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SLME_1K_dtest

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CIF
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SLME
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6
Mn2P12W
data_[Mn8P48W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.9615] _cell_length_b [5.7092] _cell_length_c [10.5468] _cell_angle_alpha [90.0000] _cell_angle_beta [115.9552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mn2P12W] _chemical_formula_sum '[Mn8 P48 W4]' _cell_volume [864.1600] _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 8 0.1805 0.8091 0.0460 1 P P1 8 0.0331 0.0447 0.4263 1 P P2 8 0.0619 0.3590 0.1669 1 P P3 8 0.1165 0.5527 0.5040 1 P P4 8 0.1532 0.1751 0.7414 1 P P5 8 0.1782 0.1757 0.3365 1 P P6 8 0.2272 0.8230 0.5751 1 W W7 4 0.0000 0.3046 0.7500 1 ]
mp-1193594
12.061
0.3682
Li2O2
data_[Li4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1026] _cell_length_b [3.1026] _cell_length_c [7.5699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Li2O2] _chemical_formula_sum '[Li4 O4]' _cell_volume [63.1079] _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 0.0000 1 Li Li1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.6486 1 ]
mp-841
0.0
0.0
TlI
data_[Tl1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2382] _cell_length_b [4.2382] _cell_length_c [4.2382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlI] _chemical_formula_sum '[Tl1 I1]' _cell_volume [76.1288] _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 1 0.0000 0.0000 0.0000 1 I I1 1 0.5000 0.5000 0.5000 1 ]
mp-23197
0.596
0.0182
K2Sn(AuS2)2
data_[K4Sn2Au4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5074] _cell_length_b [8.4675] _cell_length_c [9.3551] _cell_angle_alpha [71.6243] _cell_angle_beta [82.0923] _cell_angle_gamma [67.7515] _symmetry_Int_Tables_number [2] _chemical_formula_structural [K2Sn(AuS2)2] _chemical_formula_sum '[K4 Sn2 Au4 S8]' _cell_volume [522.2477] _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 0.0270 0.2528 0.0768 1 K K1 2 0.2176 0.1883 0.5790 1 Sn Sn2 2 0.3770 0.7190 0.1955 1 Au Au3 2 0.2627 0.6682 0.5768 1 Au Au4 2 0.4672 0.2876 0.1680 1 S S5 2 0.2161 0.5017 0.2542 1 S S6 2 0.2392 0.9090 0.3647 1 S S7 2 0.2755 0.4186 0.7773 1 S S8 2 0.2930 0.9142 0.9390 1 ]
mp-557121
5.017
0.1532
Rb2SnO2
data_[Rb8Sn4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.7771] _cell_length_b [7.5125] _cell_length_c [11.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Rb2SnO2] _chemical_formula_sum '[Rb8 Sn4 O8]' _cell_volume [488.3903] _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 0.0060 0.1065 0.0834 1 Rb Rb1 4 0.0081 0.6456 0.7389 1 Sn Sn2 4 0.0021 0.6105 0.0589 1 O O3 4 0.0127 0.4161 0.9367 1 O O4 4 0.1561 0.3028 0.5473 1 ]
mp-27931
3.726
0.1137
BaTeS3
data_[Ba4Te4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5650] _cell_length_b [6.9861] _cell_length_c [11.0757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaTeS3] _chemical_formula_sum '[Ba4 Te4 S12]' _cell_volume [585.3497] _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 0.2437 0.7500 0.9138 1 Te Te1 4 0.0204 0.2500 0.7450 1 S S2 8 0.1220 0.0119 0.1592 1 S S3 4 0.1273 0.7500 0.4432 1 ]
mp-27499
4.895
0.1494
Fe3H4(OF4)2
data_[Fe6H8O4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7396] _cell_length_b [7.6207] _cell_length_c [7.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe3H4(OF4)2] _chemical_formula_sum '[Fe6 H8 O4 F16]' _cell_volume [391.2108] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2500 0.2500 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 H H2 8 0.2042 0.3958 0.0844 1 O O3 4 0.2438 0.5000 0.0343 1 F F4 8 0.1302 0.2069 0.2102 1 F F5 4 0.0000 0.2057 0.5000 1 F F6 4 0.1827 0.5000 0.4388 1 ]
mp-696951
11.548
0.3525
Sr4Al6TeO12
data_[Sr8Al12Te2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.4697] _cell_length_b [9.4697] _cell_length_c [9.4697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Sr4Al6TeO12] _chemical_formula_sum '[Sr8 Al12 Te2 O24]' _cell_volume [849.1861] _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 8 0.2040 0.2040 0.7960 1 Al Al1 12 0.0000 0.2500 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 O O3 24 0.0391 0.3447 0.3447 1 ]
mp-9392
0.214
0.0065
Mn2In2O7
data_[Mn16In16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.7293] _cell_length_b [9.7293] _cell_length_c [9.7293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mn2In2O7] _chemical_formula_sum '[Mn16 In16 O56]' _cell_volume [920.9721] _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 [ Mn Mn0 16 0.1250 0.1250 0.6250 1 In In1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2949 1 O O3 8 0.0000 0.0000 0.0000 1 ]
mp-505751
6.051
0.1847
SnTe
data_[Sn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3716] _cell_length_b [6.3716] _cell_length_c [6.3716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SnTe] _chemical_formula_sum '[Sn4 Te4]' _cell_volume [258.6729] _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 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
mp-1883
2.588
0.079
Li2VSiO5
data_[Li4V2Si2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 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 [6.4250] _cell_length_b [6.4250] _cell_length_c [4.5403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Li2VSiO5] _chemical_formula_sum '[Li4 V2 Si2 O10]' _cell_volume [187.4283] _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 4 0.2500 0.2500 0.5000 1 V V1 2 0.0000 0.5000 0.9166 1 Si Si2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.2055 0.7833 1 O O4 2 0.0000 0.5000 0.2869 1 ]
mp-18860
0.009
0.0003
NaVPO5
data_[Na4V4P4O20] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4492] _cell_length_b [6.4878] _cell_length_c [7.8354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaVPO5] _chemical_formula_sum '[Na4 V4 P4 O20]' _cell_volume [378.6777] _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 V V1 4 0.1688 0.7500 0.7130 1 P P2 4 0.1242 0.2500 0.6057 1 O O3 8 0.1359 0.0590 0.7250 1 O O4 4 0.0564 0.7500 0.4916 1 O O5 4 0.1038 0.2500 0.1794 1 O O6 4 0.2158 0.7500 0.9774 1 ]
mp-760911
