angle_beta [127.1465] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CrPbO4] _chemical_formula_sum '[Cr4 Pb4 O16]' _cell_volume [351.5831] _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 [ Cr Cr0 4 0.3195 0.1645 0.7007 1 Pb Pb1 4 0.1789 0.6420 0.7798 1 O O2 4 0.1408 0.1555 0.1248 1 O O3 4 0.1929 0.0079 0.7494 1 O O4 4 0.3456 0.0989 0.5317 1 O O5 4 0.3981 0.7119 0.6124 1 ]
5.705
0.1719
mp-569152
SnCl2
data_[Sn4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0636] _cell_length_b [4.2895] _cell_length_c [9.6226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SnCl2] _chemical_formula_sum '[Sn4 Cl8]' _cell_volume [332.8398] _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 0.2266 0.2500 0.4374 1 Cl Cl1 4 0.0220 0.2500 0.6473 1 Cl Cl2 4 0.1444 0.2500 0.0785 1 ]
0.003
0.0001
mp-562412
Ag3F8
data_[Ag6F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [4.9064] _cell_length_b [11.1124] _cell_length_c [6.9074] _cell_angle_alpha [90.0000] _cell_angle_beta [128.6140] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ag3F8] _chemical_formula_sum '[Ag6 F16]' _cell_volume [294.2661] _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 [ Ag Ag0 4 0.2513 0.6850 0.9758 1 Ag Ag1 2 0.5000 0.0000 0.0000 1 F F2 4 0.0349 0.0916 0.8319 1 F F3 4 0.0820 0.6677 0.2880 1 F F4 4 0.4129 0.5337 0.1613 1 F F5 4 0.4454 0.2172 0.7327 1 ]
9.627
0.29
mp-14591
LiSbS2
data_[Li18Sb18S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.9603] _cell_length_b [13.9603] _cell_length_c [9.3291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LiSbS2] _chemical_formula_sum '[Li18 Sb18 S36]' _cell_volume [1574.5590] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 18 0.0136 0.5901 0.6756 1 Sb Sb1 18 0.0524 0.1732 0.3204 1 S S2 18 0.0050 0.4257 0.8374 1 S S3 18 0.0483 0.1776 0.8156 1 ]
15.174
0.4572
mp-696441
Li2Cr2H4O9
data_[Li8Cr8H16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.6142] _cell_length_b [7.8456] _cell_length_c [12.9730] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2Cr2H4O9] _chemical_formula_sum '[Li8 Cr8 H16 O36]' _cell_volume [770.2113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2228 0.7500 1 Li Li1 4 0.2500 0.2500 0.0000 1 Cr Cr2 8 0.1249 0.1360 0.3599 1 H H3 8 0.0011 0.4203 0.5990 1 H H4 8 0.1675 0.4664 0.8495 1 O O5 8 0.0111 0.2030 0.0612 1 O O6 8 0.0994 0.3682 0.8704 1 O O7 8 0.2376 0.2957 0.3190 1 O O8 8 0.2401 0.4939 0.0834 1 O O9 4 0.0000 0.0345 0.2500 1 ]
0.058
0.0017
mp-19388
BaNi2(AsO4)2
data_[Ba3Ni6As6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0248] _cell_length_b [5.0248] _cell_length_c [24.1499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [BaNi2(AsO4)2] _chemical_formula_sum '[Ba3 Ni6 As6 O24]' _cell_volume [528.0594] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Ni Ni1 6 0.0000 0.0000 0.1688 1 As As2 6 0.0000 0.0000 0.4277 1 O O3 18 0.0018 0.6594 0.7829 1 O O4 6 0.0000 0.0000 0.3576 1 ]
0.005
0.0002
mp-17785
KNa2GaO3
data_[K4Na8Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4837] _cell_length_b [6.1423] _cell_length_c [10.1268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KNa2GaO3] _chemical_formula_sum '[K4 Na8 Ga4 O12]' _cell_volume [403.2978] _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 0.1595 0.7500 0.4667 1 Na Na1 8 0.0091 0.5091 0.7690 1 Ga Ga2 4 0.1696 0.7500 0.0102 1 O O3 4 0.0000 0.0000 0.0000 1 O O4 4 0.1717 0.2500 0.3606 1 O O5 4 0.2184 0.2500 0.6760 1 ]
0.003
0.0001
mp-9910
K2Pd3S4
data_[K16Pd24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.1085] _cell_length_b [10.7381] _cell_length_c [25.8236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2Pd3S4] _chemical_formula_sum '[K16 Pd24 S32]' _cell_volume [1693.8562] _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 16 0.0000 0.0000 0.0779 1 Pd Pd1 16 0.0000 0.0000 0.2509 1 Pd Pd2 8 0.0000 0.0000 0.5000 1 S S3 32 0.0059 0.1658 0.4401 1 ]
13.624
0.4105
mp-22253
Zn(InS2)2
data_[Zn1In2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.9237] _cell_length_b [3.9237] _cell_length_c [12.6645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Zn(InS2)2] _chemical_formula_sum '[Zn1 In2 S4]' _cell_volume [168.8537] _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 [ Zn Zn0 1 0.0000 0.0000 0.7033 1 In In1 1 0.3333 0.6667 0.0761 1 In In2 1 0.6667 0.3333 0.3928 1 S S3 1 0.0000 0.0000 0.4922 1 S S4 1 0.0000 0.0000 0.9902 1 S S5 1 0.3333 0.6667 0.2701 1 S S6 1 0.3333 0.6667 0.7433 1 ]
