Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | AlH36C12S6(ClO2)3 | data_[Al3H108C36S18Cl9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.5828]
_cell_length_b [10.5828]
_cell_length_c [22.4673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlH36C12S6(ClO2)3]
_chemical_formula_sum '[Al3 H108 C36 S18 Cl9 O18]'
_cell_volume [2179.1138]
_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
[
Al Al0 3 -0.0000 0.0000 0.5000 1
H H1 18 0.0192 0.1983 0.6743 1
H H2 18 0.0248 0.7858 0.1739 1
H H3 18 0.0261 0.4136 0.9731 1
H H4 18 0.0315 0.6040 0.4579 1
H H5 18 0.0323 0.1769 0.8959 1
H H6 18 0.0447 0.7725 0.0015 1
C C7 18 0.0049 0.2511 0.8722 1
C C8 18 0.0265 0.2875 0.6464 1
S S9 18 0.0548 0.4856 0.2421 1
Cl Cl10 6 0.0000 0.0000 0.2536 1
Cl Cl11 3 0.0000 0.0000 0.0000 1
O O12 18 0.0262 0.8650 0.4522 1
] | 3.811 | 0.185 | 0.6059 | 0.1474 |
MP | Cu2SeS3 | data_[Cu8Se4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.3382]
_cell_length_b [10.8006]
_cell_length_c [7.1902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SeS3]
_chemical_formula_sum '[Cu8 Se4 S12]'
_cell_volume [473.0467]
_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 0.0246 0.4285 0.0125 1
Cu Cu1 4 0.4972 0.2467 0.0060 1
Se Se2 4 0.0071 0.1079 0.0070 1
S S3 4 0.1277 0.2657 0.8463 1
S S4 4 0.1339 0.4077 0.3506 1
S S5 4 0.1568 0.0681 0.4487 1
] | 0.635 | 0.151 | 0.2392 | 0.1268 |
MP | NaVTeO5 | data_[Na4V4Te4O20]
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
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 [5.9375]
_cell_length_b [11.7583]
_cell_length_c [6.9138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaVTeO5]
_chemical_formula_sum '[Na4 V4 Te4 O20]'
_cell_volume [469.8941]
_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 0.1669 0.2187 0.6800 1
V V1 4 0.3365 0.6253 0.0873 1
Te Te2 4 0.2421 0.5589 0.5949 1
O O3 4 0.1184 0.0913 0.0209 1
O O4 4 0.1481 0.7152 0.1599 1
O O5 4 0.1733 0.5562 0.8578 1
O O6 4 0.4381 0.5211 0.2797 1
O O7 4 0.4417 0.1999 0.4591 1
] | 3.015 | 0.0 | 0.5494 | 0.0 |
MP | CdSbS2Br | data_[Cd4Sb4S8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2009]
_cell_length_b [3.9739]
_cell_length_c [9.8449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdSbS2Br]
_chemical_formula_sum '[Cd4 Sb4 S8 Br4]'
_cell_volume [516.2503]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.2139 0.5000 0.3153 1
S S3 4 0.0859 0.0000 0.2612 1
S S4 4 0.1464 0.5000 0.5505 1
Br Br5 4 0.1345 0.5000 0.9244 1
] | 1.528 | 0.014 | 0.3975 | 0.0199 |
MP | LiMoP4O13 | data_[Li4Mo4P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2101]
_cell_length_b [8.1812]
_cell_length_c [17.3518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiMoP4O13]
_chemical_formula_sum '[Li4 Mo4 P16 O52]'
_cell_volume [1023.5368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2477 0.9982 1
Mo Mo1 4 0.2333 0.2734 0.7136 1
P P2 4 0.0697 0.3293 0.4251 1
P P3 4 0.0910 0.8971 0.9235 1
P P4 4 0.0968 0.3483 0.1687 1
P P5 4 0.0996 0.8911 0.6619 1
O O6 4 0.0028 0.7825 0.9891 1
O O7 4 0.0209 0.3561 0.6491 1
O O8 4 0.0837 0.8055 0.2893 1
O O9 4 0.0848 0.3255 0.8050 1
O O10 4 0.0924 0.3534 0.0835 1
O O11 4 0.0978 0.7904 0.1261 1
O O12 4 0.1060 0.0719 0.9437 1
O O13 4 0.1155 0.8950 0.5772 1
O O14 4 0.1297 0.0597 0.7036 1
O O15 4 0.1577 0.4915 0.4207 1
O O16 4 0.1625 0.5131 0.2076 1
O O17 4 0.2068 0.1781 0.4088 1
O O18 4 0.2432 0.2192 0.2035 1
] | 1.489 | 0.039 | 0.3921 | 0.0447 |
MP | GeC4NCl3 | data_[Ge4C16N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4084]
_cell_length_b [8.8597]
_cell_length_c [8.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeC4NCl3]
_chemical_formula_sum '[Ge4 C16 N4 Cl12]'
_cell_volume [842.3042]
_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
[
Ge Ge0 4 0.2294 0.2500 0.7229 1
C C1 8 0.0085 0.6240 0.7215 1
C C2 4 0.0114 0.7500 0.6034 1
C C3 4 0.0625 0.7500 0.8123 1
N N4 4 0.0806 0.2500 0.2388 1
Cl Cl5 8 0.2378 0.0482 0.5707 1
Cl Cl6 4 0.0580 0.2500 0.8436 1
] | 0.077 | 1.509 | 0.0527 | 0.5696 |
MP | Li2Ni(PO3)4 | data_[Li8Ni4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4083]
_cell_length_b [9.2404]
_cell_length_c [10.2322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Ni(PO3)4]
_chemical_formula_sum '[Li8 Ni4 P16 O48]'
_cell_volume [889.5576]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0081 0.0948 0.8226 1
Ni Ni1 4 0.0111 0.2500 0.2032 1
P P2 8 0.2104 0.5421 0.6121 1
P P3 4 0.1947 0.7500 0.3914 1
P P4 4 0.2300 0.2500 0.4810 1
O O5 8 0.1132 0.5756 0.7251 1
O O6 8 0.1322 0.0715 0.1255 1
O O7 8 0.1484 0.6143 0.4809 1
O O8 8 0.1837 0.1234 0.5808 1
O O9 4 0.0965 0.7500 0.2764 1
O O10 4 0.1109 0.7500 0.9646 1
O O11 4 0.1347 0.2500 0.3656 1
O O12 4 0.1480 0.2500 0.8706 1
] | 4.564 | 0.014 | 0.6504 | 0.0199 |
MP | Li4MgNi3O8 | data_[Li8Mg2Ni6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0016]
_cell_length_b [5.8057]
_cell_length_c [5.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4MgNi3O8]
_chemical_formula_sum '[Li8 Mg2 Ni6 O16]'
_cell_volume [277.1265]
_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 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Mg Mg3 2 0.0000 0.5000 0.5000 1
Ni Ni4 4 0.2500 0.2500 0.5000 1
Ni Ni5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0108 0.2343 0.2809 1
O O7 4 0.2343 0.0000 0.7435 1
O O8 4 0.2488 0.5000 0.7121 1
] | 0.759 | 0.013 | 0.2673 | 0.0188 |
MP | K5NaS4(ClO6)2 | data_[K10Na2S8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [8.7420]
_cell_length_b [8.7420]
_cell_length_c [11.7741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [K5NaS4(ClO6)2]
_chemical_formula_sum '[K10 Na2 S8 Cl4 O24]'
_cell_volume [899.8064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1884 0.3116 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Na Na2 2 0.0000 0.0000 0.0000 1
S S3 8 0.0746 0.5997 0.0000 1
Cl Cl4 4 0.0000 0.0000 0.2360 1
O O5 16 0.0845 0.6658 0.3953 1
O O6 8 0.0331 0.2715 0.0000 1
] | 5.158 | 0.015 | 0.6809 | 0.021 |
MP | Ag5BiO4 | data_[Ag20Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0392]
_cell_length_b [9.0140]
_cell_length_c [14.0013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag5BiO4]
_chemical_formula_sum '[Ag20 Bi4 O16]'
_cell_volume [693.8806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1221 0.2296 0.3751 1
Ag Ag1 4 0.2855 0.0077 0.7539 1
Ag Ag2 4 0.3827 0.6386 0.8528 1
Ag Ag3 4 0.3851 0.7320 0.1257 1
Ag Ag4 2 0.0000 0.0000 0.5000 1
Ag Ag5 2 0.5000 0.0000 0.0000 1
Bi Bi6 4 0.0945 0.1207 0.1223 1
O O7 4 0.0310 0.1377 0.6284 1
O O8 4 0.0691 0.6357 0.5602 1
O O9 4 0.3025 0.0951 0.3049 1
O O10 4 0.4568 0.1352 0.1208 1
] | 1.5 | 0.0 | 0.3936 | 0.0 |
MP | Cs2Re3Se4I3 | data_[Cs16Re24Se32I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3762]
_cell_length_b [29.8991]
_cell_length_c [11.9961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Re3Se4I3]
_chemical_formula_sum '[Cs16 Re24 Se32 I24]'
_cell_volume [3571.5594]
_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 4 0.1622 0.6370 0.2892 1
Cs Cs1 4 0.2546 0.0428 0.0672 1
Cs Cs2 4 0.2723 0.0438 0.5665 1
Cs Cs3 4 0.3343 0.2299 0.8333 1
Re Re4 4 0.0661 0.6513 0.6550 1
Re Re5 4 0.0693 0.6525 0.8771 1
Re Re6 4 0.1014 0.5758 0.7764 1
Re Re7 4 0.2732 0.6875 0.8129 1
Re Re8 4 0.3036 0.6110 0.7118 1
Re Re9 4 0.3066 0.6123 0.9342 1
Se Se10 4 0.0428 0.7243 0.7580 1
Se Se11 4 0.1022 0.5768 0.5638 1
Se Se12 4 0.1076 0.5787 0.9900 1
Se Se13 4 0.1242 0.1166 0.7776 1
Se Se14 4 0.2654 0.6846 0.5991 1
Se Se15 4 0.2709 0.6869 0.0240 1
Se Se16 4 0.3332 0.5391 0.8324 1
Se Se17 4 0.4971 0.6463 0.8664 1
I I18 4 0.0270 0.5093 0.2520 1
I I19 4 0.1119 0.1789 0.4968 1
I I20 4 0.1240 0.1753 0.0582 1
I I21 4 0.4227 0.7311 0.3467 1
I I22 4 0.4735 0.5777 0.5817 1
I I23 4 0.4827 0.5843 0.1490 1
] | 2.074 | 0.0 | 0.4632 | 0.0 |
MP | B2PH20C5N | data_[B8P4H80C20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.0740]
_cell_length_b [7.1577]
_cell_length_c [10.9044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [B2PH20C5N]
_chemical_formula_sum '[B8 P4 H80 C20 N4]'
_cell_volume [1254.5786]
_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 0.0281 0.2276 0.7816 1
B B1 4 0.1322 0.4240 0.9207 1
P P2 4 0.0706 0.6613 0.3555 1
H H3 4 0.0065 0.0675 0.7594 1
H H4 4 0.0323 0.3453 0.2989 1
H H5 4 0.0348 0.3206 0.6886 1
H H6 4 0.0613 0.6878 0.5763 1
H H7 4 0.0620 0.3603 0.4563 1
H H8 4 0.0636 0.0937 0.0142 1
H H9 4 0.0789 0.4478 0.9999 1
H H10 4 0.1038 0.8949 0.5089 1
H H11 4 0.1070 0.9382 0.9025 1
H H12 4 0.1304 0.5452 0.8414 1
H H13 4 0.1403 0.3640 0.3394 1
H H14 4 0.1450 0.6685 0.1625 1
H H15 4 0.1617 0.8775 0.2498 1
H H16 4 0.1664 0.0551 0.7167 1
H H17 4 0.1669 0.6893 0.5250 1
H H18 4 0.1737 0.0795 0.9969 1
H H19 4 0.1837 0.3013 0.6992 1
H H20 4 0.2017 0.4105 0.9674 1