3.779
0.1154
InSe
data_[In4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0473] _cell_length_b [4.0473] _cell_length_c [18.0521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [InSe] _chemical_formula_sum '[In4 Se4]' _cell_volume [256.0912] _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 2 0.0000 0.0000 0.4226 1 In In1 2 0.3333 0.6667 0.9226 1 Se Se2 2 0.3333 0.6667 0.6470 1 Se Se3 2 0.6667 0.3333 0.8530 1 ]
mp-1079260
24.879
0.7595
CsBr2F
data_[Cs1Br2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2784] _cell_length_b [4.2784] _cell_length_c [7.2995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBr2F] _chemical_formula_sum '[Cs1 Br2 F1]' _cell_volume [133.6134] _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 Br Br1 2 0.5000 0.5000 0.3371 1 F F2 1 0.5000 0.5000 0.0000 1 ]
mp-28650
1.532
0.0468
PPdSe
data_[P8Pd8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.1978] _cell_length_b [5.8423] _cell_length_c [5.8783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [PPdSe] _chemical_formula_sum '[P8 Pd8 Se8]' _cell_volume [487.5873] _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 [ P P0 8 0.0762 0.3759 0.7841 1 Pd Pd1 8 0.1059 0.2598 0.1525 1 Se Se2 8 0.1520 0.1348 0.5390 1 ]
mp-3123
20.598
0.6288
Tl2SnHgTe4
data_[Tl4Sn2Hg2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.6719] _cell_length_b [8.6719] _cell_length_c [7.3368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tl2SnHgTe4] _chemical_formula_sum '[Tl4 Sn2 Hg2 Te8]' _cell_volume [551.7423] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.0000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 Te Te3 8 0.1805 0.1805 0.2380 1 ]
mp-570051
12.4
0.3785
Na2Te4MoO12
data_[Na8Te16Mo4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.5316] _cell_length_b [5.9499] _cell_length_c [11.4720] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2222] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na2Te4MoO12] _chemical_formula_sum '[Na8 Te16 Mo4 O48]' _cell_volume [1154.6741] _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 0.2102 0.2270 0.7639 1 Te Te1 8 0.0947 0.2251 0.0964 1 Te Te2 8 0.1566 0.3273 0.4334 1 Mo Mo3 4 0.0000 0.3380 0.7500 1 O O4 8 0.0107 0.3769 0.1341 1 O O5 8 0.0234 0.1514 0.6437 1 O O6 8 0.1111 0.3976 0.8380 1 O O7 8 0.1591 0.1545 0.2530 1 O O8 8 0.1624 0.4888 0.0893 1 O O9 8 0.2410 0.0751 0.5709 1 ]
mp-541918
0.666
0.0203
Fe(SiP)4
data_[Fe1Si4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8685] _cell_length_b [5.5377] _cell_length_c [6.0547] _cell_angle_alpha [85.3681] _cell_angle_beta [68.3763] _cell_angle_gamma [70.4100] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Fe(SiP)4] _chemical_formula_sum '[Fe1 Si4 P4]' _cell_volume [142.7922] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.9996 0.9999 0.0000 1 Si Si1 1 0.2382 0.3383 0.4311 1 Si Si2 1 0.3459 0.5992 0.8852 1 Si Si3 1 0.6804 0.7770 0.2171 1 Si Si4 1 0.8466 0.9713 0.6972 1 P P5 1 0.1564 0.0115 0.3093 1 P P6 1 0.3291 0.2192 0.7684 1 P P7 1 0.6335 0.3999 0.1180 1 P P8 1 0.7635 0.6420 0.5646 1 ]
mp-9198
19.199
0.5861
NbSbO4
data_[Nb4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.6081] _cell_length_b [11.9131] _cell_length_c [5.0163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [NbSbO4] _chemical_formula_sum '[Nb4 Sb4 O16]' _cell_volume [335.1401] _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 0.1336 0.2500 0.7500 1 Sb Sb1 4 0.2500 0.0000 0.1928 1 O O2 8 0.0762 0.0946 0.9203 1 O O3 8 0.1557 0.6971 0.0097 1 ]
mp-3612
0.707
0.0216
HS8N
data_[H4S32N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [13.7620] _cell_length_b [8.5180] _cell_length_c [9.1282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [HS8N] _chemical_formula_sum '[H4 S32 N4]' _cell_volume [1070.0536] _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 [ H H0 4 0.0336 0.2013 0.4594 1 S S1 4 0.0006 0.4557 0.2141 1 S S2 4 0.0593 0.6646 0.2925 1 S S3 4 0.0715 0.9811 0.5953 1 S S4 4 0.0993 0.7961 0.1114 1 S S5 4 0.1473 0.5416 0.7524 1 S S6 4 0.1503 0.0749 0.7667 1 S S7 4 0.2113 0.4061 0.5897 1 S S8 4 0.2342 0.2038 0.1860 1 N N9 4 0.0008 0.8743 0.0296 1 ]
mp-29491
0.667
0.0204
CrCuS2
data_[Cr3Cu3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5122] _cell_length_b [3.5122] _cell_length_c [18.3286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrCuS2] _chemical_formula_sum '[Cr3 Cu3 S6]' _cell_volume [195.7972] _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 0.0000 0.0000 0.9995 1 Cu Cu1 3 0.0000 0.0000 0.1460 1 S S2 3 0.0000 0.0000 0.2654 1 S S3 3 0.0000 0.0000 0.7454 1 ]
mp-5862
20.159
0.6154
CsCrClO3
data_[Cs4Cr4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Pnma] _cell_length_a [10.2220] _cell_length_b [6.1975] _cell_length_c [9.0123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsCrClO3] _chemical_formula_sum '[Cs4 Cr4 Cl4 O12]' _cell_volume [570.9309] _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 0.2075 0.2500 0.1178 1 Cr Cr1 4 0.0169 0.2500 0.7371 1 Cl Cl2 4 0.1095 0.2500 0.5171 1 O O3 8 0.0623 0.0344 0.8264 1 O O4 4 0.1409 0.7500 0.2848 1 ]
mp-560270
0.0
0.0
NbBiO4
data_[Nb4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5434] _cell_length_b [7.6884] _cell_length_c [7.9368] _cell_angle_alpha [101.4276] _cell_angle_beta [90.1505] _cell_angle_gamma [92.7623] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NbBiO4] _chemical_formula_sum '[Nb4 Bi4 O16]' _cell_volume [331.1550] _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 2 0.2212 0.3458 0.6784 1 Nb Nb1 2 0.2471 0.3247 0.1783 1 Bi Bi2 2 0.2346 0.8787 0.6244 1 Bi Bi3 2 0.2868 0.8325 0.1249 1 O O4 2 0.0081 0.8958 0.3235 1 O O5 2 0.0403 0.8288 0.8651 1 O O6 2 0.0852 0.5560 0.2201 1 O O7 2 0.1432 0.3217 0.4442 1 O O8 2 0.3131 0.3292 0.9475 1 O O9 2 0.4330 0.5505 0.7105 1 O O10 2 0.4453 0.1064 0.1777 1 O O11 2 0.4620 0.1567 0.6407 1 ]
mp-555100
0.467
0.0143
NiF3
data_[Ni6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.7532] _cell_length_b [4.7532] _cell_length_c [12.9652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NiF3] _chemical_formula_sum '[Ni6 F18]' _cell_volume [253.6815] _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 [ Ni Ni0 3 -0.0000 0.0000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0134 0.3665 0.7474 1 ]