21.107
0.6359
mp-1104166
Sc2CdSe4
data_[Sc16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2909] _cell_length_b [11.2909] _cell_length_c [11.2909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sc2CdSe4] _chemical_formula_sum '[Sc16 Cd8 Se32]' _cell_volume [1439.3960] _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 [ Sc Sc0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 Se Se2 32 0.1152 0.1152 0.3848 1 ]
23.893
0.7198
mp-10246
Na2PtS2
data_[Na8Pt4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.5615] _cell_length_b [10.3128] _cell_length_c [10.8281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Na2PtS2] _chemical_formula_sum '[Na8 Pt4 S8]' _cell_volume [397.7012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1720 0.0937 1 Na Na1 4 0.0000 0.4315 0.8760 1 Pt Pt2 4 0.0000 0.1348 0.7546 1 S S3 4 0.0000 0.2811 0.3735 1 S S4 4 0.0000 0.4495 0.1362 1 ]
6.243
0.1881
mp-541368
Tl4V2O7
data_[Tl4V2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9589] _cell_length_b [5.9589] _cell_length_c [7.7235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tl4V2O7] _chemical_formula_sum '[Tl4 V2 O7]' _cell_volume [237.5051] _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 [ Tl Tl0 2 0.3333 0.6667 0.0778 1 Tl Tl1 2 0.3333 0.6667 0.5870 1 V V2 2 0.0000 0.0000 0.2666 1 O O3 6 0.1566 0.3132 0.8021 1 O O4 1 0.0000 0.0000 0.5000 1 ]
2.164
0.0652
mp-1194928
CaTi2MnO6
data_[Ca4Ti8Mn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.8775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2mc] _cell_length_a [7.5989] _cell_length_b [7.5989] _cell_length_c [7.7109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [105] _chemical_formula_structural [CaTi2MnO6] _chemical_formula_sum '[Ca4 Ti8 Mn4 O24]' _cell_volume [445.2527] _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 2 0.0000 0.0000 0.4982 1 Ca Ca1 2 0.5000 0.5000 0.0490 1 Ti Ti2 8 0.2452 0.2570 0.7823 1 Mn Mn3 2 0.0000 0.5000 0.0750 1 Mn Mn4 2 0.0000 0.5000 0.5202 1 O O5 8 0.1987 0.3010 0.0164 1 O O6 4 0.0000 0.1967 0.7323 1 O O7 4 0.0000 0.2968 0.3255 1 O O8 4 0.2103 0.5000 0.7017 1 O O9 4 0.3031 0.5000 0.3017 1 ]
5.964
0.1797
mp-4941
Sr2SnO4
data_[Sr8Sn4O16] 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 [Cmce] _cell_length_a [5.7240] _cell_length_b [12.5671] _cell_length_c [5.8137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr2SnO4] _chemical_formula_sum '[Sr8 Sn4 O16]' _cell_volume [418.2040] _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 0.0000 0.1469 0.5122 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.1627 0.9529 1 O O3 8 0.2500 0.0169 0.2500 1 ]
0.0
0.0
mp-569943
K2AgI3
data_[K8Ag4I12] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0733] _cell_length_b [4.8166] _cell_length_c [19.6372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2AgI3] _chemical_formula_sum '[K8 Ag4 I12]' _cell_volume [952.7916] _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 0.0780 0.2500 0.7130 1 K K1 4 0.2487 0.2500 0.4607 1 Ag Ag2 4 0.1268 0.2500 0.1358 1 I I3 4 0.0109 0.2500 0.9016 1 I I4 4 0.1196 0.7500 0.5720 1 I I5 4 0.1886 0.2500 0.2776 1 ]
0.54
0.0163
mp-2998
BaTiO3
data_[Ba1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0077] _cell_length_b [4.0077] _cell_length_c [4.0077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTiO3] _chemical_formula_sum '[Ba1 Ti1 O3]' _cell_volume [64.3694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
3.083
0.0929
mp-13868
PdF4
data_[Pd8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [9.1943] _cell_length_b [9.4158] _cell_length_c [5.7236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [PdF4] _chemical_formula_sum '[Pd8 F32]' _cell_volume [495.5031] _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 [ Pd Pd0 8 0.0000 0.0000 0.2603 1 F F1 16 0.1113 0.4074 0.9827 1 F F2 16 0.1117 0.4061 0.4987 1 ]
7.459
0.2247
mp-567558
CsAgCl2