H H21 4 0.2135 0.6645 0.2924 1
H H22 4 0.2385 0.1745 0.8154 1
C C23 4 0.0769 0.4074 0.3631 1
C C24 4 0.1039 0.7415 0.5061 1
C C25 4 0.1139 0.0746 0.9478 1
C C26 4 0.1561 0.7248 0.2549 1
C C27 4 0.1795 0.1867 0.7651 1
N N28 4 0.1124 0.2272 0.8553 1
] | 5.085 | 0.147 | 0.6774 | 0.1243 |
MP | Hf2AlRe | data_[Hf4Al2Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2989]
_cell_length_b [11.0622]
_cell_length_c [14.9125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2AlRe]
_chemical_formula_sum '[Hf4 Al2 Re2]'
_cell_volume [1698.9577]
_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 0.2262 0.5000 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.131 | 4.146 | 0.079 | 0.9038 |
MP | Sr5V3O12F | data_[Sr10V6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1412]
_cell_length_b [10.1412]
_cell_length_c [7.5183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr5V3O12F]
_chemical_formula_sum '[Sr10 V6 O24 F2]'
_cell_volume [669.6139]
_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 6 0.0100 0.7610 0.2500 1
Sr Sr1 4 0.3333 0.6667 0.0006 1
V V2 6 0.0300 0.6315 0.7500 1
O O3 12 0.0910 0.7509 0.5667 1
O O4 6 0.1264 0.5285 0.7500 1
O O5 6 0.1684 0.4842 0.2500 1
F F6 2 0.0000 0.0000 0.2500 1
] | 4.0 | 0.0 | 0.6178 | 0.0 |
MP | SnCl2 | data_[Sn4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0459]
_cell_length_b [4.3537]
_cell_length_c [10.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnCl2]
_chemical_formula_sum '[Sn4 Cl8]'
_cell_volume [352.2566]
_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 0.2285 0.2500 0.4488 1
Cl Cl1 4 0.0092 0.2500 0.6427 1
Cl Cl2 4 0.1471 0.2500 0.0886 1
] | 3.072 | 0.0 | 0.5539 | 0.0 |
MP | Fe3OF5 | data_[Fe6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7936]
_cell_length_b [4.7826]
_cell_length_c [8.0869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe6 O2 F10]'
_cell_volume [223.9159]
_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 0.0624 0.5212 0.3256 1
Fe Fe1 2 0.2538 0.0077 0.9859 1
Fe Fe2 2 0.4140 0.4858 0.6669 1
O O3 2 0.2055 0.1905 0.7538 1
F F4 2 0.0543 0.2875 0.1160 1
F F5 2 0.1099 0.7089 0.5505 1
F F6 2 0.2782 0.7914 0.2281 1
F F7 2 0.3666 0.3117 0.4163 1
F F8 2 0.4542 0.6952 0.8990 1
] | 1.277 | 0.074 | 0.3612 | 0.0737 |
MP | CsUO3 | data_[Cs1U1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4154]
_cell_length_b [4.4154]
_cell_length_c [4.4154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsUO3]
_chemical_formula_sum '[Cs1 U1 O3]'
_cell_volume [86.0827]
_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
U U1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.457 | 0.021 | 0.1932 | 0.0275 |
MP | LiFeSiO4 | data_[Li3Fe3Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [5.5360]
_cell_length_b [5.5360]
_cell_length_c [11.4803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li3 Fe3 Si3 O12]'
_cell_volume [304.6981]
_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 0.0000 1
Fe Fe1 3 0.0000 0.5000 0.3333 1
Si Si2 3 0.0000 0.5000 0.8333 1
O O3 12 0.1731 0.3962 0.7503 1
] | 2.851 | 0.063 | 0.5362 | 0.0651 |
MP | Fe5Cu(PO4)6 | data_[Fe15Cu3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6555]
_cell_length_b [8.6555]
_cell_length_c [20.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe5Cu(PO4)6]
_chemical_formula_sum '[Fe15 Cu3 P18 O72]'
_cell_volume [1311.3164]
_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
[
Fe Fe0 3 0.0000 0.0000 0.1455 1
Fe Fe1 3 0.0000 0.0000 0.3533 1
Fe Fe2 3 0.0000 0.0000 0.4995 1
Fe Fe3 3 0.0000 0.0000 0.6461 1
Fe Fe4 3 0.0000 0.0000 0.9990 1
Cu Cu5 3 0.0000 0.0000 0.8537 1
P P6 9 0.0351 0.6677 0.9159 1
P P7 9 0.0367 0.3691 0.4174 1
O O8 9 0.0049 0.2064 0.8145 1
O O9 9 0.0073 0.1754 0.4274 1
O O10 9 0.0112 0.8061 0.3115 1
O O11 9 0.0122 0.8340 0.9286 1
O O12 9 0.1407 0.6797 0.8540 1
O O13 9 0.1431 0.4628 0.3554 1
O O14 9 0.1645 0.6748 0.2380 1
O O15 9 0.1659 0.4876 0.7382 1
] | 0.504 | 0.075 | 0.2061 | 0.0745 |
MP | GeTe | data_[Ge3Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2307]
_cell_length_b [4.2307]
_cell_length_c [10.8896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [GeTe]
_chemical_formula_sum '[Ge3 Te3]'
_cell_volume [168.7949]
_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
[
Ge Ge0 3 0.0000 0.0000 0.0049 1
Te Te1 3 0.0000 0.0000 0.4741 1
] | 0.556 | 0.0 | 0.2197 | 0.0 |
MP | CeTlP2S7 | data_[Ce4Tl4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8418]
_cell_length_b [12.5006]
_cell_length_c [9.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeTlP2S7]
_chemical_formula_sum '[Ce4 Tl4 P8 S28]'
_cell_volume [1123.2184]
_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
[
Ce Ce0 4 0.1440 0.6427 0.8907 1
Tl Tl1 4 0.3973 0.1900 0.3713 1
P P2 4 0.1893 0.0382 0.6981 1
P P3 4 0.2764 0.5984 0.5216 1
S S4 4 0.0237 0.5589 0.1802 1
S S5 4 0.0903 0.6627 0.5678 1
S S6 4 0.1494 0.1932 0.6457 1
S S7 4 0.2538 0.0558 0.9210 1
S S8 4 0.3394 0.5217 0.0698 1
S S9 4 0.3701 0.5554 0.7095 1
S S10 4 0.3736 0.7044 0.3900 1
] | 0.278 | 0.0 | 0.1372 | 0.0 |
MP | Cu(IO3)2 | data_[Cu2I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6489]
_cell_length_b [5.2746]
_cell_length_c [9.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cu(IO3)2]
_chemical_formula_sum '[Cu2 I4 O12]'
_cell_volume [275.6945]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2194 0.5993 0.7460 1
I I1 2 0.2584 0.5081 0.4022 1
I I2 2 0.2665 0.9991 0.0655 1
O O3 2 0.0202 0.8081 0.1159 1
O O4 2 0.0887 0.2813 0.2723 1
O O5 2 0.1342 0.4023 0.5670 1
O O6 2 0.3581 0.7932 0.9184 1
O O7 2 0.4558 0.8422 0.5821 1
O O8 2 0.4983 0.8758 0.2083 1
] | 0.314 | 0.004 | 0.1495 | 0.0073 |
MP | BaTl2O4 | data_[Ba12Tl24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5872]
_cell_length_b [6.2667]
_cell_length_c [22.1378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTl2O4]
_chemical_formula_sum '[Ba12 Tl24 O48]'
_cell_volume [1468.7630]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1652 0.3805 0.8560 1
Ba Ba1 4 0.0000 0.1117 0.2500 1
Tl Tl2 8 0.0007 0.1297 0.0690 1
Tl Tl3 8 0.1617 0.3735 0.5538 1
Tl Tl4 8 0.1665 0.3772 0.6946 1
O O5 8 0.0490 0.1657 0.6279 1
O O6 8 0.1259 0.3460 0.1186 1
O O7 8 0.1464 0.0532 0.5022 1
O O8 8 0.1779 0.1976 0.3758 1
O O9 8 0.2117 0.1037 0.7557 1
O O10 4 0.0000 0.4699 0.7500 1
O O11 4 0.0000 0.5000 0.0000 1
] | 0.068 | 0.05 | 0.0479 | 0.0544 |
MP | Nd4MgSi4(C2O11)2 | data_[Nd8Mg2Si8C8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
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 [10.4227]
_cell_length_b [5.9874]
_cell_length_c [14.6494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd4MgSi4(C2O11)2]
_chemical_formula_sum '[Nd8 Mg2 Si8 C8 O44]'
_cell_volume [891.9778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2249 0.5165 0.1494 1
Nd Nd1 4 0.2727 0.0933 0.9210 1
Mg Mg2 2 0.5000 0.0000 0.5000 1
Si Si3 4 0.2789 0.0107 0.2834 1
Si Si4 4 0.4375 0.0159 0.1248 1
C C5 4 0.0710 0.7176 0.8219 1
C C6 2 0.0000 0.0000 0.0000 1
C C7 2 0.0000 0.0000 0.5000 1
O O8 4 0.0044 0.5489 0.8293 1
O O9 4 0.0675 0.5914 0.3583 1
O O10 4 0.0996 0.1264 0.5034 1
O O11 4 0.1036 0.5740 0.5400 1
O O12 4 0.1680 0.7005 0.7697 1
O O13 4 0.2104 0.2485 0.2561 1
O O14 4 0.3497 0.0349 0.3929 1
O O15 4 0.3579 0.5810 0.7052 1
O O16 4 0.3719 0.2430 0.5796 1
O O17 4 0.4028 0.6712 0.5396 1
O O18 4 0.4077 0.5332 0.3281 1
] | 0.658 | 0.283 | 0.2446 | 0.2004 |
MP | MnH12C2NCl3O2 | data_[Mn8H96C16N8Cl24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.2038]
_cell_length_b [12.9392]
_cell_length_c [11.3804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [MnH12C2NCl3O2]
_chemical_formula_sum '[Mn8 H96 C16 N8 Cl24 O16]'
_cell_volume [2975.0751]
_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 8 0.0000 0.1014 0.0845 1
H H1 16 0.0185 0.1880 0.3580 1
H H2 16 0.1298 0.1183 0.5100 1
H H3 16 0.1326 0.0357 0.0628 1
H H4 16 0.1714 0.1417 0.9078 1
H H5 16 0.2345 0.3795 0.5156 1
H H6 16 0.2377 0.0522 0.8791 1
C C7 16 0.2045 0.0841 0.9463 1
N N8 8 0.1644 0.5000 0.5000 1
Cl Cl9 16 0.1358 0.1149 0.3973 1
Cl Cl10 8 0.0000 0.0862 0.8807 1
O O11 16 0.0783 0.1259 0.1320 1
] | 0.468 | 0.474 | 0.1963 | 0.2855 |
MP | Sm2SeOF2 | data_[Sm12Se6O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.7302]
_cell_length_b [13.7302]
_cell_length_c [3.8498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sm2SeOF2]
_chemical_formula_sum '[Sm12 Se6 O6 F12]'
_cell_volume [628.5250]
_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
[
Sm Sm0 6 0.0544 0.7660 0.7500 1
Sm Sm1 6 0.1184 0.5154 0.7500 1
Se Se2 6 0.2054 0.7185 0.2500 1
O O3 6 0.0148 0.4270 0.2500 1
F F4 6 0.0682 0.3151 0.7500 1
F F5 6 0.1004 0.8922 0.2500 1
] | 2.781 | 0.0 | 0.5303 | 0.0 |
MP | LiErS2 | data_[Li3Er3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8750]