mp-614777
9.382
0.2864
TlV2AgO6
data_[Tl4V8Ag4O24] 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 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 [11.0307] _cell_length_b [10.4711] _cell_length_c [5.9891] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0056] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TlV2AgO6] _chemical_formula_sum '[Tl4 V8 Ag4 O24]' _cell_volume [668.1673] _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 4 0.0000 0.2847 0.7500 1 V V1 8 0.2145 0.4183 0.2825 1 Ag Ag2 4 0.0000 0.1039 0.2500 1 O O3 8 0.1256 0.0812 0.6440 1 O O4 8 0.1582 0.2696 0.2270 1 O O5 8 0.1592 0.4897 0.5166 1 ]
mp-18853
2.119
0.0647
CoH12(BrO3)2
data_[Co2H24Br4O12] 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 [11.0685] _cell_length_b [7.2205] _cell_length_c [7.1450] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7986] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CoH12(BrO3)2] _chemical_formula_sum '[Co2 H24 Br4 O12]' _cell_volume [463.1476] _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 0.5000 1 H H1 8 0.0457 0.2616 0.2808 1 H H2 8 0.1102 0.3055 0.7682 1 H H3 4 0.1913 0.0000 0.0504 1 H H4 4 0.2306 0.5000 0.6790 1 Br Br5 4 0.2164 0.5000 0.3428 1 O O6 8 0.0428 0.2014 0.7441 1 O O7 4 0.2115 0.5000 0.7986 1 ]
mp-510271
2.507
0.0765
HgCl
data_[Hg4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5291] _cell_length_b [4.5291] _cell_length_c [11.0438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HgCl] _chemical_formula_sum '[Hg4 Cl4]' _cell_volume [226.5347] _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 0.1167 1 Cl Cl1 4 0.0000 0.0000 0.3384 1 ]
mp-22897
0.0
0.0
Mn2V2O7
data_[Mn4V4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3721] _cell_length_b [8.7218] _cell_length_c [5.0088] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7284] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2V2O7] _chemical_formula_sum '[Mn4 V4 O14]' _cell_volume [272.5587] _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 [ Mn Mn0 4 0.0000 0.3147 0.0000 1 V V1 4 0.2475 0.0000 0.3962 1 O O2 8 0.2298 0.1681 0.2034 1 O O3 4 0.0779 0.5000 0.2782 1 O O4 2 0.0000 0.0000 0.5000 1 ]
mp-19142
27.271
0.8325
Rb2CuCl3
data_[Rb8Cu4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5522] _cell_length_b [4.2011] _cell_length_c [12.9883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2CuCl3] _chemical_formula_sum '[Rb8 Cu4 Cl12]' _cell_volume [684.9131] _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 0.0132 0.2500 0.8267 1 Rb Rb1 4 0.1726 0.2500 0.4744 1 Cu Cu2 4 0.2437 0.7500 0.6914 1 Cl Cl3 4 0.0660 0.7500 0.6403 1 Cl Cl4 4 0.1402 0.2500 0.0523 1 Cl Cl5 4 0.2276 0.7500 0.2775 1 ]
mp-640053
3.37
0.1029
Ag2Te(H2O3)2
data_[Ag16Te8H32O48] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [6.5358] _cell_length_b [18.7833] _cell_length_c [9.1088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Ag2Te(H2O3)2] _chemical_formula_sum '[Ag16 Te8 H32 O48]' _cell_volume [1118.2472] _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 16 0.0266 0.4223 0.5145 1 Te Te1 8 0.0000 0.0000 0.4974 1 H H2 16 0.0290 0.2601 0.5136 1 H H3 16 0.1211 0.1195 0.6959 1 O O4 16 0.0678 0.1653 0.7438 1 O O5 16 0.0688 0.2923 0.8875 1 O O6 16 0.0847 0.2959 0.5880 1 ]
mp-1193238
7.863
0.24
Na2S5
data_[Na8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6474] _cell_length_b [14.5105] _cell_length_c [5.7907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Na2S5] _chemical_formula_sum '[Na8 S20]' _cell_volume [642.5746] _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 Na Na1 4 0.0523 0.2500 0.7983 1 S S2 8 0.0427 0.6341 0.6101 1 S S3 8 0.2033 0.6027 0.3358 1 S S4 4 0.1421 0.7500 0.7714 1 ]
mp-28127
5.674
0.1732
CsZn4P3
data_[Cs1Zn4P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0544] _cell_length_b [4.0544] _cell_length_c [10.4325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZn4P3] _chemical_formula_sum '[Cs1 Zn4 P3]' _cell_volume [171.4879] _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 0.5000 1 Zn Zn1 4 0.0000 0.5000 0.1516 1 P P2 2 0.5000 0.5000 0.2733 1 P P3 1 0.0000 0.0000 0.0000 1 ]
mp-1101093
11.237
0.343
CuH6(NCl)2
data_[Cu4H24N8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6411] _cell_length_b [10.5065] _cell_length_c [6.0121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CuH6(NCl)2] _chemical_formula_sum '[Cu4 H24 N8 Cl8]' _cell_volume [482.6634] _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 0.0000 0.1123 0.7500 1 H H1 16 0.1884 0.3423 0.1131 1 H H2 8 0.1917 0.4793 0.2500 1 N N3 8 0.2392 0.3874 0.2500 1 Cl Cl4 4 0.0000 0.1122 0.2500 1 Cl Cl5 4 0.0000 0.3398 0.7500 1 ]
mp-862687
4.088
0.1248
Ag2HgSI2
data_[Ag8Hg4S4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [14.1237] _cell_length_b [7.6824] _cell_length_c [7.3177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ag2HgSI2] _chemical_formula_sum '[Ag8 Hg4 S4 I8]' _cell_volume [794.0029] _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 8 0.1616 0.3441 0.7298 1 Hg Hg1 4 0.0000 0.0244 0.0858 1 S S2 4 0.0000 0.2029 0.8149 1 I I3 8 0.1592 0.2972 0.3328 1 ]
mp-556866
15.042
0.4592
RbCrCl3
data_[Rb8Cr8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.4690] _cell_length_b [7.1441] _cell_length_c [12.8220] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7646] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [RbCrCl3] _chemical_formula_sum '[Rb8 Cr8 Cl24]' _cell_volume [1140.8468] _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 [ Rb Rb0 4 0.1635 0.4547 0.6229 1 Rb Rb1 4 0.1691 0.4894 0.1200 1 Cr Cr2 4 0.0027 0.9713 0.2503 1 Cr Cr3 2 0.0000 0.0081 0.0000 1 Cr Cr4 2 0.0000 0.9402 0.5000 1 Cl Cl5 4 0.0733 0.7677 0.8890 1 Cl Cl6 4 0.0769 0.1762 0.3894 1 Cl Cl7 4 0.0788 0.2396 0.8934 1 Cl Cl8 4 0.0858 0.7075 0.3981 1 Cl Cl9 4 0.1605 0.9567 0.6607 1 Cl Cl10 4 0.1654 0.9855 0.1583 1 ]
mp-568864
19.129
0.5839
TlH(CO2)2