data_[Cs2Ag2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.0684] _cell_length_b [5.0684] _cell_length_c [9.8587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CsAgCl2] _chemical_formula_sum '[Cs2 Ag2 Cl4]' _cell_volume [253.2547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.2953 1 Ag Ag1 2 0.0000 0.5000 0.9011 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.6453 1 ]
0.015
0.0005
mp-18722
Cs2LiMnO4
data_[Cs8Li4Mn4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.8775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [6.0804] _cell_length_b [12.3921] _cell_length_c [8.3103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Cs2LiMnO4] _chemical_formula_sum '[Cs8 Li4 Mn4 O16]' _cell_volume [626.1743] _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 0.0000 0.0736 0.9106 1 Cs Cs1 4 0.0000 0.3935 0.0451 1 Li Li2 4 0.0000 0.2079 0.3270 1 Mn Mn3 4 0.0000 0.3014 0.6079 1 O O4 8 0.2341 0.6635 0.2107 1 O O5 4 0.0000 0.1648 0.5610 1 O O6 4 0.0000 0.3606 0.4191 1 ]
1.315
0.0396
mp-553980
Cs2Ni(PS3)2
data_[Cs4Ni2P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9456] _cell_length_b [12.9380] _cell_length_c [9.5694] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2Ni(PS3)2] _chemical_formula_sum '[Cs4 Ni2 P4 S12]' _cell_volume [604.4665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2959 0.1719 0.5309 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 P P2 4 0.3334 0.5380 0.3813 1 S S3 4 0.0246 0.0672 0.7682 1 S S4 4 0.2039 0.6544 0.4618 1 S S5 4 0.4716 0.0733 0.2299 1 ]
11.851
0.357
mp-5127
LiCuO
data_[Li8Cu8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.3804] _cell_length_b [8.3804] _cell_length_c [3.8138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiCuO] _chemical_formula_sum '[Li8 Cu8 O8]' _cell_volume [267.8448] _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 [ Li Li0 8 0.0000 0.3532 0.5000 1 Cu Cu1 8 0.1591 0.1591 0.0000 1 O O2 8 0.0000 0.3105 0.0000 1 ]
6.179
0.1862
mp-28860
P2Se5
data_[P8Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0816] _cell_length_b [21.1407] _cell_length_c [5.9710] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P2Se5] _chemical_formula_sum '[P8 Se20]' _cell_volume [815.3278] _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 4 0.2771 0.1656 0.8113 1 P P1 4 0.2822 0.0499 0.2011 1 Se Se2 4 0.0001 0.1052 0.1623 1 Se Se3 4 0.0002 0.6892 0.6125 1 Se Se4 4 0.2755 0.0586 0.8211 1 Se Se5 4 0.4335 0.6052 0.0702 1 Se Se6 4 0.4425 0.6899 0.3454 1 ]
16.502
0.4972
mp-15571
K3AuSe2
data_[K18Au6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.9402] _cell_length_b [8.9402] _cell_length_c [18.1846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [K3AuSe2] _chemical_formula_sum '[K18 Au6 Se12]' _cell_volume [1258.7151] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 18 0.0000 0.2909 0.2500 1 Au Au1 6 0.0000 -0.0000 0.0000 1 Se Se2 12 0.0000 0.0000 0.1338 1 ]
2.112
0.0636
mp-1008559
BP
data_[B2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1883] _cell_length_b [3.1883] _cell_length_c [5.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [BP] _chemical_formula_sum '[B2 P2]' _cell_volume [46.5709] _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 [ B B0 2 0.3333 0.6667 0.0004 1 P P1 2 0.3333 0.6667 0.3746 1 ]
0.619
0.0186
mp-19418
VCrO4
data_[V4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5625] _cell_length_b [8.2415] _cell_length_c [6.0328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [VCrO4] _chemical_formula_sum '[V4 Cr4 O16]' _cell_volume [276.5659] _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 [ V V0 4 0.0000 0.3567 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.2354 0.5290 1 O O3 8 0.2334 0.0205 0.2500 1 ]
1.119
0.0337
mp-31230
Tl2Cr2O7
data_[Tl4Cr4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5352] _cell_length_b [7.7446] _cell_length_c [7.9236] _cell_angle_alpha [108.1032] _cell_angle_beta [91.4769] _cell_angle_gamma [111.1785] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tl2Cr2O7] _chemical_formula_sum '[Tl4 Cr4 O14]' _cell_volume [404.8271] _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 0.1288 0.0089 0.2545 1 Tl Tl1 2 0.3092 0.5764 0.7312 1 Cr Cr2 2 0.1959 0.5152 0.2441 1 Cr Cr3 2 0.4158 0.1206 0.7805 1 O O4 2 0.0285 0.3298 0.0905 1 O O5 2 0.0949 0.6495 0.3747 1 O O6 2 0.2608 0.1441 0.6482 1 O O7 2 0.3032 0.4299 0.3642 1 O O8 2 0.3209 0.0861 0.9559 1 O O9 2 0.3692 0.6573 0.1380 1 O O10 2 0.4722 0.9338 0.6746 1 ]