_cell_length_b [3.8750]
_cell_length_c [18.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiErS2]
_chemical_formula_sum '[Li3 Er3 S6]'
_cell_volume [240.5479]
_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
Er Er1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2502 1
] | 2.007 | 0.0 | 0.4559 | 0.0 |
MP | Mg3Ti2(Si2O7)2 | data_[Mg12Ti8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0031]
_cell_length_b [7.6704]
_cell_length_c [9.7551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Ti2(Si2O7)2]
_chemical_formula_sum '[Mg12 Ti8 Si16 O56]'
_cell_volume [1056.2606]
_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 8 0.1796 0.0946 0.4090 1
Mg Mg1 4 0.0000 0.3880 0.2500 1
Ti Ti2 4 0.0000 0.0000 0.0000 1
Ti Ti3 4 0.0000 0.1934 0.7500 1
Si Si4 8 0.1214 0.3601 0.1063 1
Si Si5 8 0.1856 0.2832 0.7145 1
O O6 8 0.0462 0.4165 0.9153 1
O O7 8 0.0746 0.2257 0.1783 1
O O8 8 0.0819 0.0309 0.9214 1
O O9 8 0.1039 0.8465 0.1932 1
O O10 8 0.1624 0.4820 0.7473 1
O O11 8 0.2014 0.2934 0.5651 1
O O12 8 0.2157 0.2848 0.1175 1
] | 0.056 | 0.112 | 0.0412 | 0.1012 |
MP | C | data_[C80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.3352]
_cell_length_b [10.9000]
_cell_length_c [14.5250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [C]
_chemical_formula_sum '[C80]'
_cell_volume [1477.9734]
_cell_formula_units_Z [80]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0234 0.1399 0.3291 1
C C1 4 0.0252 0.2274 0.5312 1
C C2 4 0.0391 0.0936 0.4085 1
C C3 4 0.0406 0.3702 0.5122 1
C C4 4 0.0420 0.3710 0.3362 1
C C5 4 0.0420 0.1063 0.5040 1
C C6 4 0.0470 0.3958 0.4253 1
C C7 4 0.0526 0.2579 0.3120 1
C C8 4 0.0558 0.3096 0.5978 1
C C9 4 0.0952 0.3020 0.6925 1
C C10 4 0.0977 0.0489 0.5855 1
C C11 4 0.1102 0.3944 0.7557 1
C C12 4 0.1209 0.0827 0.6654 1
C C13 4 0.1272 0.1742 0.7348 1
C C14 4 0.1374 0.3824 0.8413 1
C C15 4 0.1566 0.1658 0.8266 1
C C16 4 0.1651 0.2670 0.8869 1
C C17 4 0.2033 0.2578 0.9772 1
C C18 4 0.2073 0.7123 0.6439 1
C C19 4 0.2458 0.2668 0.0606 1
] | 0.261 | 1.53 | 0.1311 | 0.5737 |
MP | Mo3W(SeS3)2 | data_[Mo3W1Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2211]
_cell_length_b [3.2211]
_cell_length_c [36.3074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(SeS3)2]
_chemical_formula_sum '[Mo3 W1 Se2 S6]'
_cell_volume [326.2368]
_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
[
Mo Mo0 1 0.0000 0.0000 0.2818 1
Mo Mo1 1 0.6667 0.3333 0.0939 1
Mo Mo2 1 0.6667 0.3333 0.4696 1
W W3 1 0.0000 0.0000 0.6575 1
Se Se4 1 0.0000 0.0000 0.0468 1
Se Se5 1 0.0000 0.0000 0.1410 1
S S6 1 0.0000 0.0000 0.4269 1
S S7 1 0.0000 0.0000 0.5124 1
S S8 1 0.6667 0.3333 0.2390 1
S S9 1 0.6667 0.3333 0.3246 1
S S10 1 0.6667 0.3333 0.6146 1
S S11 1 0.6667 0.3333 0.7005 1
] | 0.488 | 0.033 | 0.2018 | 0.0392 |
MP | PtC2(SN2)2 | data_[Pt4C8S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6716]
_cell_length_b [8.8404]
_cell_length_c [14.3904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PtC2(SN2)2]
_chemical_formula_sum '[Pt4 C8 S8 N16]'
_cell_volume [862.0456]
_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
[
Pt Pt0 4 0.2434 0.6977 0.7286 1
C C1 4 0.2493 0.1634 0.8948 1
C C2 4 0.2985 0.2095 0.6475 1
S S3 4 0.0699 0.0402 0.8701 1
S S4 4 0.4783 0.1603 0.1868 1
N N5 4 0.1648 0.1250 0.6170 1
N N6 4 0.1822 0.7010 0.5923 1
N N7 4 0.1985 0.6250 0.8321 1
N N8 4 0.3855 0.2437 0.9157 1
] | 0.514 | 1.163 | 0.2088 | 0.4948 |
MP | BSbO3 | data_[B2Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8460]
_cell_length_b [6.0472]
_cell_length_c [6.2209]
_cell_angle_alpha [80.9747]
_cell_angle_beta [68.5626]
_cell_angle_gamma [66.6067]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BSbO3]
_chemical_formula_sum '[B2 Sb2 O6]'
_cell_volume [155.7273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.2706 0.9364 0.7077 1
Sb Sb1 2 0.4506 0.7447 0.2341 1
O O2 2 0.0025 0.8588 0.2321 1
O O3 2 0.3165 0.7488 0.5824 1
O O4 2 0.4804 0.0748 0.2215 1
] | 3.762 | 0.048 | 0.6027 | 0.0526 |
MP | Ga2Cu(SeO3)4 | data_[Ga8Cu4Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.2994]
_cell_length_b [4.6768]
_cell_length_c [15.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2Cu(SeO3)4]
_chemical_formula_sum '[Ga8 Cu4 Se16 O48]'
_cell_volume [1108.9358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0814 0.0965 0.8502 1
Ga Ga1 4 0.4207 0.5770 0.2728 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
Cu Cu3 2 0.5000 0.0000 0.5000 1
Se Se4 4 0.1053 0.6293 0.7025 1
Se Se5 4 0.1792 0.5810 0.0141 1
Se Se6 4 0.3217 0.0585 0.3399 1
Se Se7 4 0.3935 0.1088 0.0993 1
O O8 4 0.0088 0.7347 0.1116 1
O O9 4 0.0426 0.0842 0.2425 1
O O10 4 0.0925 0.7046 0.4433 1
O O11 4 0.1263 0.0773 0.5755 1
O O12 4 0.1437 0.6043 0.2879 1
O O13 4 0.1810 0.1844 0.4339 1
O O14 4 0.3225 0.6954 0.7563 1
O O15 4 0.3573 0.1261 0.6498 1
O O16 4 0.3756 0.5983 0.9530 1
O O17 4 0.4064 0.2150 0.8560 1
O O18 4 0.4586 0.6053 0.6998 1
O O19 4 0.4887 0.2483 0.1003 1
] | 0.754 | 0.0 | 0.2662 | 0.0 |
MP | BaNb4Bi4PbO18 | data_[Ba2Nb8Bi8Pb2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.6677]
_cell_length_b [25.0090]
_cell_length_c [5.6815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaNb4Bi4PbO18]
_chemical_formula_sum '[Ba2 Nb8 Bi8 Pb2 O36]'
_cell_volume [805.3225]
_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 0.5000 0.0000 0.7584 1
Nb Nb1 4 0.0000 0.0877 0.7621 1
Nb Nb2 4 0.5000 0.0872 0.2628 1
Bi Bi3 4 0.0000 0.2009 0.2984 1
Bi Bi4 4 0.5000 0.2022 0.7117 1
Pb Pb5 2 0.0000 0.0000 0.2888 1
O O6 8 0.2450 0.0746 0.4883 1
O O7 8 0.2505 0.2469 0.0002 1
O O8 8 0.2546 0.0871 0.9889 1
O O9 4 0.0000 0.1616 0.6810 1
O O10 4 0.5000 0.1622 0.3160 1
O O11 2 0.0000 0.0000 0.7522 1
O O12 2 0.5000 0.0000 0.2273 1
] | 1.856 | 0.018 | 0.4388 | 0.0243 |
MP | SmHO2 | data_[Sm4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3618]
_cell_length_b [3.6923]
_cell_length_c [5.1177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmHO2]
_chemical_formula_sum '[Sm4 H4 O8]'
_cell_volume [214.6952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1459 0.7500 0.9144 1
H H1 4 0.0906 0.2500 0.3733 1
O O2 4 0.0639 0.2500 0.1891 1
O O3 4 0.1918 0.2500 0.6743 1
] | 4.475 | 0.037 | 0.6455 | 0.0429 |
MP | Tl2Mo2P2O11 | data_[Tl8Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.1378]
_cell_length_b [10.3868]
_cell_length_c [10.1415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Tl2Mo2P2O11]
_chemical_formula_sum '[Tl8 Mo8 P8 O44]'
_cell_volume [1058.2925]
_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 2 0.0398 0.6755 0.7572 1
Tl Tl1 2 0.2429 0.4194 0.4823 1
Tl Tl2 2 0.2502 0.0000 0.0005 1
Tl Tl3 2 0.4694 0.3205 0.2398 1
Mo Mo4 2 0.1021 0.3225 0.9232 1
Mo Mo5 2 0.1141 0.0845 0.6543 1
Mo Mo6 2 0.3846 0.9147 0.3464 1
Mo Mo7 2 0.3979 0.6773 0.0773 1
P P8 2 0.0653 0.8757 0.3950 1
P P9 2 0.1032 0.5764 0.1255 1
P P10 2 0.3967 0.4236 0.8738 1
P P11 2 0.4350 0.1248 0.6047 1
O O12 2 0.0118 0.2589 0.5581 1
O O13 2 0.0196 0.9078 0.2463 1
O O14 2 0.0268 0.4808 0.0240 1
O O15 2 0.0282 0.9992 0.4725 1
O O16 2 0.0654 0.5530 0.2673 1
O O17 2 0.0681 0.7144 0.0725 1
O O18 2 0.1659 0.1982 0.8032 1
O O19 2 0.1804 0.2663 0.0765 1
O O20 2 0.1835 0.9386 0.7112 1
O O21 2 0.2172 0.8506 0.4241 1
O O22 2 0.2448 0.4452 0.8667 1
O O23 2 0.2550 0.5545 0.1331 1
O O24 2 0.2818 0.1512 0.5757 1
O O25 2 0.3181 0.0616 0.2885 1
O O26 2 0.3198 0.7338 0.9238 1
O O27 2 0.3338 0.8019 0.1964 1
O O28 2 0.4321 0.2857 0.9277 1
O O29 2 0.4333 0.4457 0.7314 1
O O30 2 0.4694 0.0010 0.5279 1
O O31 2 0.4733 0.5195 0.9748 1
O O32 2 0.4803 0.0925 0.7535 1
O O33 2 0.4936 0.7449 0.4418 1
] | 2.297 | 0.0 | 0.4862 | 0.0 |
MP | CsErMnSe3 | data_[Cs4Er4Mn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2264]
_cell_length_b [16.1860]
_cell_length_c [11.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsErMnSe3]
_chemical_formula_sum '[Cs4 Er4 Mn4 Se12]'
_cell_volume [753.2718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2573 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.4628 0.7500 1
Se Se3 8 0.0000 0.3851 0.5551 1
Se Se4 4 0.0000 0.0542 0.7500 1
] | 0.514 | 0.0 | 0.2088 | 0.0 |
MP | FeAgO2 | data_[Fe2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0826]
_cell_length_b [3.0826]
_cell_length_c [12.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [FeAgO2]
_chemical_formula_sum '[Fe2 Ag2 O4]'
_cell_volume [103.6159]
_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
Ag Ag1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4181 1
] | 1.158 | 0.006 | 0.3422 | 0.0101 |
MP | Cd3Ga5O12 | data_[Cd24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4683]
_cell_length_b [12.4683]
_cell_length_c [12.4683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cd3Ga5O12]