data_[Tl4H4C8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4496] _cell_length_b [6.6406] _cell_length_c [6.4977] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1511] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TlH(CO2)2] _chemical_formula_sum '[Tl4 H4 C8 O16]' _cell_volume [449.0635] _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 4 0.1919 0.5450 0.4371 1 H H1 4 0.3015 0.0692 0.4437 1 C C2 4 0.0568 0.0457 0.4448 1 C C3 4 0.4908 0.0840 0.4170 1 O O4 4 0.0314 0.1682 0.2985 1 O O5 4 0.1691 0.5138 0.0137 1 O O6 4 0.3711 0.1441 0.3703 1 O O7 4 0.4179 0.6548 0.1640 1 ]
mp-1195442
0.0
0.0
Ba4Li2(CdAs2)3
data_[Ba16Li8Cd12As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6643] _cell_length_b [20.6364] _cell_length_c [17.3746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ba4Li2(CdAs2)3] _chemical_formula_sum '[Ba16 Li8 Cd12 As24]' _cell_volume [1672.3882] _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 8 0.0000 0.0166 0.6216 1 Ba Ba1 8 0.0000 0.1732 0.0697 1 Li Li2 4 0.0000 0.1491 0.7500 1 Li Li3 4 0.0000 0.4361 0.7500 1 Cd Cd4 8 0.0000 0.3510 0.1234 1 Cd Cd5 4 0.0000 0.2961 0.7500 1 As As6 8 0.0000 0.2196 0.6176 1 As As7 8 0.0000 0.4397 0.5133 1 As As8 4 0.0000 0.1195 0.2500 1 As As9 4 0.0000 0.4319 0.2500 1 ]
mp-1192557
26.455
0.8076
CoO
data_[Co4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.5031] _cell_length_b [4.5031] _cell_length_c [4.5031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoO] _chemical_formula_sum '[Co4 O4]' _cell_volume [91.3142] _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 [ Co Co0 4 0.2500 0.2500 0.2500 1 O O1 4 0.0000 0.0000 0.0000 1 ]
mp-22408
23.761
0.7253
KGaI4
data_[K4Ga4I16] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3204] _cell_length_b [8.0376] _cell_length_c [16.2976] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4609] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KGaI4] _chemical_formula_sum '[K4 Ga4 I16]' _cell_volume [1084.9672] _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 0.2582 0.5007 0.3599 1 Ga Ga1 4 0.2443 0.1422 0.1391 1 I I2 4 0.0148 0.1520 0.6600 1 I I3 4 0.1400 0.6450 0.5902 1 I I4 4 0.4177 0.1093 0.2777 1 I I5 4 0.4213 0.2390 0.5319 1 ]
mp-29402
0.628
0.0192
Ca3N2
data_[Ca18N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.1783] _cell_length_b [6.1783] _cell_length_c [16.5700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ca3N2] _chemical_formula_sum '[Ca18 N12]' _cell_volume [547.7650] _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 [ Ca Ca0 18 0.0000 0.2993 0.7500 1 N N1 12 0.0000 0.0000 0.1463 1 ]
mp-1047
21.096
0.644
ReCl3
data_[Re18Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.2920] _cell_length_b [10.2920] _cell_length_c [21.6221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReCl3] _chemical_formula_sum '[Re18 Cl54]' _cell_volume [1983.4727] _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 [ Re Re0 18 0.0786 0.1572 0.2769 1 Cl Cl1 18 0.0207 0.5104 0.3882 1 Cl Cl2 18 0.1055 0.2110 0.1749 1 Cl Cl3 18 0.1060 0.2121 0.3848 1 ]
mp-23174
30.203
0.922
Na4IrO4
data_[Na8Ir2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.0816] _cell_length_b [7.0816] _cell_length_c [4.6976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Na4IrO4] _chemical_formula_sum '[Na8 Ir2 O8]' _cell_volume [235.5821] _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 8 0.0903 0.3038 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 O O2 8 0.0858 0.2577 0.0000 1 ]
mp-28698
0.568
0.0173
Ba2SnS4
data_[Ba8Sn4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5868] _cell_length_b [8.6502] _cell_length_c [12.1266] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7896] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba2SnS4] _chemical_formula_sum '[Ba8 Sn4 S16]' _cell_volume [830.4175] _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 0.0413 0.6927 0.8501 1 Ba Ba1 4 0.4253 0.6234 0.6650 1 Sn Sn2 4 0.2999 0.1882 0.4905 1 S S3 4 0.0884 0.1183 0.9460 1 S S4 4 0.2468 0.5146 0.1075 1 S S5 4 0.2697 0.1021 0.2957 1 S S6 4 0.4289 0.6936 0.4026 1 ]
mp-541832
5.112
0.1561
PbS
data_[Pb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5620] _cell_length_b [4.2727] _cell_length_c [6.0771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbS] _chemical_formula_sum '[Pb4 S4]' _cell_volume [222.3170] _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 0.1235 0.7500 0.7357 1 S S1 4 0.1516 0.7500 0.2053 1 ]
mp-1091375
27.946
0.8531
Nb2Zn4O9
data_[Nb4Zn8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [5.2604] _cell_length_b [5.2604] _cell_length_c [14.3824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Nb2Zn4O9] _chemical_formula_sum '[Nb4 Zn8 O18]' _cell_volume [344.6649] _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 [ Nb Nb0 4 0.0000 0.0000 0.1391 1 Zn Zn1 4 0.3333 0.6667 0.0142 1 Zn Zn2 4 0.3333 0.6667 0.7946 1 O O3 12 0.0197 0.3396 0.9165 1 O O4 6 0.0000 0.2859 0.2500 1 ]
mp-17808
0.463
0.0141
AlTeI7
data_[Al2Te2I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.4703] _cell_length_b [7.3125] _cell_length_c [16.4459] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2220] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [AlTeI7] _chemical_formula_sum '[Al2 Te2 I14]' _cell_volume [874.5762] _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 [ Al Al0 2 0.7116 0.0089 0.3446 1 Te Te1 2 0.9996 0.4104 0.4993 1 I I2 2 0.0367 0.1181 0.3424 1 I I3 2 0.2130 0.1689 0.6094 1 I I4 2 0.2826 0.3810 0.9687 1 I I5 2 0.4903 0.1589 0.2212 1 I I6 2 0.6367 0.1232 0.4805 1 I I7 2 0.6803 0.3364 0.8340 1 I I8 2 0.8871 0.3767 0.1154 1 ]
mp-29407
8.999
0.2747
AuCl3
data_[Au4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6250] _cell_length_b [11.0732] _cell_length_c [6.6718] _cell_angle_alpha [90.0000] _cell_angle_beta [114.3600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AuCl3] _chemical_formula_sum '[Au4 Cl12]' _cell_volume [445.8714] _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 [ Au Au0 4 0.0427 0.5871 0.7300 1 Cl Cl1 4 0.1835 0.1597 0.6199 1 Cl Cl2 4 0.2592 0.5045 0.5596 1 Cl Cl3 4 0.3414 0.6702 0.0023 1 ]
mp-27647
9.745
0.2975
K2ReBr6