4.675
0.1408
mp-29977
Rb3BS3
data_[Rb12B4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4191] _cell_length_b [6.4113] _cell_length_c [13.1236] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6216] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb3BS3] _chemical_formula_sum '[Rb12 B4 S12]' _cell_volume [848.2609] _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 0.0279 0.2145 0.3591 1 Rb Rb1 4 0.2508 0.6427 0.4920 1 Rb Rb2 4 0.4048 0.0634 0.3040 1 B B3 4 0.2342 0.1168 0.6278 1 S S4 4 0.0903 0.2140 0.1221 1 S S5 4 0.2860 0.5764 0.2337 1 S S6 4 0.3307 0.1464 0.5299 1 ]
0.647
0.0195
mp-14017
K3Sb
data_[K6Sb2] 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 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0735] _cell_length_b [6.0735] _cell_length_c [10.7776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [K3Sb] _chemical_formula_sum '[K6 Sb2]' _cell_volume [344.2997] _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 0.3333 0.6667 0.9178 1 K K1 2 0.0000 0.0000 0.2500 1 Sb Sb2 2 0.3333 0.6667 0.2500 1 ]
27.372
0.8247
mp-573763
Cs2Te
data_[Cs8Te4] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4485] _cell_length_b [5.8212] _cell_length_c [11.6525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cs2Te] _chemical_formula_sum '[Cs8 Te4]' _cell_volume [640.9060] _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 0.0317 0.2500 0.6758 1 Cs Cs1 4 0.1477 0.2500 0.0720 1 Te Te2 4 0.2454 0.2500 0.3840 1 ]
9.083
0.2737
mp-15700
Zn3As2
data_[Zn24As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.3268] _cell_length_b [8.3268] _cell_length_c [11.7358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Zn3As2] _chemical_formula_sum '[Zn24 As16]' _cell_volume [813.7098] _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 [ Zn Zn0 8 0.0000 0.2220 0.8899 1 Zn Zn1 8 0.0000 0.2468 0.3538 1 Zn Zn2 8 0.0000 0.2804 0.6138 1 As As3 8 0.2477 0.2477 0.5000 1 As As4 4 0.0000 0.0000 0.2467 1 As As5 4 0.0000 0.5000 0.2537 1 ]
9.71
0.2925
mp-23268
NaI
data_[Na4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4373] _cell_length_b [6.4373] _cell_length_c [6.4373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaI] _chemical_formula_sum '[Na4 I4]' _cell_volume [266.7559] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 I I1 4 0.0000 0.0000 0.5000 1 ]
0.0
0.0
mp-622198
Ti3(BiO3)4
data_[Ti12Bi16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [33.5080] _cell_length_b [5.5156] _cell_length_c [5.4283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [41] _chemical_formula_structural [Ti3(BiO3)4] _chemical_formula_sum '[Ti12 Bi16 O48]' _cell_volume [1003.2457] _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 8 0.1290 0.0130 0.5020 1 Ti Ti1 4 0.0000 0.0000 0.4896 1 Bi Bi2 8 0.0664 0.0766 0.9938 1 Bi Bi3 8 0.2118 0.4830 0.5031 1 O O4 8 0.0004 0.2551 0.2627 1 O O5 8 0.0595 0.4794 0.0071 1 O O6 8 0.1169 0.2389 0.7620 1 O O7 8 0.1171 0.2379 0.2434 1 O O8 8 0.1825 0.0169 0.5079 1 O O9 8 0.2500 0.2438 0.7552 1 ]
0.071
0.0021
mp-570231
CsCdBr3
data_[Cs1Cd1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5301] _cell_length_b [5.5301] _cell_length_c [5.5301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCdBr3] _chemical_formula_sum '[Cs1 Cd1 Br3]' _cell_volume [169.1188] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Br Br2 3 0.0000 0.5000 0.5000 1 ]
11.797
0.3554
mp-1153970
Zn4InGaO7
data_[Zn8In2Ga2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3278] _cell_length_b [3.3278] _cell_length_c [33.3961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zn4InGaO7] _chemical_formula_sum '[Zn8 In2 Ga2 O14]' _cell_volume [320.2907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.1711 1 Zn Zn1 4 0.3333 0.6667 0.9078 1 In In2 2 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.3333 0.6667 0.7500 1 O O4 4 0.0000 0.0000 0.1111 1 O O5 4 0.3333 0.6667 0.8100 1 O O6 4 0.3333 0.6667 0.9672 1 O O7 2 0.0000 0.0000 0.2500 1 ]