_chemical_formula_sum '[Cd24 Ga40 O96]'
_cell_volume [1938.2837]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0293 0.0523 0.6485 1
] | 0.0 | 0.106 | 0.0 | 0.0971 |
MP | H7NO6 | data_[H28N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.6997]
_cell_length_b [14.9166]
_cell_length_c [9.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7NO6]
_chemical_formula_sum '[H28 N4 O24]'
_cell_volume [533.2946]
_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 2 0.0141 0.2841 0.8156 1
H H1 2 0.0220 0.4071 0.2631 1
H H2 2 0.0385 0.4903 0.1633 1
H H3 2 0.1290 0.0957 0.5706 1
H H4 2 0.1505 0.1407 0.3961 1
H H5 2 0.1774 0.6686 0.4787 1
H H6 2 0.1995 0.1800 0.2107 1
H H7 2 0.3108 0.8183 0.9732 1
H H8 2 0.3225 0.3185 0.7083 1
H H9 2 0.3596 0.3523 0.8901 1
H H10 2 0.4020 0.3944 0.0748 1
H H11 2 0.4536 0.1159 0.7602 1
H H12 2 0.4918 0.5190 0.2938 1
H H13 2 0.4923 0.2187 0.3174 1
N N14 2 0.0936 0.6615 0.0217 1
N N15 2 0.3841 0.8385 0.5146 1
O O16 2 0.0263 0.6180 0.5110 1
O O17 2 0.0263 0.5818 0.9991 1
O O18 2 0.0324 0.7221 0.9296 1
O O19 2 0.1767 0.3356 0.7927 1
O O20 2 0.1856 0.4415 0.2025 1
O O21 2 0.2243 0.6886 0.1382 1
O O22 2 0.2591 0.8159 0.6340 1
O O23 2 0.3346 0.0695 0.7041 1
O O24 2 0.3462 0.1647 0.2943 1
O O25 2 0.4287 0.9174 0.4813 1
O O26 2 0.4528 0.8706 0.0060 1
O O27 2 0.4637 0.7738 0.4300 1
] | 3.348 | 0.027 | 0.5745 | 0.0335 |
MP | Li2MnVP2(HO5)2 | data_[Li6Mn3V3P6H6O30]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4886]
_cell_length_b [7.4320]
_cell_length_c [14.3497]
_cell_angle_alpha [95.1404]
_cell_angle_beta [91.4847]
_cell_angle_gamma [110.0419]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnVP2(HO5)2]
_chemical_formula_sum '[Li6 Mn3 V3 P6 H6 O30]'
_cell_volume [546.6845]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0682 0.4660 0.6407 1
Li Li1 1 0.2560 0.8619 0.6953 1
Li Li2 1 0.4078 0.7968 0.9750 1
Li Li3 1 0.5939 0.2026 0.0259 1
Li Li4 1 0.7432 0.1327 0.3058 1
Li Li5 1 0.9327 0.5383 0.3578 1
Mn Mn6 1 0.3358 0.3354 0.8355 1
Mn Mn7 1 0.6668 0.6675 0.6672 1
Mn Mn8 1 0.6683 0.6673 0.1661 1
V V9 1 0.0015 0.9991 0.0000 1
V V10 1 0.3340 0.3342 0.3320 1
V V11 1 0.9943 0.9968 0.4991 1
P P12 1 0.0138 0.3791 0.1456 1
P P13 1 0.3200 0.9536 0.1870 1
P P14 1 0.3485 0.7149 0.4809 1
P P15 1 0.6405 0.2847 0.5185 1
P P16 1 0.6819 0.0478 0.8129 1
P P17 1 0.9924 0.6187 0.8546 1
H H18 1 0.0525 0.9875 0.3252 1
H H19 1 0.2780 0.3476 0.0074 1
H H20 1 0.3904 0.3248 0.6613 1
H H21 1 0.6167 0.6825 0.3386 1
H H22 1 0.7224 0.6518 0.9923 1
H H23 1 0.9430 0.0091 0.6760 1
O O24 1 0.0361 0.3734 0.2544 1
O O25 1 0.0546 0.0970 0.3718 1
O O26 1 0.0597 0.8412 0.2251 1
O O27 1 0.0931 0.8305 0.9023 1
O O28 1 0.1377 0.7962 0.4477 1
O O29 1 0.2116 0.5428 0.8858 1
O O30 1 0.2498 0.5060 0.4309 1
O O31 1 0.2744 0.4917 0.1078 1
O O32 1 0.2806 0.2382 0.9613 1
O O33 1 0.2978 0.9584 0.0783 1
O O34 1 0.3511 0.7083 0.5879 1
O O35 1 0.3712 0.1728 0.5522 1
O O36 1 0.3888 0.4343 0.7066 1
O O37 1 0.4231 0.1655 0.2333 1
O O38 1 0.4611 0.1252 0.7868 1
O O39 1 0.5414 0.8783 0.2144 1
O O40 1 0.5767 0.8355 0.7660 1
O O41 1 0.6176 0.5735 0.2930 1
O O42 1 0.6196 0.8264 0.4473 1
O O43 1 0.6298 0.2918 0.4098 1
O O44 1 0.7058 0.0432 0.9216 1
O O45 1 0.7213 0.7610 0.0391 1
O O46 1 0.7297 0.5079 0.8923 1
O O47 1 0.7443 0.4946 0.5671 1
O O48 1 0.7924 0.4545 0.1189 1
O O49 1 0.8520 0.2016 0.5475 1
O O50 1 0.9111 0.1676 0.0988 1
O O51 1 0.9424 0.1594 0.7743 1
O O52 1 0.9428 0.8988 0.6297 1
O O53 1 0.9796 0.6230 0.7472 1
] | 0.565 | 0.039 | 0.222 | 0.0447 |
MP | MnPO4 | data_[Mn32P32O128]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.5706]
_cell_length_b [10.3923]
_cell_length_c [17.1529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MnPO4]
_chemical_formula_sum '[Mn32 P32 O128]'
_cell_volume [3073.2613]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0716 0.1952 0.3726 1
Mn Mn1 4 0.1081 0.3414 0.8721 1
Mn Mn2 4 0.1632 0.1601 0.1212 1
Mn Mn3 4 0.1962 0.3100 0.6220 1
Mn Mn4 4 0.3201 0.0550 0.8717 1
Mn Mn5 4 0.3591 0.4126 0.3728 1
Mn Mn6 4 0.4149 0.4058 0.1220 1
Mn Mn7 4 0.4447 0.0590 0.6210 1
P P8 4 0.0147 0.0877 0.8106 1
P P9 4 0.0743 0.0934 0.5611 1
P P10 4 0.1019 0.4345 0.0605 1
P P11 4 0.2283 0.1982 0.3101 1
P P12 4 0.2625 0.3401 0.8084 1
P P13 4 0.3244 0.1563 0.0606 1
P P14 4 0.3534 0.3158 0.5599 1
P P15 4 0.4751 0.0546 0.8086 1
O O16 4 0.0051 0.3447 0.3740 1
O O17 4 0.0268 0.4941 0.5715 1
O O18 4 0.0361 0.4494 0.8037 1
O O19 4 0.0416 0.0531 0.3037 1
O O20 4 0.0762 0.0547 0.0730 1
O O21 4 0.0880 0.1736 0.8260 1
O O22 4 0.0913 0.3651 0.9797 1
O O23 4 0.0937 0.1313 0.4801 1
O O24 4 0.1246 0.3348 0.1286 1
O O25 4 0.1321 0.1595 0.6291 1
O O26 4 0.1543 0.2644 0.3278 1
O O27 4 0.1664 0.4630 0.5612 1
O O28 4 0.2091 0.3780 0.7295 1
O O29 4 0.2144 0.1288 0.2288 1
O O30 4 0.2192 0.3587 0.8787 1
O O31 4 0.2402 0.1120 0.0610 1
O O32 4 0.2579 0.0984 0.3760 1
O O33 4 0.2785 0.2457 0.5728 1
O O34 4 0.2878 0.3063 0.3054 1
O O35 4 0.2889 0.1985 0.8030 1
O O36 4 0.3278 0.3051 0.0716 1
O O37 4 0.3375 0.4235 0.8234 1
O O38 4 0.3404 0.3819 0.4775 1
O O39 4 0.3441 0.1160 0.9804 1
O O40 4 0.3783 0.4163 0.6261 1
O O41 4 0.3826 0.0926 0.1296 1
O O42 4 0.4030 0.0154 0.3281 1
O O43 4 0.4173 0.2124 0.5600 1
O O44 4 0.4554 0.1254 0.7273 1
O O45 4 0.4607 0.3770 0.2320 1
O O46 4 0.4704 0.3967 0.3805 1
O O47 4 0.4902 0.3586 0.0608 1
] | 0.365 | 0.101 | 0.1659 | 0.0936 |
MP | KPbI3 | data_[K4Pb4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5675]
_cell_length_b [4.7821]
_cell_length_c [17.4581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPbI3]
_chemical_formula_sum '[K4 Pb4 I12]'
_cell_volume [882.2449]
_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 0.0669 0.7500 0.1765 1
Pb Pb1 4 0.1668 0.2500 0.4415 1
I I2 4 0.0248 0.2500 0.6133 1
I I3 4 0.1563 0.2500 0.0094 1
I I4 4 0.2049 0.7500 0.7807 1
] | 2.412 | 0.014 | 0.4973 | 0.0199 |
MP | Li5Cu(HO2)2 | data_[Li20Cu4H8O16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5087]
_cell_length_b [7.4731]
_cell_length_c [10.7927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li5Cu(HO2)2]
_chemical_formula_sum '[Li20 Cu4 H8 O16]'
_cell_volume [444.3040]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2216 0.0060 0.8456 1
Li Li1 4 0.0475 0.7500 0.0470 1
Li Li2 4 0.0528 0.2500 0.7261 1
Li Li3 4 0.0659 0.2500 0.2175 1
Cu Cu4 4 0.0029 0.2500 0.4762 1
H H5 8 0.2482 0.0122 0.1098 1
O O6 8 0.1455 0.5432 0.1738 1
O O7 4 0.2168 0.7500 0.4011 1
O O8 4 0.2365 0.7500 0.8724 1
] | 2.739 | 0.039 | 0.5268 | 0.0447 |
MP | Hf2CuNi | data_[Hf4Cu2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5783]
_cell_length_b [10.9991]
_cell_length_c [15.6792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2CuNi]
_chemical_formula_sum '[Hf4 Cu2 Ni2]'
_cell_volume [1651.8580]
_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 0.2292 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
] | 0.249 | 3.525 | 0.1268 | 0.8465 |
MP | U(BH4)4 | data_[U4B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [7.4502]
_cell_length_b [7.4502]
_cell_length_c [13.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [U(BH4)4]
_chemical_formula_sum '[U4 B16 H64]'
_cell_volume [730.9422]
_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
[
U U0 4 0.0708 0.0708 0.5000 1
B B1 8 0.0738 0.7911 0.6015 1
B B2 8 0.1610 0.7111 0.1232 1
H H3 8 0.0003 0.7772 0.5164 1
H H4 8 0.0096 0.0832 0.1428 1
H H5 8 0.0546 0.6460 0.0617 1
H H6 8 0.0758 0.6546 0.6493 1
H H7 8 0.1239 0.8540 0.3713 1
H H8 8 0.1289 0.6484 0.2082 1
H H9 8 0.1428 0.7745 0.9142 1
H H10 8 0.1745 0.1846 0.3450 1
] | 0.074 | 0.0 | 0.0511 | 0.0 |
MP | KMg2B12H19O30 | data_[K4Mg8B48H76O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.7153]
_cell_length_b [8.5138]
_cell_length_c [14.8080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KMg2B12H19O30]
_chemical_formula_sum '[K4 Mg8 B48 H76 O120]'
_cell_volume [2323.2104]
_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 0.1228 0.2500 1
Mg Mg1 8 0.1378 0.4219 0.1649 1
B B2 8 0.0004 0.3535 0.6084 1
B B3 8 0.0690 0.1624 0.5253 1
B B4 8 0.1106 0.2047 0.6965 1
B B5 8 0.1955 0.0399 0.8069 1
B B6 8 0.2366 0.2977 0.7451 1
B B7 8 0.2414 0.4973 0.0227 1
H H8 8 0.0063 0.4124 0.0668 1
H H9 8 0.0681 0.2011 0.0556 1
H H10 8 0.0962 0.4721 0.3262 1
H H11 8 0.0982 0.2675 0.8682 1
H H12 8 0.1195 0.0432 0.4349 1
H H13 8 0.1219 0.0994 0.1289 1
H H14 8 0.1357 0.4347 0.9829 1
H H15 8 0.1577 0.3472 0.3350 1
H H16 8 0.2042 0.0677 0.5778 1
H H17 4 0.0000 0.2627 0.7500 1
O O18 8 0.0131 0.2698 0.5242 1
O O19 8 0.0314 0.4876 0.1125 1
O O20 8 0.0358 0.2663 0.6896 1
O O21 8 0.0726 0.0927 0.4427 1
O O22 8 0.0786 0.3641 0.8914 1
O O23 8 0.1003 0.2041 0.1155 1
O O24 8 0.1129 0.3785 0.2948 1
O O25 8 0.1165 0.1267 0.6053 1