data_[K8Re4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4376] _cell_length_b [10.4376] _cell_length_c [10.4376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2ReBr6] _chemical_formula_sum '[K8 Re4 Br24]' _cell_volume [1137.1038] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Br Br2 24 0.0000 0.0000 0.2417 1 ]
mp-23021
0.811
0.0248
Ba3TaAs3O
data_[Ba12Ta4As12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8076] _cell_length_b [11.1999] _cell_length_c [13.6237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba3TaAs3O] _chemical_formula_sum '[Ba12 Ta4 As12 O4]' _cell_volume [1038.7354] _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 8 0.2436 0.0452 0.1311 1 Ba Ba1 4 0.2266 0.7500 0.3717 1 Ta Ta2 4 0.1621 0.7500 0.9546 1 As As3 8 0.2367 0.0568 0.3827 1 As As4 4 0.2278 0.7500 0.1326 1 O O5 4 0.1119 0.2500 0.0530 1 ]
mp-18090
27.216
0.8308
RbFe(MoO4)2
data_[Rb1Fe1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.7186] _cell_length_b [5.7186] _cell_length_c [7.9097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [RbFe(MoO4)2] _chemical_formula_sum '[Rb1 Fe1 Mo2 O8]' _cell_volume [224.0072] _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 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.3333 0.6667 0.7803 1 O O3 6 0.1128 0.3228 0.8492 1 O O4 2 0.3333 0.6667 0.5589 1 ]
mp-563010
0.139
0.0042
Rb7Au5O2
data_[Rb14Au10O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6909] _cell_length_b [9.3497] _cell_length_c [16.5391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb7Au5O2] _chemical_formula_sum '[Rb14 Au10 O4]' _cell_volume [880.0262] _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 8 0.0000 0.2215 0.1672 1 Rb Rb1 4 0.0000 0.2894 0.5000 1 Rb Rb2 2 0.0000 0.5000 0.0000 1 Au Au3 4 0.0000 0.0000 0.3472 1 Au Au4 4 0.0000 0.5000 0.3069 1 Au Au5 2 0.0000 0.0000 0.0000 1 O O6 4 0.0000 0.2153 0.0000 1 ]
mp-510076
15.159
0.4628
KZrCuSe3
data_[K4Zr4Cu4Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9073] _cell_length_b [14.9547] _cell_length_c [10.2418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KZrCuSe3] _chemical_formula_sum '[K4 Zr4 Cu4 Se12]' _cell_volume [598.4561] _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 0.2507 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.4685 0.2500 1 Se Se3 8 0.0000 0.3776 0.0541 1 Se Se4 4 0.0000 0.0683 0.2500 1 ]
mp-9318
27.735
0.8467
LiBiO2
data_[Li2Bi2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.4428] _cell_length_b [3.4428] _cell_length_c [9.2890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiBiO2] _chemical_formula_sum '[Li2 Bi2 O4]' _cell_volume [110.0985] _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 0.5000 1 Bi Bi1 2 0.0000 0.5000 0.1841 1 O O2 2 0.0000 0.5000 0.4047 1 O O3 2 0.0000 0.5000 0.8250 1 ]
mp-1205315
26.32
0.8035
Mg(B6C)2
data_[Mg4B48C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6043] _cell_length_b [9.8069] _cell_length_c [7.9181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Mg(B6C)2] _chemical_formula_sum '[Mg4 B48 C8]' _cell_volume [435.1902] _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 0.2500 0.6372 1 B B1 16 0.1615 0.0640 0.8395 1 B B2 16 0.2396 0.0850 0.4480 1 B B3 8 0.0000 0.0937 0.1814 1 B B4 8 0.0000 0.1671 0.9793 1 C C5 8 0.0000 0.1619 0.3709 1 ]
mp-568803
2.306
0.0704
FeAs2
data_[Fe2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.2461] _cell_length_b [5.9602] _cell_length_c [2.8739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [FeAs2] _chemical_formula_sum '[Fe2 As4]' _cell_volume [89.8602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 As As1 4 0.1788 0.3628 0.0000 1 ]
mp-2008
22.761
0.6948
Li2ZrN2
data_[Li2Zr1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.2783] _cell_length_b [3.2783] _cell_length_c [5.4338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2ZrN2] _chemical_formula_sum '[Li2 Zr1 N2]' _cell_volume [50.5748] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.6164 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.2231 1 ]
mp-3216
1.59
0.0485
MnVCuO4
data_[Mn4V4Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [Cmcm] _cell_length_a [5.9245] _cell_length_b [8.8752] _cell_length_c [6.4384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MnVCuO4] _chemical_formula_sum '[Mn4 V4 Cu4 O16]' _cell_volume [338.5387] _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 0.5000 0.0000 1 V V1 4 0.0000 0.1391 0.7500 1 Cu Cu2 4 0.0000 0.1763 0.2500 1 O O3 8 0.0000 0.2529 0.5296 1 O O4 8 0.2460 0.0205 0.7500 1 ]
mp-510459
25.252
0.7709
Rb2TiCl6
data_[Rb8Ti4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9929] _cell_length_b [9.9929] _cell_length_c [9.9929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TiCl6] _chemical_formula_sum '[Rb8 Ti4 Cl24]' _cell_volume [997.8645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2353 1 ]
mp-27827
1.324
0.0404
Cs4BiSbCl12
data_[Cs16Bi4Sb4Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.8443] _cell_length_b [10.8443] _cell_length_c [21.7798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Cs4BiSbCl12] _chemical_formula_sum '[Cs16 Bi4 Sb4 Cl48]' _cell_volume [2561.3029] _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 16 0.2196 0.2500 0.6250 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 Cl Cl3 16 0.0000 0.2234 0.0005 1 Cl Cl4 16 0.0000 0.2481 0.7545 1 Cl Cl5 8 0.0000 0.0000 0.1111 1 Cl Cl6 8 0.0000 0.0000 0.3746 1 ]
mp-23583
22.524
0.6876
BCl(OF2)2
data_[B4Cl4O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.5303] _cell_length_b [8.8398] _cell_length_c [9.7656] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [BCl(OF2)2] _chemical_formula_sum '[B4 Cl4 O8 F16]' _cell_volume [466.5401] _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 [ B B0 4 0.0115 0.4309 0.9825 1 Cl Cl1 4 0.4979 0.4305 0.2492 1 O O2 4 0.0388 0.0779 0.1994 1 O O3 4 0.0792 0.1961 0.6803 1 F F4 4 0.0653 0.4278 0.1343 1 F F5 4 0.2349 0.4468 0.9384 1 F F6 4 0.3564 0.0609 0.9402 1 F F7 4 0.3860 0.2005 0.4303 1 ]
mp-557856
0.293
0.0089
AsAuO4
data_[As4Au4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0477] _cell_length_b [5.8503] _cell_length_c [7.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AsAuO4] _chemical_formula_sum '[As4 Au4 O16]' _cell_volume [367.6846] _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 0.0646 0.2500 1 Au Au1 4 0.2500 0.2500 0.0000 1 O O2 8 0.0204 0.2298 0.0732 1 O O3 8 0.1815 0.0881 0.7811 1 ]