20.374
0.6138
mp-16236
KAgSe
data_[K2Ag2Se2] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5165] _cell_length_b [4.5165] _cell_length_c [7.6982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KAgSe] _chemical_formula_sum '[K2 Ag2 Se2]' _cell_volume [157.0307] _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 0.5000 0.3371 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.7830 1 ]
28.219
0.8502
mp-23264
TiI3
data_[Ti4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.4800] _cell_length_b [12.8719] _cell_length_c [7.3921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TiI3] _chemical_formula_sum '[Ti4 I12]' _cell_volume [616.5720] _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 0.2224 0.0000 0.2486 1 I I1 4 0.0000 0.1581 0.4034 1 I I2 4 0.0000 0.3508 0.9014 1 I I3 2 0.0000 0.0000 0.9336 1 I I4 2 0.0000 0.5000 0.4501 1 ]
19.52
0.5881
mp-2507
GaS
data_[Ga4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5932] _cell_length_b [3.5932] _cell_length_c [16.0147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [GaS] _chemical_formula_sum '[Ga4 S4]' _cell_volume [179.0699] _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 0.3333 0.6667 0.3264 1 S S1 4 0.3333 0.6667 0.8931 1 ]
4.66
0.1404
mp-988
Si3N4
data_[Si6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.6045] _cell_length_b [7.6045] _cell_length_c [2.9052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Si3N4] _chemical_formula_sum '[Si6 N8]' _cell_volume [145.4966] _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 [ Si Si0 6 0.1751 0.4061 0.7500 1 N N1 6 0.0308 0.3301 0.2500 1 N N2 2 0.3333 0.6667 0.7500 1 ]
0.0
0.0
mp-1194773
SiS2
data_[Si12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4453] _cell_length_b [7.6284] _cell_length_c [15.0985] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8839] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SiS2] _chemical_formula_sum '[Si12 S24]' _cell_volume [839.1512] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0570 0.6386 0.8358 1 Si Si1 4 0.1994 0.6296 0.1657 1 Si Si2 4 0.3653 0.6303 0.5007 1 S S3 4 0.0825 0.1106 0.4033 1 S S4 4 0.0883 0.6314 0.4213 1 S S5 4 0.2251 0.1199 0.7331 1 S S6 4 0.2567 0.6410 0.7501 1 S S7 4 0.4076 0.6376 0.0844 1 S S8 4 0.4162 0.1142 0.0729 1 ]
0.052
0.0016
mp-558151
Ag2PO3F
data_[Ag16P8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 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 [9.4438] _cell_length_b [5.6509] _cell_length_c [15.2492] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag2PO3F] _chemical_formula_sum '[Ag16 P8 O24 F8]' _cell_volume [813.1197] _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 0.1506 0.4630 0.6670 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0279 0.2500 1 P P3 8 0.1876 0.4562 0.8798 1 O O4 8 0.0729 0.2661 0.8659 1 O O5 8 0.1611 0.1414 0.1085 1 O O6 8 0.1745 0.3356 0.3151 1 F F7 8 0.1543 0.4292 0.4735 1 ]
1.835
0.0553
mp-757140
K3MnCrO8
data_[K9Mn3Cr3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.8775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.8835] _cell_length_b [5.8835] _cell_length_c [21.5588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K3MnCrO8] _chemical_formula_sum '[K9 Mn3 Cr3 O24]' _cell_volume [646.2837] _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 [ K K0 3 0.0000 0.0000 0.2953 1 K K1 3 0.0000 0.0000 0.5046 1 K K2 3 0.0000 0.0000 0.6998 1 Mn Mn3 3 0.0000 0.0000 0.0949 1 Cr Cr4 3 0.0000 0.0000 0.9090 1 O O5 9 0.0328 0.5164 0.7365 1 O O6 9 0.1791 0.3583 0.6019 1 O O7 3 0.0000 0.0000 0.1694 1 O O8 3 0.0000 0.0000 0.8317 1 ]
21.148
0.6371
mp-649619
As3Pb5ClO9
data_[As6Pb10Cl2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [P6_3] _cell_length_a [10.7928] _cell_length_b [10.7928] _cell_length_c [7.3686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [As3Pb5ClO9] _chemical_formula_sum '[As6 Pb10 Cl2 O18]' _cell_volume [743.3277] _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 [ As As0 6 0.0463 0.6961 0.7646 1 Pb Pb1 6 0.0623 0.6877 0.2505 1 Pb Pb2 2 0.0000 0.0000 0.0201 1 Pb Pb3 2 0.3333 0.6667 0.6402 1 Cl Cl4 2 0.3333 0.6667 0.2444 1 O O5 6 0.0349 0.1925 0.2224 1 O O6 6 0.0686 0.6304 0.5499 1 O O7 6 0.1792 0.4116 0.7977 1 ]