O O26 8 0.1235 0.1005 0.7730 1
O O27 8 0.1654 0.3379 0.7074 1
O O28 8 0.1720 0.4611 0.0391 1
O O29 8 0.2002 0.0120 0.9083 1
O O30 8 0.2061 0.1093 0.2619 1
O O31 8 0.2467 0.4571 0.4347 1
O O32 8 0.2470 0.3455 0.2101 1
] | 5.378 | 0.006 | 0.6914 | 0.0101 |
MP | V3(O2F)2 | data_[V6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5576]
_cell_length_b [4.7178]
_cell_length_c [5.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V6 O8 F4]'
_cell_volume [200.4078]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1565 0.0347 0.1536 1
V V1 2 0.5000 0.0000 0.5000 1
O O2 4 0.0578 0.2031 0.8589 1
O O3 4 0.3910 0.1880 0.1967 1
F F4 4 0.2579 0.7041 0.9571 1
] | 0.417 | 0.058 | 0.1817 | 0.061 |
MP | Ba(C2O5)2 | data_[Ba4C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5871]
_cell_length_b [6.8935]
_cell_length_c [13.3951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(C2O5)2]
_chemical_formula_sum '[Ba4 C16 O40]'
_cell_volume [1200.7760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1001 0.7500 1
C C1 8 0.0514 0.3124 0.4762 1
C C2 8 0.2316 0.0969 0.0981 1
O O3 8 0.0399 0.3291 0.3821 1
O O4 8 0.0630 0.2956 0.5701 1
O O5 8 0.1444 0.1297 0.0249 1
O O6 8 0.1588 0.0303 0.2893 1
O O7 8 0.1810 0.4356 0.8327 1
] | 0.504 | 0.383 | 0.2061 | 0.2473 |
MP | SmSbO4 | data_[Sm4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7352]
_cell_length_b [5.4965]
_cell_length_c [7.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmSbO4]
_chemical_formula_sum '[Sm4 Sb4 O16]'
_cell_volume [321.7715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1469 0.2251 0.3947 1
Sb Sb1 4 0.3369 0.7318 0.1958 1
O O2 4 0.1178 0.5227 0.1737 1
O O3 4 0.1745 0.0029 0.1253 1
O O4 4 0.3300 0.6294 0.9416 1
O O5 4 0.4357 0.0918 0.8026 1
] | 2.297 | 0.0 | 0.4862 | 0.0 |
MP | Rb3GaP2 | data_[Rb48Ga16P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2471]
_cell_length_b [14.9256]
_cell_length_c [25.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb3GaP2]
_chemical_formula_sum '[Rb48 Ga16 P32]'
_cell_volume [3468.0016]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0401 0.1470 0.9139 1
Rb Rb1 8 0.1094 0.0403 0.2092 1
Rb Rb2 8 0.1406 0.1703 0.7241 1
Rb Rb3 8 0.1408 0.0945 0.4728 1
Rb Rb4 8 0.2137 0.6821 0.3299 1
Rb Rb5 8 0.2187 0.1789 0.0716 1
Ga Ga6 8 0.0285 0.5451 0.1589 1
Ga Ga7 8 0.0492 0.6232 0.9015 1
P P8 8 0.0786 0.6810 0.1957 1
P P9 8 0.1190 0.7357 0.9556 1
P P10 8 0.1759 0.0442 0.6034 1
P P11 8 0.1857 0.5459 0.8345 1
] | 1.164 | 0.0 | 0.3432 | 0.0 |
MP | AlPO4 | data_[Al12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6408]
_cell_length_b [13.7780]
_cell_length_c [14.0674]
_cell_angle_alpha [118.5334]
_cell_angle_beta [90.1626]
_cell_angle_gamma [90.1216]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al12 P12 O48]'
_cell_volume [1471.3280]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.1783 0.5406 0.6654 1
Al Al1 1 0.1861 0.6718 0.1208 1
Al Al2 1 0.1878 0.4515 0.3312 1
Al Al3 1 0.3075 0.1241 0.6694 1
Al Al4 1 0.3153 0.8795 0.3309 1
Al Al5 1 0.3200 0.4506 0.1209 1
Al Al6 1 0.6752 0.6687 0.5414 1
Al Al7 1 0.6857 0.4491 0.1206 1
Al Al8 1 0.6874 0.8800 0.3329 1
Al Al9 1 0.6973 0.1264 0.6698 1
Al Al10 1 0.8185 0.4572 0.3286 1
Al Al11 1 0.8229 0.6739 0.1226 1
P P12 1 0.1750 0.3365 0.8769 1
P P13 1 0.1778 0.1308 0.4609 1
P P14 1 0.1789 0.8748 0.5437 1
P P15 1 0.3074 0.6694 0.5467 1
P P16 1 0.3229 0.5381 0.8743 1
P P17 1 0.3233 0.3325 0.4650 1
P P18 1 0.6732 0.5340 0.8716 1
P P19 1 0.6737 0.3323 0.4632 1
P P20 1 0.8015 0.5355 0.6648 1
P P21 1 0.8181 0.8793 0.5496 1
P P22 1 0.8273 0.1328 0.4631 1
P P23 1 0.8310 0.3369 0.8771 1
O O24 1 0.0012 0.8631 0.5566 1
O O25 1 0.0023 0.3605 0.8521 1
O O26 1 0.0027 0.1663 0.4576 1
O O27 1 0.0033 0.4475 0.3741 1
O O28 1 0.0034 0.6555 0.0659 1
O O29 1 0.1979 0.3618 0.9896 1
O O30 1 0.2067 0.0150 0.3791 1
O O31 1 0.2132 0.2203 0.7893 1
O O32 1 0.2187 0.1669 0.5778 1
O O33 1 0.2231 0.8428 0.4300 1
O O34 1 0.2257 0.6393 0.6272 1
O O35 1 0.2306 0.9893 0.6302 1
O O36 1 0.2421 0.7904 0.5802 1
O O37 1 0.2494 0.5786 0.1579 1
O O38 1 0.2506 0.8044 0.2044 1
O O39 1 0.2533 0.4077 0.5751 1
O O40 1 0.2586 0.4018 0.2066 1
O O41 1 0.2594 0.5674 0.7896 1
O O42 1 0.2601 0.4172 0.8400 1
O O43 1 0.2612 0.2105 0.4230 1
O O44 1 0.2727 0.5895 0.4308 1
O O45 1 0.3111 0.6236 0.9875 1
O O46 1 0.3112 0.3664 0.3806 1
O O47 1 0.4777 0.6904 0.5773 1
O O48 1 0.5000 0.5027 0.8362 1
O O49 1 0.5010 0.9171 0.3765 1
O O50 1 0.5011 0.3155 0.4900 1
O O51 1 0.5022 0.4189 0.0657 1
O O52 1 0.5023 0.1322 0.6704 1
O O53 1 0.6967 0.3652 0.3801 1
O O54 1 0.7041 0.6281 0.9780 1
O O55 1 0.7234 0.5761 0.4176 1
O O56 1 0.7307 0.5602 0.7770 1
O O57 1 0.7385 0.4131 0.5824 1
O O58 1 0.7436 0.6209 0.6374 1
O O59 1 0.7445 0.4177 0.8378 1
O O60 1 0.7470 0.2170 0.4298 1
O O61 1 0.7485 0.8038 0.5896 1
O O62 1 0.7508 0.5776 0.1520 1
O O63 1 0.7558 0.8049 0.2073 1
O O64 1 0.7609 0.3945 0.1982 1
O O65 1 0.7813 0.8509 0.4349 1
O O66 1 0.7882 0.9996 0.6334 1
O O67 1 0.7886 0.1708 0.5803 1
O O68 1 0.7903 0.2215 0.7906 1
O O69 1 0.7913 0.0190 0.3802 1
O O70 1 0.8059 0.3629 0.9894 1
O O71 1 0.9747 0.5272 0.6710 1
] | 1.465 | 0.286 | 0.3888 | 0.2019 |
MP | Li2EuSiO4 | data_[Li6Eu3Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0508]
_cell_length_b [5.0508]
_cell_length_c [12.4884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Li2EuSiO4]
_chemical_formula_sum '[Li6 Eu3 Si3 O12]'
_cell_volume [275.9009]
_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 6 0.0730 0.4069 0.9208 1
Eu Eu1 3 0.0000 0.4212 0.1667 1
Si Si2 3 0.0000 0.2772 0.6667 1
O O3 6 0.0359 0.4864 0.5599 1
O O4 6 0.0687 0.7606 0.9959 1
] | 0.043 | 0.0 | 0.0335 | 0.0 |
MP | Na6HfHS5O21 | data_[Na12Hf2H2S10O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7889]
_cell_length_b [11.0688]
_cell_length_c [10.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na6HfHS5O21]
_chemical_formula_sum '[Na12 Hf2 H2 S10 O42]'
_cell_volume [1045.9971]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0383 0.4508 0.2424 1
Na Na1 2 0.0582 0.6743 0.4922 1
Na Na2 2 0.1376 0.5576 0.9271 1
Na Na3 2 0.3268 0.1602 0.7127 1
Na Na4 2 0.4103 0.4968 0.4684 1
Na Na5 2 0.4761 0.3215 0.9486 1
Hf Hf6 2 0.2282 0.9856 0.2691 1
H H7 2 0.4716 0.4403 0.7140 1
S S8 2 0.1606 0.4199 0.6899 1
S S9 2 0.2126 0.9301 0.5863 1
S S10 2 0.2471 0.0501 0.0068 1
S S11 2 0.2595 0.6817 0.2181 1
S S12 2 0.2999 0.2248 0.3739 1
O O13 2 0.0257 0.4747 0.7456 1
O O14 2 0.1121 0.0320 0.6161 1
O O15 2 0.1246 0.2966 0.6458 1
O O16 2 0.1310 0.0798 0.0985 1
O O17 2 0.1554 0.1485 0.3706 1
O O18 2 0.1609 0.8182 0.6433 1
O O19 2 0.1671 0.6016 0.1285 1
O O20 2 0.1766 0.9725 0.9073 1
O O21 2 0.1882 0.8072 0.2050 1
O O22 2 0.1960 0.9108 0.4469 1
O O23 2 0.2003 0.4997 0.5893 1
O O24 2 0.2515 0.6374 0.3457 1
O O25 2 0.2641 0.3472 0.3265 1
O O26 2 0.2890 0.4182 0.7949 1
O O27 2 0.3114 0.1609 0.9601 1
O O28 2 0.3649 0.9810 0.0932 1
O O29 2 0.3733 0.9606 0.6310 1
O O30 2 0.3854 0.1554 0.2816 1
O O31 2 0.3870 0.2253 0.4970 1
O O32 2 0.4189 0.6899 0.1868 1
O O33 2 0.4463 0.9394 0.3409 1
] | 0.009 | 0.03 | 0.0097 | 0.0364 |
MP | CdCu2SiS4 | data_[Cd2Cu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6607]
_cell_length_b [6.4954]
_cell_length_c [6.2844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CdCu2SiS4]
_chemical_formula_sum '[Cd2 Cu4 Si2 S8]'
_cell_volume [312.7068]
_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 0.6510 0.1268 1
Cu Cu1 4 0.2482 0.8244 0.6298 1
Si Si2 2 0.0000 0.3188 0.6228 1
S S3 4 0.2239 0.1589 0.4954 1
S S4 2 0.0000 0.2901 0.9655 1
S S5 2 0.0000 0.6406 0.5345 1
] | 0.98 | 0.0 | 0.3112 | 0.0 |
MP | La4Al6O15 | data_[La16Al24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.9677]
_cell_length_b [5.0447]
_cell_length_c [21.1929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [La4Al6O15]
_chemical_formula_sum '[La16 Al24 O60]'
_cell_volume [1383.4811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1350 0.1955 0.5499 1
La La1 4 0.1384 0.8145 0.0491 1
La La2 4 0.1429 0.7869 0.8522 1
La La3 4 0.1440 0.2079 0.3529 1
Al Al4 4 0.0783 0.7313 0.4453 1
Al Al5 4 0.0792 0.2738 0.9450 1
Al Al6 4 0.0825 0.7050 0.6645 1
Al Al7 4 0.0846 0.2969 0.1649 1
Al Al8 4 0.1615 0.1828 0.7255 1
Al Al9 4 0.1627 0.8185 0.2246 1
O O10 4 0.0291 0.8400 0.3703 1
O O11 4 0.0304 0.1642 0.8699 1
O O12 4 0.0727 0.6209 0.9476 1
O O13 4 0.0749 0.3847 0.4478 1
O O14 4 0.0755 0.3552 0.6720 1
O O15 4 0.0764 0.6463 0.1715 1
O O16 4 0.1178 0.8564 0.7382 1
O O17 4 0.1192 0.1446 0.2385 1
O O18 4 0.1781 0.7906 0.6117 1
O O19 4 0.1814 0.2061 0.1133 1
O O20 4 0.1987 0.8865 0.4580 1
O O21 4 0.1997 0.1188 0.9595 1
O O22 4 0.2060 0.3019 0.8032 1
O O23 4 0.2062 0.7002 0.3026 1
O O24 2 0.0000 0.1263 0.0000 1
O O25 2 0.0000 0.8810 0.5000 1