mp-1095378
1.123
0.0343
V2O3
data_[V12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.9735] _cell_length_b [4.9735] _cell_length_c [14.0036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [V2O3] _chemical_formula_sum '[V12 O18]' _cell_volume [299.9769] _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 12 0.0000 0.0000 0.1554 1 O O1 18 0.0000 0.3131 0.7500 1 ]
mp-18937
3.568
0.1089
MnMoO4
data_[Mn2Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [4.7490] _cell_length_b [5.7295] _cell_length_c [4.9515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5915] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [MnMoO4] _chemical_formula_sum '[Mn2 Mo2 O8]' _cell_volume [134.7191] _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 [ Mn Mn0 2 0.0000 0.1820 0.7500 1 Mo Mo1 2 0.5000 0.3148 0.2500 1 O O2 4 0.2451 0.1232 0.1006 1 O O3 4 0.2846 0.3942 0.5577 1 ]
mp-19455
17.199
0.525
CrBrO
data_[Cr2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.3527] _cell_length_b [3.9488] _cell_length_c [8.8693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CrBrO] _chemical_formula_sum '[Cr2 Br2 O2]' _cell_volume [117.4197] _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 0.5945 1 Br Br1 2 0.0000 0.5000 0.1943 1 O O2 2 0.0000 0.5000 0.5457 1 ]
mp-27842
0.0
0.0
Zn(GaS2)2
data_[Zn1Ga2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [5.1945] _cell_length_b [5.1945] _cell_length_c [5.3687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Zn(GaS2)2] _chemical_formula_sum '[Zn1 Ga2 S4]' _cell_volume [144.8639] _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 0.0000 1 Ga Ga1 2 0.0000 0.5000 0.5000 1 S S2 4 0.2623 0.2623 0.2448 1 ]
mp-1078049
4.119
0.1257
KNiIO6
data_[K1Ni1I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.0211] _cell_length_b [5.0211] _cell_length_c [6.1173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KNiIO6] _chemical_formula_sum '[K1 Ni1 I1 O6]' _cell_volume [133.5624] _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 Ni Ni1 1 0.3333 0.6667 0.5000 1 I I2 1 0.6667 0.3333 0.5000 1 O O3 6 0.0024 0.3788 0.6750 1 ]
mp-550959
5.171
0.1579
K3GeS3
data_[K12Ge4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7099] _cell_length_b [12.4111] _cell_length_c [8.1987] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3GeS3] _chemical_formula_sum '[K12 Ge4 S12]' _cell_volume [794.0583] _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 0.3322 0.5000 1 K K1 4 0.2163 0.0000 0.6853 1 K K2 4 0.2500 0.2500 0.0000 1 Ge Ge3 4 0.1183 0.0000 0.1560 1 S S4 8 0.0966 0.1468 0.3003 1 S S5 4 0.1314 0.5000 0.8575 1 ]
mp-14434
2.474
0.0755
CsAg2BiS3
data_[Cs4Ag8Bi4S12] 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 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.6126] _cell_length_b [8.3095] _cell_length_c [7.0605] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6157] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsAg2BiS3] _chemical_formula_sum '[Cs4 Ag8 Bi4 S12]' _cell_volume [787.4199] _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 0.1793 0.1149 0.8151 1 Ag Ag1 4 0.0870 0.7481 0.0297 1 Ag Ag2 4 0.2682 0.6402 0.8490 1 Bi Bi3 4 0.4987 0.1320 0.2568 1 S S4 4 0.0897 0.5538 0.7775 1 S S5 4 0.3777 0.6440 0.5487 1 S S6 4 0.3826 0.1281 0.5442 1 ]
mp-1193928
18.938
0.5781
SrP3
data_[Sr8P24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5356] _cell_length_b [7.4370] _cell_length_c [8.6165] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8718] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrP3] _chemical_formula_sum '[Sr8 P24]' _cell_volume [717.6576] _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 [ Sr Sr0 4 0.0427 0.0000 0.7404 1 Sr Sr1 4 0.2067 0.5000 0.7769 1 P P2 8 0.0972 0.2636 0.0238 1 P P3 8 0.1515 0.2479 0.4867 1 P P4 4 0.0852 0.5000 0.3662 1 P P5 4 0.1720 0.5000 0.1605 1 ]
mp-569867
22.584
0.6894
Ba2SiSe4
data_[Ba4Si2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9701] _cell_length_b [7.1129] _cell_length_c [9.3002] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2SiSe4] _chemical_formula_sum '[Ba4 Si2 Se8]' _cell_volume [436.3233] _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 0.2088 0.2500 0.5411 1 Ba Ba1 2 0.2912 0.2500 0.0788 1 Si Si2 2 0.2018 0.7500 0.2858 1 Se Se3 4 0.0064 0.5024 0.7753 1 Se Se4 2 0.3530 0.7500 0.5433 1 Se Se5 2 0.4129 0.7500 0.1432 1 ]
mp-14447
2.444
0.0746
KBaPSe4
data_[K4Ba4P4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.7145] _cell_length_b [7.1202] _cell_length_c [10.3159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KBaPSe4] _chemical_formula_sum '[K4 Ba4 P4 Se16]' _cell_volume [933.8927] _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 0.1304 0.2500 0.3334 1 Ba Ba1 4 0.1421 0.2500 0.8807 1 P P2 4 0.1735 0.7500 0.1044 1 Se Se3 8 0.2230 0.5014 0.6060 1 Se Se4 4 0.0762 0.7500 0.9243 1 Se Se5 4 0.0805 0.7500 0.2868 1 ]
mp-18156
13.171
0.4021
Sr2TaCrO6
data_[Sr8Ta4Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9935] _cell_length_b [7.9935] _cell_length_c [7.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2TaCrO6] _chemical_formula_sum '[Sr8 Ta4 Cr4 O24]' _cell_volume [510.7516] _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 Ta Ta1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2509 1 ]
mp-31624
0.0
0.0
Cs2VAgS4
data_[Cs16V8Ag8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.8759] _cell_length_b [14.4000] _cell_length_c [24.8435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2VAgS4] _chemical_formula_sum '[Cs16 V8 Ag8 S32]' _cell_volume [2102.0901] _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 [ Cs Cs0 16 0.0000 0.0000 0.3219 1 V V1 8 0.0000 0.0000 0.5000 1 Ag Ag2 8 0.0000 0.0000 0.0000 1 S S3 32 0.0472 0.1594 0.8018 1 ]
mp-8684
17.22
0.5257
Nb(SeCl)2