4.863
0.1465
mp-1195032
BiTeNO6
data_[Bi4Te4N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1924] _cell_length_b [9.0449] _cell_length_c [7.3940] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1682] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [BiTeNO6] _chemical_formula_sum '[Bi4 Te4 N4 O24]' _cell_volume [499.8653] _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 4 0.3039 0.1970 0.9736 1 Te Te1 4 0.3467 0.5900 0.1076 1 N N2 4 0.0494 0.6126 0.3681 1 O O3 4 0.0276 0.5506 0.2084 1 O O4 4 0.0498 0.2216 0.1325 1 O O5 4 0.1680 0.5714 0.5304 1 O O6 4 0.3569 0.1080 0.6944 1 O O7 4 0.4039 0.6643 0.3641 1 O O8 4 0.4073 0.1082 0.3477 1 ]
0.0
0.0
mp-2511
PbF2
data_[Pb4F8] 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 [Pnma] _cell_length_a [6.4081] _cell_length_b [3.8796] _cell_length_c [7.6638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbF2] _chemical_formula_sum '[Pb4 F8]' _cell_volume [190.5308] _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 [ Pb Pb0 4 0.2449 0.7500 0.3941 1 F F1 4 0.0259 0.7500 0.6535 1 F F2 4 0.1408 0.7500 0.0651 1 ]
0.0
0.0
mp-6233
NaSr3RuO6
data_[Na6Sr18Ru6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.7295] _cell_length_b [9.7295] _cell_length_c [11.6617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [NaSr3RuO6] _chemical_formula_sum '[Na6 Sr18 Ru6 O36]' _cell_volume [956.0360] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.2500 1 Sr Sr1 18 0.0000 0.3580 0.2500 1 Ru Ru2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0240 0.8451 0.9005 1 ]
1.438
0.0433
mp-1190476
Na2Zn(GeSe3)2
data_[Na8Zn4Ge8Se24] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.9480] _cell_length_b [7.9480] _cell_length_c [19.0515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Na2Zn(GeSe3)2] _chemical_formula_sum '[Na8 Zn4 Ge8 Se24]' _cell_volume [1203.4876] _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 0.0000 0.1174 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Ge Ge2 8 0.0000 0.5000 0.0850 1 Se Se3 16 0.1666 0.3334 0.6613 1 Se Se4 8 0.1619 0.3381 0.0000 1 ]
11.535
0.3475
mp-1072429
Ga2Ru
data_[Ga16Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [4.7269] _cell_length_b [8.1894] _cell_length_c [8.6896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ga2Ru] _chemical_formula_sum '[Ga16 Ru8]' _cell_volume [336.3752] _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 [ Ga Ga0 16 0.0000 0.1691 0.0000 1 Ru Ru1 8 0.0000 0.0000 0.5000 1 ]
8.005
0.2412
mp-569051
MgH2
data_[Mg4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [4.8638] _cell_length_b [4.6460] _cell_length_c [4.7387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [MgH2] _chemical_formula_sum '[Mg4 H8]' _cell_volume [107.0799] _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 0.0296 0.2639 0.2484 1 H H1 4 0.1202 0.0936 0.8611 1 H H2 4 0.2428 0.5540 0.0288 1 ]
0.994
0.0299
mp-862850
KPAuSe3
data_[K4P4Au4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4429] _cell_length_b [7.4042] _cell_length_c [8.2410] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KPAuSe3] _chemical_formula_sum '[K4 P4 Au4 Se12]' _cell_volume [690.5230] _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 0.2018 0.5000 0.7451 1 P P1 4 0.0243 0.0000 0.6500 1 Au Au2 4 0.0000 0.2569 0.0000 1 Se Se3 8 0.0723 0.2505 0.3249 1 Se Se4 4 0.2140 0.0000 0.7980 1 ]
17.664
0.5322
mp-653559
P4Se3I2
data_[P16Se12I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9298] _cell_length_b [16.3873] _cell_length_c [7.0185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [P4Se3I2] _chemical_formula_sum '[P16 Se12 I8]' _cell_volume [1142.0752] _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 0.0219 0.6485 0.9473 1 P P1 4 0.1338 0.7500 0.8142 1 P P2 4 0.2481 0.2500 0.7592 1 Se Se3 8 0.1105 0.6415 0.2481 1 Se Se4 4 0.1653 0.2500 0.4617 1 I I5 8 0.1469 0.5386 0.7798 1 ]
8.916
0.2686
mp-23110
NaHg2IO2
data_[Na3Hg6I3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [6.7839] _cell_length_b [6.7839] _cell_length_c [10.3986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [NaHg2IO2] _chemical_formula_sum '[Na3 Hg6 I3 O6]' _cell_volume [414.4403] _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 0.0000 0.1667 1 Hg Hg1 6 0.0000 0.5000 0.3373 1 I I2 3 0.0000 0.5000 0.6667 1 O O3 6 0.1478 0.2957 0.0000 1 ]