] | 1.97 | 0.074 | 0.4518 | 0.0737 |
MP | Li2B2Se5 | data_[Li8B8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [10.7859]
_cell_length_b [5.3344]
_cell_length_c [12.5783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2B2Se5]
_chemical_formula_sum '[Li8 B8 Se20]'
_cell_volume [679.6541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1250 0.0193 0.9324 1
B B1 8 0.1405 0.4480 0.2074 1
Se Se2 8 0.0658 0.3354 0.5614 1
Se Se3 8 0.2466 0.3211 0.8395 1
Se Se4 4 0.0000 0.2456 0.2500 1
] | 1.705 | 0.0 | 0.4205 | 0.0 |
MP | Rb4Zr6CCl18 | data_[Rb8Zr12C2Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7188]
_cell_length_b [17.6686]
_cell_length_c [10.0170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb4Zr6CCl18]
_chemical_formula_sum '[Rb8 Zr12 C2 Cl36]'
_cell_volume [1717.5320]
_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 0.1079 0.3381 0.3180 1
Zr Zr1 8 0.1438 0.0920 0.1489 1
Zr Zr2 4 0.1218 0.0000 0.8567 1
C C3 2 0.0000 0.0000 0.0000 1
Cl Cl4 8 0.0245 0.1023 0.3200 1
Cl Cl5 8 0.1908 0.3027 0.6760 1
Cl Cl6 8 0.2052 0.3976 0.9921 1
Cl Cl7 4 0.0000 0.2045 0.0000 1
Cl Cl8 4 0.1801 0.5000 0.6727 1
Cl Cl9 4 0.2378 0.5000 0.3012 1
] | 1.265 | 0.0 | 0.3593 | 0.0 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [11.5114]
_cell_length_b [11.5114]
_cell_length_c [11.6065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1538.0112]
_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
[
Ce Ce0 8 0.0470 0.2967 0.5467 1
Se Se1 8 0.1575 0.8144 0.5834 1
Se Se2 4 0.0000 0.5000 0.0628 1
Se Se3 4 0.1528 0.3472 0.7500 1
] | 0.91 | 0.531 | 0.298 | 0.3076 |
MP | CdSi7N10 | data_[Cd2Si14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8130]
_cell_length_b [6.8475]
_cell_length_c [9.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CdSi7N10]
_chemical_formula_sum '[Cd2 Si14 N20]'
_cell_volume [438.2891]
_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 0.9949 0.0288 0.2036 1
Si Si1 2 0.1055 0.3997 0.0720 1
Si Si2 2 0.2962 0.3830 0.3815 1
Si Si3 2 0.3552 0.0231 0.0209 1
Si Si4 2 0.4813 0.3698 0.6853 1
Si Si5 2 0.5443 0.0195 0.3259 1
Si Si6 2 0.6606 0.3663 0.9908 1
Si Si7 2 0.8454 0.3839 0.3043 1
N N8 2 0.0744 0.4309 0.4313 1
N N9 2 0.1527 0.1586 0.0364 1
N N10 2 0.2850 0.4944 0.2208 1
N N11 2 0.3237 0.1314 0.3682 1
N N12 2 0.4465 0.1197 0.6725 1
N N13 2 0.4928 0.4611 0.5211 1
N N14 2 0.5592 0.1365 0.9716 1
N N15 2 0.6951 0.4191 0.8226 1
N N16 2 0.7492 0.1534 0.3127 1
N N17 2 0.8802 0.3947 0.1279 1
] | 1.7 | 0.11 | 0.4199 | 0.0999 |
MP | La(ZnAs)3 | data_[La4Zn12As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7135]
_cell_length_b [4.1486]
_cell_length_c [11.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La(ZnAs)3]
_chemical_formula_sum '[La4 Zn12 As12]'
_cell_volume [608.3995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1652 0.2500 0.4460 1
Zn Zn1 4 0.0458 0.2500 0.7349 1
Zn Zn2 4 0.0655 0.7500 0.0377 1
Zn Zn3 4 0.2277 0.2500 0.1557 1
As As4 4 0.0791 0.7500 0.6161 1
As As5 4 0.1400 0.2500 0.9331 1
As As6 4 0.1520 0.7500 0.2405 1
] | 0.177 | 0.0 | 0.0989 | 0.0 |
MP | RbDy(SO4)2 | data_[Rb4Dy4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [9.5840]
_cell_length_b [13.5557]
_cell_length_c [5.3494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [RbDy(SO4)2]
_chemical_formula_sum '[Rb4 Dy4 S8 O32]'
_cell_volume [694.9780]
_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 0.0777 0.2500 0.2500 1
Dy Dy1 4 0.2500 0.0000 0.6729 1
S S2 8 0.0865 0.5829 0.2640 1
O O3 8 0.0641 0.1097 0.7813 1
O O4 8 0.1025 0.0223 0.3145 1
O O5 8 0.1525 0.5996 0.5125 1
O O6 8 0.1574 0.6424 0.0652 1
] | 5.719 | 0.0 | 0.7069 | 0.0 |
MP | Sb(PO3)5 | data_[Sb2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2222]
_cell_length_b [14.0193]
_cell_length_c [8.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sb(PO3)5]
_chemical_formula_sum '[Sb2 P10 O30]'
_cell_volume [622.1037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.5000 0.0000 0.5000 1
P P1 4 0.0184 0.6436 0.5295 1
P P2 4 0.3685 0.5836 0.8353 1
P P3 2 0.4605 0.2500 0.9807 1
O O4 4 0.1427 0.6444 0.7051 1
O O5 4 0.1708 0.5804 0.4329 1
O O6 4 0.2349 0.5333 0.9445 1
O O7 4 0.2732 0.1201 0.4973 1
O O8 4 0.4195 0.1612 0.1146 1
O O9 4 0.4894 0.5141 0.7216 1
O O10 2 0.0405 0.7500 0.4708 1
O O11 2 0.2312 0.2500 0.8533 1
O O12 2 0.2596 0.7500 0.0279 1
] | 0.214 | 0.081 | 0.1137 | 0.079 |
MP | Mo2(PO4)3 | data_[Mo8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.2929]
_cell_length_b [8.7603]
_cell_length_c [9.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mo2(PO4)3]
_chemical_formula_sum '[Mo8 P12 O48]'
_cell_volume [994.4520]
_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
[
Mo Mo0 4 0.1069 0.7494 0.3227 1
Mo Mo1 4 0.1090 0.2495 0.8247 1
P P2 4 0.1425 0.8921 0.0005 1
P P3 4 0.1428 0.1093 0.4983 1
P P4 2 0.0000 0.4640 0.0000 1
P P5 2 0.0000 0.5362 0.5000 1
O O6 4 0.0440 0.8225 0.8295 1
O O7 4 0.0468 0.1830 0.3297 1
O O8 4 0.0646 0.5715 0.1692 1
O O9 4 0.0687 0.4374 0.6689 1
O O10 4 0.0761 0.6375 0.4816 1
O O11 4 0.0807 0.3727 0.9914 1
O O12 4 0.1418 0.9326 0.4626 1
O O13 4 0.1419 0.0668 0.9838 1
O O14 4 0.1445 0.1248 0.6673 1
O O15 4 0.1450 0.8562 0.1701 1
O O16 4 0.2405 0.8237 0.0178 1
O O17 4 0.2442 0.1699 0.5197 1
] | 1.049 | 0.009 | 0.3236 | 0.014 |
MP | Rb6LiPr11Se12(Cl4O9)4 | data_[Rb24Li4Pr44Se48Cl64O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [16.1169]
_cell_length_b [16.1169]
_cell_length_c [25.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb6LiPr11Se12(Cl4O9)4]
_chemical_formula_sum '[Rb24 Li4 Pr44 Se48 Cl64 O144]'
_cell_volume [6545.6892]
_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 16 0.1201 0.1294 0.5000 1
Rb Rb1 8 0.1237 0.3763 0.0000 1
Li Li2 4 0.0000 0.5000 0.2500 1
Pr Pr3 16 0.0000 0.2569 0.2500 1
Pr Pr4 16 0.1213 0.3787 0.3763 1
Pr Pr5 8 0.2500 0.2500 0.2500 1
Pr Pr6 4 0.0000 0.0000 0.2500 1
Se Se7 32 0.1215 0.1497 0.6600 1
Se Se8 16 0.1076 0.3924 0.8285 1
Cl Cl9 32 0.0070 0.2650 0.4249 1
Cl Cl10 16 0.2391 0.2609 0.4236 1
Cl Cl11 8 0.0000 0.0000 0.0772 1
Cl Cl12 8 0.0000 0.5000 0.0758 1
O O13 32 0.0026 0.3789 0.1852 1
O O14 32 0.0381 0.1245 0.6992 1
O O15 32 0.1209 0.2075 0.8024 1
O O16 32 0.1237 0.2539 0.6824 1
O O17 16 0.1398 0.3602 0.7658 1
] | 3.073 | 0.0 | 0.5539 | 0.0 |
MP | Li3NiO2F | data_[Li12Ni4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.5691]
_cell_length_b [9.5221]
_cell_length_c [3.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li3NiO2F]
_chemical_formula_sum '[Li12 Ni4 O8 F4]'
_cell_volume [295.0516]
_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 0.0994 0.8384 0.0000 1
Li Li1 4 0.1449 0.0783 0.5000 1
Li Li2 4 0.1568 0.6707 0.5000 1
Ni Ni3 4 0.1193 0.3979 0.0000 1
O O4 4 0.1022 0.6121 0.0000 1
O O5 4 0.1633 0.8784 0.5000 1
F F6 4 0.1193 0.1533 0.0000 1
] | 2.769 | 0.097 | 0.5293 | 0.0907 |
MP | Na2Cu3(SiO3)4 | data_[Na8Cu12Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6289]
_cell_length_b [10.4048]
_cell_length_c [13.7263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2Cu3(SiO3)4]
_chemical_formula_sum '[Na8 Cu12 Si16 O48]'
_cell_volume [1089.5507]
_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 0.0394 0.7500 0.1681 1
Na Na1 4 0.1880 0.7500 0.4836 1
Si Si2 8 0.1803 0.0309 0.6238 1
Si Si3 8 0.2207 0.5248 0.3376 1
Cu Cu4 4 0.0000 0.0000 0.0000 1
Cu Cu5 4 0.2343 0.7500 0.7184 1
Cu Cu6 4 0.2474 0.2500 0.4429 1
O O7 8 0.0284 0.5742 0.3804 1
O O8 8 0.1303 0.0922 0.9040 1
O O9 8 0.2096 0.6222 0.6185 1
O O10 8 0.2173 0.6073 0.0350 1
O O11 8 0.2354 0.1321 0.3297 1
O O12 8 0.2365 0.5888 0.2271 1
] | 0.619 | 0.029 | 0.2354 | 0.0354 |
MP | Te3I(OF5)3 | data_[Te12I4O12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9021]
_cell_length_b [10.0152]
_cell_length_c [10.6815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te3I(OF5)3]
_chemical_formula_sum '[Te12 I4 O12 F60]'
_cell_volume [1593.3578]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1136 0.6419 0.3742 1
Te Te1 4 0.2101 0.1579 0.3976 1
Te Te2 4 0.4458 0.7199 0.3153 1
I I3 4 0.3085 0.0259 0.9640 1
O O4 4 0.2205 0.5344 0.3367 1
O O5 4 0.2286 0.1880 0.0011 1
O O6 4 0.3757 0.6577 0.4481 1
F F7 4 0.0126 0.7445 0.4046 1
F F8 4 0.0428 0.5184 0.2849 1
F F9 4 0.0965 0.5473 0.5235 1
F F10 4 0.1044 0.2309 0.3259 1
F F11 4 0.1316 0.7348 0.2255 1
F F12 4 0.1436 0.0765 0.5223 1
F F13 4 0.1845 0.7341 0.9645 1
F F14 4 0.1904 0.0088 0.2947 1
F F15 4 0.2774 0.2317 0.2673 1
F F16 4 0.3146 0.0741 0.4618 1
F F17 4 0.3555 0.6649 0.7526 1
F F18 4 0.4062 0.5848 0.2039 1
F F19 4 0.4548 0.1089 0.1341 1
F F20 4 0.4814 0.2172 0.8122 1
F F21 4 0.4929 0.6438 0.9176 1
] | 2.011 | 0.017 | 0.4564 | 0.0232 |
MP | LiFe2(PO4)2 | data_[Li2Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1756]
_cell_length_b [5.4265]