data_[Nb2Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4120] _cell_length_b [6.5866] _cell_length_c [7.6327] _cell_angle_alpha [66.4209] _cell_angle_beta [69.2779] _cell_angle_gamma [60.9375] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Nb(SeCl)2] _chemical_formula_sum '[Nb2 Se4 Cl4]' _cell_volume [253.0707] _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 [ Nb Nb0 2 0.1283 0.7427 1.0000 1 Se Se1 2 0.0740 0.1110 0.6801 1 Se Se2 2 0.2693 0.9523 0.1390 1 Cl Cl3 2 0.1521 0.4919 0.7922 1 Cl Cl4 2 0.4286 0.3489 0.2086 1 ]
mp-27361
19.233
0.5871
Rb2Sb4S7
data_[Rb4Sb8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1660] _cell_length_b [12.4043] _cell_length_c [10.8432] _cell_angle_alpha [90.0000] _cell_angle_beta [128.3575] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2Sb4S7] _chemical_formula_sum '[Rb4 Sb8 S14]' _cell_volume [755.8036] _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 0.1440 0.0615 0.3508 1 Sb Sb1 4 0.3298 0.1554 0.0552 1 Sb Sb2 4 0.4027 0.6364 0.6486 1 S S3 4 0.1819 0.2309 0.6595 1 S S4 4 0.3228 0.7006 0.8237 1 S S5 4 0.3841 0.5350 0.2203 1 S S6 2 0.0000 0.0000 0.0000 1 ]
mp-4818
22.998
0.7021
Hf2Ag3F14
data_[Hf4Ag6F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3056] _cell_length_b [6.7106] _cell_length_c [9.0473] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2Ag3F14] _chemical_formula_sum '[Hf4 Ag6 F28]' _cell_volume [564.7372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0908 0.5000 0.2171 1 Ag Ag1 4 0.1873 0.0000 0.3968 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 F F3 8 0.0610 0.2050 0.1637 1 F F4 8 0.1707 0.3233 0.3886 1 F F5 4 0.1109 0.5000 0.7068 1 F F6 4 0.2258 0.0000 0.8781 1 F F7 2 0.0000 0.0000 0.5000 1 F F8 2 0.0000 0.5000 0.0000 1 ]
mp-28550
28.011
0.8551
AgTeO3
data_[Ag8Te8O24] 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 [P2_1/c] _cell_length_a [6.0246] _cell_length_b [11.8267] _cell_length_c [9.2212] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9668] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AgTeO3] _chemical_formula_sum '[Ag8 Te8 O24]' _cell_volume [574.8262] _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 4 0.3925 0.6451 0.9696 1 Ag Ag1 4 0.4281 0.1734 0.7766 1 Te Te2 4 0.0659 0.5758 0.1862 1 Te Te3 4 0.0915 0.1233 0.9918 1 O O4 4 0.0232 0.0877 0.7631 1 O O5 4 0.1129 0.7410 0.0884 1 O O6 4 0.1424 0.1471 0.2242 1 O O7 4 0.2268 0.5372 0.5550 1 O O8 4 0.2315 0.0419 0.5162 1 O O9 4 0.4148 0.1854 0.0613 1 ]
mp-558637
4.85
0.1481
BaHfN2
data_[Ba2Hf2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1324] _cell_length_b [4.1324] _cell_length_c [8.4276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaHfN2] _chemical_formula_sum '[Ba2 Hf2 N4]' _cell_volume [143.9167] _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 0.5000 0.1523 1 Hf Hf1 2 0.0000 0.5000 0.5846 1 N N2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.8190 1 ]
mp-10322
16.26
0.4964
Re(SeCl6)2
data_[Re8Se16Cl96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [12.0789] _cell_length_b [12.9722] _cell_length_c [21.8943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Re(SeCl6)2] _chemical_formula_sum '[Re8 Se16 Cl96]' _cell_volume [3430.6135] _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 [ Re Re0 8 0.0000 0.0000 0.9201 1 Se Se1 16 0.0082 0.2232 0.5025 1 Cl Cl2 16 0.1105 0.1507 0.9214 1 Cl Cl3 16 0.1109 0.4235 0.4977 1 Cl Cl4 16 0.1128 0.1691 0.4268 1 Cl Cl5 16 0.1152 0.1631 0.5768 1 Cl Cl6 16 0.1169 0.4246 0.3456 1 Cl Cl7 16 0.1173 0.3995 0.9974 1 ]
mp-652695
4.912
0.1499
Tl2PdCl4
data_[Tl2Pd1Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.1667] _cell_length_b [7.1667] _cell_length_c [4.2066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2PdCl4] _chemical_formula_sum '[Tl2 Pd1 Cl4]' _cell_volume [216.0596] _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 0.0000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.2285 0.2285 0.0000 1 ]
mp-29889
1.055
0.0322
Cd(GaS2)2
data_[Cd2Ga4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.5912] _cell_length_b [5.5912] _cell_length_c [10.2329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Cd(GaS2)2] _chemical_formula_sum '[Cd2 Ga4 S8]' _cell_volume [319.8915] _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 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.7500 1 S S3 8 0.2273 0.2326 0.6356 1 ]
mp-4452
2.858
0.0872
Rb3AuO
data_[Rb3Au1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5093] _cell_length_b [5.5093] _cell_length_c [5.5093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3AuO] _chemical_formula_sum '[Rb3 Au1 O1]' _cell_volume [167.2230] _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 3 0.0000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
mp-4405
29.105
0.8885
Zr6CI12
data_[Zr18C3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [14.8204] _cell_length_b [14.8204] _cell_length_c [10.3163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Zr6CI12] _chemical_formula_sum '[Zr18 C3 I36]' _cell_volume [1962.3465] _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 18 0.0397 0.8997 0.8740 1 C C1 3 0.0000 -0.0000 0.0000 1 I I2 18 0.0268 0.4396 0.6655 1 I I3 18 0.0505 0.8757 0.3170 1 ]
mp-28345
14.909
0.4551
MnO
data_[Mn4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.4478] _cell_length_b [4.4478] _cell_length_c [4.4478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnO] _chemical_formula_sum '[Mn4 O4]' _cell_volume [87.9914] _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 O O1 4 0.0000 0.0000 0.5000 1 ]
mp-19006
0.071
0.0022
LiMnAsO4
data_[Li4Mn4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.9159] _cell_length_b [6.2464] _cell_length_c [4.9993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiMnAsO4] _chemical_formula_sum '[Li4 Mn4 As4 O16]' _cell_volume [340.8767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.2234 0.2500 0.5102 1 As As2 4 0.0909 0.7500 0.5710 1 O O3 8 0.1655 0.5354 0.7218 1 O O4 4 0.0527 0.2500 0.2850 1 O O5 4 0.0935 0.7500 0.2290 1 ]
mp-20052
1.409
0.043
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 ]
mp-1195032
0.0
0.0
As2S2F3