6.184
0.1863
mp-628643
CuAsPbS3
data_[Cu4As4Pb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.7042] _cell_length_b [8.1691] _cell_length_c [8.9074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CuAsPbS3] _chemical_formula_sum '[Cu4 As4 Pb4 S12]' _cell_volume [560.6012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.2385 0.2228 0.9303 1 As As1 2 0.0000 0.0025 0.6586 1 As As2 2 0.0000 0.5664 0.0801 1 Pb Pb3 2 0.0000 0.0565 0.1931 1 Pb Pb4 2 0.0000 0.4224 0.5032 1 S S5 4 0.2246 0.0540 0.4950 1 S S6 4 0.2271 0.3934 0.1390 1 S S7 2 0.0000 0.2487 0.7818 1 S S8 2 0.0000 0.7201 0.3000 1 ]
19.407
0.5847
mp-561134
Sn2SbS2I3
data_[Sn8Sb4S8I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3487] _cell_length_b [14.4651] _cell_length_c [16.0479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sn2SbS2I3] _chemical_formula_sum '[Sn8 Sb4 S8 I12]' _cell_volume [1009.4868] _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 8 0.0000 0.1332 0.0207 1 Sb Sb1 4 0.0000 0.2041 0.7500 1 S S2 8 0.0000 0.2712 0.5854 1 I I3 8 0.0000 0.4327 0.1324 1 I I4 4 0.0000 0.1498 0.2500 1 ]
17.462
0.5261
mp-3443
Cd(GaO2)2
data_[Cd8Ga16O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6362] _cell_length_b [8.6362] _cell_length_c [8.6362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cd(GaO2)2] _chemical_formula_sum '[Cd8 Ga16 O32]' _cell_volume [644.1155] _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 [ Cd Cd0 8 0.0000 0.0000 0.0000 1 Ga Ga1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1068 0.1068 0.3932 1 ]
2.432
0.0733
mp-22660
InAgO2
data_[In3Ag3O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2887] _cell_length_b [3.2887] _cell_length_c [18.9559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [InAgO2] _chemical_formula_sum '[In3 Ag3 O6]' _cell_volume [177.5546] _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 [ In In0 3 -0.0000 -0.0000 0.5000 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1098 1 ]
4.062
0.1224
mp-23162
ZrCl2
data_[Zr3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4048] _cell_length_b [3.4048] _cell_length_c [19.9768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrCl2] _chemical_formula_sum '[Zr3 Cl6]' _cell_volume [200.5589] _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 [ Zr Zr0 3 0.0000 0.0000 0.0001 1 Cl Cl1 3 0.0000 0.0000 0.2477 1 Cl Cl2 3 0.0000 0.0000 0.4191 1 ]
13.225
0.3984
mp-18889
VAg3O4
data_[V4Ag12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0195] _cell_length_b [5.0038] _cell_length_c [10.1831] _cell_angle_alpha [90.0000] _cell_angle_beta [115.2342] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [VAg3O4] _chemical_formula_sum '[V4 Ag12 O16]' _cell_volume [461.8209] _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 [ V V0 4 0.0000 0.4551 0.7500 1 Ag Ag1 8 0.2393 0.4542 0.0951 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 O O3 8 0.0953 0.3411 0.3973 1 O O4 8 0.1207 0.7450 0.2096 1 ]
9.437
0.2843
mp-561519
NaFe(SeO4)2
data_[Na2Fe2Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3951] _cell_length_b [5.5239] _cell_length_c [7.3186] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8368] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaFe(SeO4)2] _chemical_formula_sum '[Na2 Fe2 Se4 O16]' _cell_volume [339.2166] _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 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1377 0.5000 0.7769 1 O O3 8 0.0195 0.2523 0.7950 1 O O4 4 0.2162 0.5000 0.5757 1 O O5 4 0.2354 0.0000 0.0410 1 ]
0.875
0.0264
mp-567484
PtCl2
data_[Pt2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [3.7623] _cell_length_b [11.2088] _cell_length_c [3.4316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PtCl2] _chemical_formula_sum '[Pt2 Cl4]' _cell_volume [144.7119] _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 [ Pt Pt0 2 0.0000 0.0000 0.5000 1 Cl Cl1 4 0.1111 0.1334 0.0000 1 ]
2.194
0.0661
mp-1105189
Cu2AgPS4