_cell_length_c [6.3655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiFe2(PO4)2]
_chemical_formula_sum '[Li2 Fe4 P4 O16]'
_cell_volume [282.3728]
_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 0.3255 0.0000 0.2601 1
Fe Fe1 2 0.4914 0.5000 0.9945 1
Fe Fe2 2 0.4937 0.5000 0.5142 1
P P3 2 0.1509 0.5000 0.2526 1
P P4 2 0.3448 0.0000 0.7628 1
O O5 4 0.0320 0.2680 0.2420 1
O O6 4 0.4562 0.2362 0.7716 1
O O7 2 0.2337 0.0000 0.9589 1
O O8 2 0.2463 0.0000 0.5561 1
O O9 2 0.2489 0.5000 0.4553 1
O O10 2 0.2608 0.5000 0.0596 1
] | 1.621 | 0.032 | 0.4098 | 0.0383 |
MP | LiCoSnO4 | data_[Li4Co4Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9513]
_cell_length_b [6.3379]
_cell_length_c [8.2370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCoSnO4]
_chemical_formula_sum '[Li4 Co4 Sn4 O16]'
_cell_volume [310.6902]
_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
Co Co1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0499 0.7513 1
O O4 8 0.2405 0.2500 0.9858 1
] | 0.475 | 0.069 | 0.1982 | 0.0698 |
MP | HgPSe3 | data_[Hg8P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7001]
_cell_length_b [11.6524]
_cell_length_c [15.1901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgPSe3]
_chemical_formula_sum '[Hg8 P8 Se24]'
_cell_volume [1174.6104]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.1745 0.4023 0.9373 1
P P1 8 0.2068 0.2682 0.4242 1
Se Se2 8 0.1204 0.0800 0.6113 1
Se Se3 8 0.1240 0.3028 0.1015 1
Se Se4 8 0.2125 0.3846 0.6471 1
] | 1.207 | 0.0 | 0.3502 | 0.0 |
MP | FeF3 | data_[Fe6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2971]
_cell_length_b [5.2971]
_cell_length_c [13.5724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [FeF3]
_chemical_formula_sum '[Fe6 F18]'
_cell_volume [329.8126]
_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
[
Fe Fe0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.4124 0.2500 1
] | 3.106 | 0.0 | 0.5565 | 0.0 |
MP | Si3N4 | data_[Si12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5238]
_cell_length_b [5.5778]
_cell_length_c [4.5758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si12 N16]'
_cell_volume [243.0735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0923 0.2500 0.4398 1
Si Si2 4 0.2259 0.7500 0.4912 1
N N3 8 0.1626 0.0047 0.2579 1
N N4 4 0.0714 0.7500 0.7435 1
N N5 4 0.0917 0.2500 0.8125 1
] | 3.908 | 0.288 | 0.612 | 0.2029 |
MP | Li2Cr(PO3)4 | data_[Li8Cr4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1881]
_cell_length_b [14.3105]
_cell_length_c [7.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cr(PO3)4]
_chemical_formula_sum '[Li8 Cr4 P16 O48]'
_cell_volume [979.6196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1613 0.3413 0.6875 1
Cr Cr1 4 0.0000 0.1286 0.2500 1
P P2 8 0.1080 0.3295 0.1132 1
P P3 8 0.1500 0.0785 0.6835 1
O O4 8 0.0472 0.3419 0.9249 1
O O5 8 0.1403 0.0264 0.1748 1
O O6 8 0.1474 0.2318 0.1797 1
O O7 8 0.1938 0.1316 0.5219 1
O O8 8 0.2451 0.3969 0.1421 1
O O9 4 0.0000 0.1224 0.7500 1
O O10 4 0.0000 0.3774 0.2500 1
] | 3.443 | 0.03 | 0.5812 | 0.0364 |
MP | Li4CoOF5 | data_[Li16Co4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6776]
_cell_length_b [7.5410]
_cell_length_c [10.1366]
_cell_angle_alpha [103.5880]
_cell_angle_beta [101.4079]
_cell_angle_gamma [108.0437]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4CoOF5]
_chemical_formula_sum '[Li16 Co4 O4 F20]'
_cell_volume [451.0846]
_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 2 0.0502 0.8302 0.2498 1
Li Li1 2 0.0904 0.6832 0.4780 1
Li Li2 2 0.1587 0.8163 0.7724 1
Li Li3 2 0.1943 0.6673 0.0003 1
Li Li4 2 0.3049 0.3316 0.4968 1
Li Li5 2 0.3449 0.1870 0.7256 1
Li Li6 2 0.4062 0.3130 0.0220 1
Li Li7 2 0.4453 0.1706 0.2527 1
Co Co8 2 0.2464 0.4933 0.2468 1
Co Co9 1 0.0000 0.0000 0.0000 1
Co Co10 1 0.5000 0.0000 0.5000 1
O O11 2 0.1269 0.2541 0.1264 1
O O12 2 0.3771 0.7516 0.3759 1
F F13 2 0.0188 0.5737 0.1371 1
F F14 2 0.0682 0.4105 0.3882 1
F F15 2 0.1243 0.2483 0.6230 1
F F16 2 0.1818 0.0904 0.8587 1
F F17 2 0.2202 0.9331 0.1069 1
F F18 2 0.2685 0.0714 0.3860 1
F F19 2 0.3192 0.9097 0.6384 1
F F20 2 0.3744 0.7489 0.8750 1
F F21 2 0.4296 0.5886 0.1099 1
F F22 2 0.4808 0.4296 0.3608 1
] | 0.532 | 0.079 | 0.2135 | 0.0775 |
MP | Na2Ca6Mg7Fe(SiO3)16 | data_[Na4Ca12Mg14Fe2Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [19.6373]
_cell_length_b [18.0345]
_cell_length_c [5.3292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Ca6Mg7Fe(SiO3)16]
_chemical_formula_sum '[Na4 Ca12 Mg14 Fe2 Si32 O96]'
_cell_volume [1822.9323]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.1476 0.5000 1
Na Na1 2 0.0000 0.8498 0.0000 1
Ca Ca2 4 0.2493 0.3997 0.9967 1
Ca Ca3 4 0.2499 0.1008 0.4999 1
Ca Ca4 2 0.0000 0.3491 0.0000 1
Ca Ca5 2 0.0000 0.6513 0.5000 1
Mg Mg6 4 0.2495 0.7962 0.5006 1
Mg Mg7 4 0.2498 0.7046 0.0009 1
Mg Mg8 2 0.0000 0.0467 0.0000 1
Mg Mg9 2 0.0000 0.4541 0.5000 1
Mg Mg10 2 0.0000 0.5465 0.0000 1
Fe Fe11 2 0.0000 0.9505 0.5000 1
Si Si12 4 0.1063 0.7969 0.6965 1
Si Si13 4 0.1063 0.7050 0.1950 1
Si Si14 4 0.1065 0.2954 0.6930 1
Si Si15 4 0.1073 0.2043 0.1955 1
Si Si16 4 0.1426 0.0450 0.8035 1
Si Si17 4 0.1429 0.5471 0.8050 1
Si Si18 4 0.1430 0.9530 0.3064 1
Si Si19 4 0.1431 0.4539 0.3051 1
O O20 4 0.0573 0.0378 0.7210 1
O O21 4 0.0575 0.9583 0.2322 1
O O22 4 0.0575 0.5444 0.7222 1
O O23 4 0.0577 0.4559 0.2226 1
O O24 4 0.0684 0.6261 0.2036 1
O O25 4 0.0687 0.8767 0.6969 1
O O26 4 0.0687 0.3743 0.7035 1
O O27 4 0.0710 0.1241 0.1936 1
O O28 4 0.0754 0.7432 0.9012 1
O O29 4 0.0755 0.7561 0.4077 1
O O30 4 0.0757 0.2579 0.3986 1
O O31 4 0.0757 0.2445 0.9060 1
O O32 4 0.1745 0.5087 0.1001 1
O O33 4 0.1747 0.4925 0.6004 1
O O34 4 0.1747 0.0068 0.0994 1
O O35 4 0.1763 0.9917 0.6005 1
O O36 4 0.1803 0.1237 0.7931 1
O O37 4 0.1808 0.8749 0.2923 1
O O38 4 0.1816 0.6249 0.7935 1
O O39 4 0.1821 0.3763 0.2942 1
O O40 4 0.1919 0.7957 0.7791 1
O O41 4 0.1920 0.7061 0.2771 1
O O42 4 0.1922 0.2938 0.7755 1
O O43 4 0.1930 0.2063 0.2776 1
] | 0.025 | 0.024 | 0.0219 | 0.0305 |
MP | Li6MnS4 | data_[Li12Mn2S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.0471]
_cell_length_b [8.0471]
_cell_length_c [5.8039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6MnS4]
_chemical_formula_sum '[Li12 Mn2 S8]'
_cell_volume [375.8348]
_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 8 0.2257 0.2257 0.0000 1
Li Li1 4 0.0000 0.5000 0.4623 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
S S3 8 0.0000 0.2569 0.7157 1
] | 1.947 | 0.0 | 0.4492 | 0.0 |
MP | Ca2PI | data_[Ca6P3I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3104]
_cell_length_b [4.3104]
_cell_length_c [22.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2PI]
_chemical_formula_sum '[Ca6 P3 I3]'
_cell_volume [361.4518]
_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
[
Ca Ca0 6 0.0000 0.0000 0.2293 1
P P1 3 -0.0000 -0.0000 0.5000 1
I I2 3 0.0000 0.0000 0.0000 1
] | 1.7 | 0.0 | 0.4199 | 0.0 |
MP | Sr3Ca5Mn8O20 | data_[Sr12Ca20Mn32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1954]
_cell_length_b [11.2069]
_cell_length_c [15.5713]
_cell_angle_alpha [90.2691]
_cell_angle_beta [90.3432]
_cell_angle_gamma [91.1213]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Ca5Mn8O20]
_chemical_formula_sum '[Sr12 Ca20 Mn32 O80]'
_cell_volume [1953.2454]
_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 1 0.0010 0.0029 0.1160 1
Sr Sr1 1 0.2472 0.2307 0.6213 1
Sr Sr2 1 0.2520 0.2338 0.1177 1
Sr Sr3 1 0.2596 0.2345 0.3861 1
Sr Sr4 1 0.2641 0.2352 0.8833 1
Sr Sr5 1 0.4950 0.5131 0.3758 1
Sr Sr6 1 0.4996 0.0046 0.1154 1
Sr Sr7 1 0.5014 0.0041 0.6182 1
Sr Sr8 1 0.7531 0.2324 0.1191 1
Sr Sr9 1 0.7579 0.2357 0.3857 1
Sr Sr10 1 0.9926 0.5118 0.8752 1
Sr Sr11 1 0.9948 0.5117 0.3755 1
Ca Ca12 1 0.0013 0.9572 0.3842 1
Ca Ca13 1 0.0017 0.9585 0.8839 1
Ca Ca14 1 0.0045 0.0016 0.6110 1
Ca Ca15 1 0.2511 0.7782 0.6202 1
Ca Ca16 1 0.2514 0.7791 0.1206 1
Ca Ca17 1 0.2564 0.7631 0.8766 1
Ca Ca18 1 0.2574 0.7645 0.3757 1
Ca Ca19 1 0.4844 0.5444 0.1295 1
Ca Ca20 1 0.4875 0.5440 0.6297 1
Ca Ca21 1 0.4970 0.5137 0.8733 1
Ca Ca22 1 0.4994 0.9575 0.8836 1
Ca Ca23 1 0.4995 0.9584 0.3853 1
Ca Ca24 1 0.7481 0.2314 0.6192 1
Ca Ca25 1 0.7539 0.7787 0.1206 1
Ca Ca26 1 0.7541 0.7541 0.8737 1
Ca Ca27 1 0.7558 0.7618 0.3758 1
Ca Ca28 1 0.7559 0.7817 0.6199 1
Ca Ca29 1 0.7664 0.2223 0.8897 1
Ca Ca30 1 0.9846 0.5455 0.1293 1
Ca Ca31 1 0.9856 0.5464 0.6296 1
Mn Mn32 1 0.0022 0.7598 0.7472 1
Mn Mn33 1 0.0031 0.7553 0.2481 1
Mn Mn34 1 0.0140 0.2402 0.5019 1
Mn Mn35 1 0.0168 0.2443 0.9972 1
Mn Mn36 1 0.2334 0.5076 0.4941 1
Mn Mn37 1 0.2358 0.5113 0.9900 1
Mn Mn38 1 0.2501 0.9933 0.4970 1
Mn Mn39 1 0.2515 0.9943 0.9951 1
Mn Mn40 1 0.2559 0.5193 0.2515 1
Mn Mn41 1 0.2598 0.5201 0.7505 1
Mn Mn42 1 0.2604 0.9886 0.7517 1