data_[As16S16F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.1582] _cell_length_b [20.2003] _cell_length_c [9.9625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [As2S2F3] _chemical_formula_sum '[As16 S16 F24]' _cell_volume [1239.3156] _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 [ As As0 8 0.0016 0.6745 0.1231 1 As As1 4 0.0551 0.5089 0.2500 1 As As2 4 0.4872 0.1636 0.7500 1 S S3 8 0.1420 0.5768 0.0766 1 S S4 4 0.3090 0.0371 0.2500 1 S S5 4 0.3090 0.1367 0.2500 1 F F6 8 0.3660 0.1138 0.6240 1 F F7 8 0.3942 0.7143 0.6244 1 F F8 4 0.2505 0.2159 0.7500 1 F F9 4 0.2788 0.6120 0.7500 1 ]
mp-27717
0.772
0.0236
InSn2I5
data_[In4Sn8I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.9220] _cell_length_b [8.9220] _cell_length_c [15.6535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [InSn2I5] _chemical_formula_sum '[In4 Sn8 I20]' _cell_volume [1246.0519] _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 0.2500 1 Sn Sn1 8 0.1717 0.3283 0.0000 1 I I2 16 0.1594 0.3406 0.3621 1 I I3 4 0.0000 0.0000 0.0000 1 ]
mp-23417
13.819
0.4219
PRuS
data_[P4Ru4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7440] _cell_length_b [5.7721] _cell_length_c [5.8111] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [PRuS] _chemical_formula_sum '[P4 Ru4 S4]' _cell_volume [180.3431] _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 0.1512 0.1214 0.8724 1 Ru Ru1 4 0.2738 0.0025 0.2928 1 S S2 4 0.3353 0.6208 0.1914 1 ]
mp-1095584
18.182
0.555
CaTiO3
data_[Ca4Ti4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4628] _cell_length_b [7.6364] _cell_length_c [5.3720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaTiO3] _chemical_formula_sum '[Ca4 Ti4 O12]' _cell_volume [224.0997] _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 0.0424 0.7500 0.9909 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2104 0.0402 0.2097 1 O O3 4 0.0187 0.2500 0.5768 1 ]
mp-4019
0.73
0.0223
Te6IrCl3
data_[Te36Ir6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [14.6648] _cell_length_b [14.6648] _cell_length_c [9.8071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Te6IrCl3] _chemical_formula_sum '[Te36 Ir6 Cl18]' _cell_volume [1826.5242] _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 [ Te Te0 36 0.0782 0.1734 0.0951 1 Ir Ir1 6 0.0000 0.0000 0.2500 1 Cl Cl2 18 0.0000 0.2642 0.7500 1 ]
mp-1105647
20.377
0.622
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 ]
mp-29160
8.078
0.2466
N2O5
data_[N4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3729] _cell_length_b [5.3729] _cell_length_c [6.5159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [N2O5] _chemical_formula_sum '[N4 O10]' _cell_volume [162.9004] _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 [ N N0 2 0.0000 0.0000 0.2500 1 N N1 2 0.3333 0.6667 0.7500 1 O O2 6 0.1356 0.2711 0.2500 1 O O3 4 0.3333 0.6667 0.5763 1 ]
mp-504769
4.801
0.1466
Li2CuSb
data_[Li8Cu4Sb4] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2919] _cell_length_b [6.2919] _cell_length_c [6.2919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2CuSb] _chemical_formula_sum '[Li8 Cu4 Sb4]' _cell_volume [249.0829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.2500 0.2500 0.7500 1 ]
mp-15988
19.079
0.5824
LiYS2
data_[Li3Y3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9069] _cell_length_b [3.9069] _cell_length_c [18.4045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiYS2] _chemical_formula_sum '[Li3 Y3 S6]' _cell_volume [243.2819] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Y Y1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.2496 1 ]
mp-15788
0.079
0.0024
Rb2GeSe3
data_[Rb8Ge4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9898] _cell_length_b [7.2048] _cell_length_c [10.0705] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3125] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2GeSe3] _chemical_formula_sum '[Rb8 Ge4 Se12]' _cell_volume [838.3921] _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 0.0876 0.5000 0.3708 1 Rb Rb1 4 0.1888 0.0000 0.8191 1 Ge Ge2 4 0.1196 0.0000 0.1849 1 Se Se3 4 0.0000 0.2482 0.0000 1 Se Se4 4 0.1124 0.0000 0.4076 1 Se Se5 4 0.2011 0.5000 0.7753 1 ]
mp-9794
8.336
0.2545
Ba(YS2)2
data_[Ba4Y8S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3021] _cell_length_b [4.0520] _cell_length_c [14.5631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba(YS2)2] _chemical_formula_sum '[Ba4 Y8 S16]' _cell_volume [725.9438] _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 0.2423 0.7500 0.8383 1 Y Y1 4 0.0672 0.7500 0.6088 1 Y Y2 4 0.0788 0.7500 0.1017 1 S S3 4 0.0223 0.2500 0.2169 1 S S4 4 0.0808 0.7500 0.4233 1 S S5 4 0.1238 0.2500 0.9771 1 S S6 4 0.2072 0.2500 0.6631 1 ]
mp-29036
4.65
0.142
Ca3Ti2O7
data_[Ca12Ti8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [19.4429] _cell_length_b [5.4158] _cell_length_c [5.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca3Ti2O7] _chemical_formula_sum '[Ca12 Ti8 O28]' _cell_volume [574.5627] _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 8 0.1875 0.2583 0.9629 1 Ca Ca1 4 0.0000 0.2542 0.0384 1 Ti Ti2 8 0.0995 0.2498 0.4959 1 O O3 8 0.0843 0.4614 0.7916 1 O O4 8 0.1119 0.0391 0.2135 1 O O5 8 0.1976 0.3130 0.5199 1 O O6 4 0.0000 0.1789 0.4855 1 ]
mp-4163
0.009
0.0003
Rb2B2Se7
data_[Rb8B8Se28] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.0978] _cell_length_b [7.3691] _cell_length_c [12.7481] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb2B2Se7] _chemical_formula_sum '[Rb8 B8 Se28]' _cell_volume [1274.6248] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1025 0.7753 0.0215 1 B B1 8 0.1158 0.2706 0.8490 1 Se Se2 8 0.0810 0.0169 0.7697 1 Se Se3 8 0.1319 0.2958 0.0189 1 Se Se4 8 0.2267 0.3783 0.8356 1 Se Se5 4 0.0000 0.4502 0.7500 1 ]
mp-16184
5.704
0.1741
AlICl6
data_[Al2I2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.1740] _cell_length_b [11.2005] _cell_length_c [7.1629] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8260] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [AlICl6] _chemical_formula_sum '[Al2 I2 Cl12]' _cell_volume [489.4634] _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 [ Al Al0 2 0.4141 0.4097 0.4841 1 I I1 2 0.0049 0.7540 0.1957 1 Cl Cl2 2 0.2103 0.1297 0.0191 1 Cl Cl3 2 0.2281 0.9012 0.4894 1 Cl Cl4 2 0.2745 0.7917 0.0074 1 Cl Cl5 2 0.3015 0.4514 0.1981 1 Cl Cl6 2 0.3044 0.2298 0.5472 1 Cl Cl7 2 0.3197 0.5315 0.6811 1 ]
mp-27935
0.877
0.0268