data_[Cu4Ag2P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.6615] _cell_length_b [6.3217] _cell_length_c [6.2050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Cu2AgPS4] _chemical_formula_sum '[Cu4 Ag2 P2 S8]' _cell_volume [300.5374] _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 0.2474 0.1852 0.0097 1 Ag Ag1 2 0.0000 0.3528 0.5046 1 P P2 2 0.0000 0.6875 0.0006 1 S S3 4 0.2213 0.8400 0.8781 1 S S4 2 0.0000 0.3682 0.9112 1 S S5 2 0.0000 0.7197 0.3365 1 ]
15.072
0.4541
mp-29468
Rb6Cl4O
data_[Rb36Cl24O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.6456] _cell_length_b [12.6456] _cell_length_c [15.8779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Rb6Cl4O] _chemical_formula_sum '[Rb36 Cl24 O6]' _cell_volume [2198.8990] _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 [ Rb Rb0 36 0.0288 0.1857 0.4007 1 Cl Cl1 18 0.0000 0.3747 0.2500 1 Cl Cl2 6 0.0000 0.0000 0.2500 1 O O3 6 0.0000 0.0000 0.0000 1 ]
3.792
0.1142
mp-29955
Hg3(SeI)2
data_[Hg24Se16I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [9.9430] _cell_length_b [19.7815] _cell_length_c [9.8018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Hg3(SeI)2] _chemical_formula_sum '[Hg24 Se16 I16]' _cell_volume [1927.8907] _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 0.0000 0.1177 0.0436 1 Hg Hg1 8 0.2243 0.2500 0.5040 1 Hg Hg2 8 0.2500 0.0992 0.7500 1 Se Se3 16 0.2462 0.1222 0.4926 1 I I4 8 0.0000 0.0006 0.7457 1 I I5 4 0.0000 0.2500 0.2529 1 I I6 4 0.0000 0.2500 0.7421 1 ]
17.115
0.5156
mp-561202
K6NbAs3O
data_[K24Nb4As12O4] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [11.1675] _cell_length_b [11.1675] _cell_length_c [11.1675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [K6NbAs3O] _chemical_formula_sum '[K24 Nb4 As12 O4]' _cell_volume [1392.7394] _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 12 0.0358 0.7146 0.6346 1 K K1 4 0.1372 0.3628 0.6372 1 K K2 4 0.1522 0.8478 0.3478 1 K K3 4 0.1817 0.1817 0.1817 1 Nb Nb4 4 0.0700 0.5700 0.9300 1 As As5 12 0.0198 0.6942 0.1133 1 O O6 4 0.1661 0.6661 0.8339 1 ]
20.336
0.6127
mp-1078419
Na3PSe4
data_[Na6P2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.2740] _cell_length_b [7.2740] _cell_length_c [7.2740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Na3PSe4] _chemical_formula_sum '[Na6 P2 Se8]' _cell_volume [384.8757] _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 6 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.0000 0.0000 1 Se Se2 8 0.1764 0.1764 0.8236 1 ]
4.002
0.1206
mp-29160
TiAg2O3
data_[Ti8Ag16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2973] _cell_length_b [7.9362] _cell_length_c [5.0514] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TiAg2O3] _chemical_formula_sum '[Ti8 Ag16 O24]' _cell_volume [667.4182] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0770 0.3795 0.1179 1 Ag Ag1 8 0.0947 0.0932 0.5762 1 Ag Ag2 8 0.2478 0.1254 0.2687 1 O O3 8 0.1315 0.1954 0.0321 1 O O4 8 0.1365 0.4357 0.4864 1 O O5 4 0.0000 0.2401 0.2500 1 O O6 4 0.0000 0.4295 0.7500 1 ]
8.078
0.2434
mp-1285
PtO2
data_[Pt2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.5101] _cell_length_b [4.5472] _cell_length_c [3.1568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PtO2] _chemical_formula_sum '[Pt2 O4]' _cell_volume [64.7404] _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 [ Pt Pt0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1408 0.7614 0.5000 1 ]
15.289
0.4606
mp-1018138
VI2
data_[V1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1164] _cell_length_b [4.1164] _cell_length_c [7.1192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [VI2] _chemical_formula_sum '[V1 I2]' _cell_volume [104.4702] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 I I1 2 0.3333 0.6667 0.2232 1 ]
25.109
0.7565
mp-4995
LiSbO3
data_[Li4Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.1913] _cell_length_b [4.8799] _cell_length_c [8.5067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [LiSbO3] _chemical_formula_sum '[Li4 Sb4 O12]' _cell_volume [215.5001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.0000 0.3066 1 Sb Sb1 4 0.2500 0.0000 0.9055 1 O O2 8 0.0757 0.7079 0.4188 1 O O3 4 0.0903 0.7500 0.7500 1 ]
0.066
0.002