Mn Mn43 1 0.2615 0.9906 0.2523 1
Mn Mn44 1 0.4709 0.2673 0.2460 1
Mn Mn45 1 0.4744 0.2680 0.7454 1
Mn Mn46 1 0.4976 0.7433 0.0013 1
Mn Mn47 1 0.4991 0.7461 0.5040 1
Mn Mn48 1 0.5041 0.7552 0.2474 1
Mn Mn49 1 0.5052 0.7530 0.7487 1
Mn Mn50 1 0.5218 0.2442 0.5015 1
Mn Mn51 1 0.5223 0.2468 0.9957 1
Mn Mn52 1 0.7343 0.5061 0.9886 1
Mn Mn53 1 0.7378 0.5082 0.4958 1
Mn Mn54 1 0.7513 0.9918 0.9941 1
Mn Mn55 1 0.7524 0.5162 0.7462 1
Mn Mn56 1 0.7530 0.9956 0.4966 1
Mn Mn57 1 0.7553 0.5185 0.2514 1
Mn Mn58 1 0.7609 0.9898 0.2526 1
Mn Mn59 1 0.7614 0.9943 0.7512 1
Mn Mn60 1 0.9563 0.2650 0.7433 1
Mn Mn61 1 0.9702 0.2655 0.2465 1
Mn Mn62 1 0.9972 0.7469 0.0019 1
Mn Mn63 1 0.9985 0.7471 0.5030 1
O O64 1 0.0283 0.2147 0.6320 1
O O65 1 0.0311 0.2357 0.1281 1
O O66 1 0.0377 0.7557 0.1253 1
O O67 1 0.0403 0.7551 0.6264 1
O O68 1 0.0937 0.6038 0.9999 1
O O69 1 0.0942 0.6049 0.5011 1
O O70 1 0.1025 0.5934 0.2508 1
O O71 1 0.1051 0.5885 0.7523 1
O O72 1 0.1169 0.0962 0.4775 1
O O73 1 0.1212 0.1006 0.9755 1
O O74 1 0.1359 0.8528 0.9819 1
O O75 1 0.1376 0.8500 0.4813 1
O O76 1 0.1437 0.8608 0.2731 1
O O77 1 0.1463 0.8575 0.7745 1
O O78 1 0.1468 0.3599 0.5124 1
O O79 1 0.1542 0.3619 0.0025 1
O O80 1 0.2185 0.9948 0.6279 1
O O81 1 0.2278 0.9976 0.1270 1
O O82 1 0.2699 0.4751 0.3733 1
O O83 1 0.2879 0.4831 0.8741 1
O O84 1 0.2889 0.9932 0.3753 1
O O85 1 0.2893 0.9935 0.8740 1
O O86 1 0.3345 0.1462 0.2483 1
O O87 1 0.3404 0.1418 0.7464 1
O O88 1 0.3491 0.6275 0.0284 1
O O89 1 0.3548 0.6219 0.5247 1
O O90 1 0.3553 0.6553 0.7212 1
O O91 1 0.3575 0.6570 0.2250 1
O O92 1 0.3618 0.4036 0.7020 1
O O93 1 0.3619 0.4046 0.2043 1
O O94 1 0.3732 0.1543 0.5080 1
O O95 1 0.3763 0.1534 0.0035 1
O O96 1 0.3855 0.8812 0.5131 1
O O97 1 0.3863 0.8803 0.0104 1
O O98 1 0.4079 0.8912 0.7403 1
O O99 1 0.4083 0.8939 0.2396 1
O O100 1 0.4655 0.7355 0.8754 1
O O101 1 0.4688 0.7419 0.3754 1
O O102 1 0.4935 0.2980 0.8735 1
O O103 1 0.4999 0.2865 0.3750 1
O O104 1 0.5331 0.2387 0.1274 1
O O105 1 0.5409 0.7528 0.1243 1
O O106 1 0.5413 0.2312 0.6303 1
O O107 1 0.5421 0.7539 0.6278 1
O O108 1 0.5867 0.5942 0.9964 1
O O109 1 0.5958 0.5905 0.7555 1
O O110 1 0.5962 0.6038 0.5016 1
O O111 1 0.6018 0.5931 0.2504 1
O O112 1 0.6190 0.0963 0.4750 1
O O113 1 0.6214 0.0983 0.9716 1
O O114 1 0.6374 0.8486 0.9798 1
O O115 1 0.6440 0.8606 0.2735 1
O O116 1 0.6447 0.8557 0.4830 1
O O117 1 0.6453 0.8596 0.7732 1
O O118 1 0.6625 0.3553 0.5125 1
O O119 1 0.6680 0.3505 0.0007 1
O O120 1 0.7259 0.9965 0.1269 1
O O121 1 0.7264 0.9988 0.6264 1
O O122 1 0.7693 0.4797 0.3734 1
O O123 1 0.7743 0.4841 0.8704 1
O O124 1 0.7918 0.9923 0.3764 1
O O125 1 0.7937 0.9955 0.8730 1
O O126 1 0.8026 0.1618 0.7514 1
O O127 1 0.8344 0.1446 0.2488 1
O O128 1 0.8500 0.6238 0.0252 1
O O129 1 0.8551 0.6295 0.5256 1
O O130 1 0.8568 0.4024 0.6891 1
O O131 1 0.8580 0.6569 0.2249 1
O O132 1 0.8580 0.6602 0.7265 1
O O133 1 0.8630 0.4044 0.2047 1
O O134 1 0.8643 0.1489 0.5101 1
O O135 1 0.8731 0.1482 0.0046 1
O O136 1 0.8856 0.8802 0.0120 1
O O137 1 0.8917 0.8867 0.5151 1
O O138 1 0.9078 0.8943 0.2399 1
O O139 1 0.9157 0.9073 0.7340 1
O O140 1 0.9648 0.7436 0.8746 1
O O141 1 0.9656 0.7414 0.3762 1
O O142 1 0.9851 0.2837 0.8723 1
O O143 1 0.9936 0.2835 0.3755 1
] | 0.024 | 0.108 | 0.0212 | 0.0985 |
MP | AuBr | data_[Au8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4896]
_cell_length_b [7.4896]
_cell_length_c [9.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [AuBr]
_chemical_formula_sum '[Au8 Br8]'
_cell_volume [518.7913]
_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
[
Au Au0 8 0.0000 0.2500 0.6250 1
Br Br1 8 0.0000 0.0000 0.2040 1
] | 1.972 | 0.018 | 0.452 | 0.0243 |
MP | SbAsO5 | data_[Sb4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9911]
_cell_length_b [8.9646]
_cell_length_c [9.3159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbAsO5]
_chemical_formula_sum '[Sb4 As4 O20]'
_cell_volume [416.8226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1185 0.1529 0.3973 1
As As1 4 0.1097 0.5286 0.7885 1
O O2 4 0.0516 0.5005 0.9698 1
O O3 4 0.0796 0.8252 0.0304 1
O O4 4 0.1728 0.6137 0.2491 1
O O5 4 0.1849 0.0198 0.8077 1
O O6 4 0.2210 0.7065 0.7481 1
] | 1.758 | 0.0 | 0.4271 | 0.0 |
MP | Li4Co2Ni5O12 | data_[Li12Co6Ni15O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0609]
_cell_length_b [9.7225]
_cell_length_c [13.1703]
_cell_angle_alpha [80.2161]
_cell_angle_beta [80.1269]
_cell_angle_gamma [84.7007]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co2Ni5O12]
_chemical_formula_sum '[Li12 Co6 Ni15 O36]'
_cell_volume [627.8191]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0593 0.5036 0.8918 1
Li Li1 1 0.1117 0.0011 0.2857 1
Li Li2 1 0.1390 0.7463 0.9733 1
Li Li3 1 0.2314 0.9990 0.0540 1
Li Li4 1 0.2640 0.5013 0.4425 1
Li Li5 1 0.3955 0.4981 0.2180 1
Li Li6 1 0.4417 0.9984 0.6135 1
Li Li7 1 0.4664 0.7590 0.3088 1
Li Li8 1 0.6034 0.5010 0.7786 1
Li Li9 1 0.7299 0.5045 0.5550 1
Li Li10 1 0.7771 0.9975 0.9441 1
Li Li11 1 0.8119 0.7548 0.6414 1
Co Co12 1 0.0772 0.2520 0.5834 1
Co Co13 1 0.2470 0.7478 0.7529 1
Co Co14 1 0.4144 0.2483 0.9172 1
Co Co15 1 0.5932 0.7478 0.0863 1
Co Co16 1 0.7490 0.2492 0.2508 1
Co Co17 1 0.9102 0.7519 0.4179 1
Ni Ni18 1 0.0446 0.7463 0.1914 1
Ni Ni19 1 0.1530 0.5036 0.6672 1
Ni Ni20 1 0.1947 0.2505 0.3621 1
Ni Ni21 1 0.3002 0.2499 0.1397 1
Ni Ni22 1 0.3281 0.9976 0.8315 1
Ni Ni23 1 0.3697 0.7490 0.5264 1
Ni Ni24 1 0.4948 0.5028 0.0010 1
Ni Ni25 1 0.5314 0.2504 0.6936 1
Ni Ni26 1 0.6348 0.2499 0.4718 1
Ni Ni27 1 0.6707 0.9964 0.1721 1
Ni Ni28 1 0.6955 0.7520 0.8588 1
Ni Ni29 1 0.8230 0.5032 0.3306 1
Ni Ni30 1 0.8587 0.2512 0.0285 1
Ni Ni31 1 0.9662 0.2463 0.8055 1
Ni Ni32 1 0.9964 0.9969 0.5041 1
O O33 1 0.0385 0.6334 0.5321 1
O O34 1 0.0410 0.8607 0.8365 1
O O35 1 0.0502 0.3613 0.2480 1
O O36 1 0.1188 0.6283 0.3266 1
O O37 1 0.1219 0.1289 0.9283 1
O O38 1 0.1669 0.8577 0.6208 1
O O39 1 0.2039 0.3608 0.0098 1
O O40 1 0.2048 0.8612 0.4119 1
O O41 1 0.2132 0.1392 0.7002 1
O O42 1 0.2887 0.3656 0.7982 1
O O43 1 0.2898 0.1418 0.4897 1
O O44 1 0.3087 0.6382 0.0954 1
O O45 1 0.3656 0.3699 0.5715 1
O O46 1 0.3760 0.8677 0.1698 1
O O47 1 0.3807 0.6338 0.8660 1
O O48 1 0.4474 0.1365 0.2543 1
O O49 1 0.4488 0.6311 0.6568 1
O O50 1 0.4867 0.8626 0.9596 1
O O51 1 0.5183 0.3647 0.3411 1
O O52 1 0.5376 0.1330 0.0356 1
O O53 1 0.5410 0.8610 0.7459 1
O O54 1 0.6031 0.3584 0.1295 1
O O55 1 0.6124 0.6375 0.4328 1
O O56 1 0.6210 0.1346 0.8292 1
O O57 1 0.7052 0.3667 0.9052 1
O O58 1 0.7071 0.8625 0.5060 1
O O59 1 0.7084 0.6374 0.1968 1
O O60 1 0.7897 0.6408 0.9816 1
O O61 1 0.7913 0.1380 0.5940 1
O O62 1 0.8253 0.8593 0.2960 1
O O63 1 0.8590 0.3698 0.6754 1
O O64 1 0.8790 0.8705 0.0746 1
O O65 1 0.8961 0.1413 0.3722 1
O O66 1 0.9457 0.6344 0.7660 1
O O67 1 0.9563 0.3686 0.4638 1
O O68 1 0.9780 0.1352 0.1600 1
] | 0.005 | 0.047 | 0.0061 | 0.0518 |
MP | K4TiO4 | data_[K16Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.5920]
_cell_length_b [9.9196]
_cell_length_c [7.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K4TiO4]
_chemical_formula_sum '[K16 Ti4 O16]'
_cell_volume [709.8719]
_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 0.1592 0.2954 0.7500 1
K K1 8 0.1677 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.3263 0.2500 1
O O3 8 0.0000 0.2158 0.0465 1
O O4 8 0.1623 0.4283 0.2500 1
] | 3.165 | 0.083 | 0.561 | 0.0805 |
MP | K2W4O13 | data_[K6W12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8863]
_cell_length_b [15.9913]
_cell_length_c [16.0144]
_cell_angle_alpha [119.8932]
_cell_angle_beta [90.0306]
_cell_angle_gamma [90.0075]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2W4O13]
_chemical_formula_sum '[K6 W12 O39]'
_cell_volume [862.8400]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.4728 0.1940 0.5047 1
K K1 1 0.4731 0.3142 0.8102 1
K K2 1 0.5002 0.9980 0.9991 1
K K3 1 0.5269 0.6857 0.1827 1
K K4 1 0.5276 0.8145 0.5016 1
K K5 1 0.5278 0.4988 0.3146 1
W W6 1 0.0226 0.4508 0.0878 1
W W7 1 0.0233 0.9113 0.3611 1
W W8 1 0.0257 0.8227 0.0880 1
W W9 1 0.0266 0.2672 0.1781 1
W W10 1 0.0273 0.6374 0.5495 1
W W11 1 0.0283 0.9095 0.7341 1
W W12 1 0.9693 0.7295 0.8198 1
W W13 1 0.9723 0.0903 0.2679 1
W W14 1 0.9724 0.1775 0.9107 1
W W15 1 0.9754 0.5484 0.9088 1
W W16 1 0.9766 0.0867 0.6380 1
W W17 1 0.9783 0.3630 0.4548 1
O O18 1 0.0010 0.5003 0.5004 1
O O19 1 0.0011 0.5019 0.0020 1
O O20 1 0.0011 0.9610 0.6516 1
O O21 1 0.0013 0.6909 0.0400 1
O O22 1 0.0024 0.3493 0.3092 1
O O23 1 0.0029 0.1505 0.1820 1
O O24 1 0.0035 0.8183 0.9685 1
O O25 1 0.0039 0.0319 0.8490 1
O O26 1 0.0104 0.3783 0.1563 1
O O27 1 0.0109 0.8429 0.2221 1
O O28 1 0.0121 0.7789 0.6205 1
O O29 1 0.0137 0.6306 0.4340 1
O O30 1 0.0150 0.8036 0.3699 1
O O31 1 0.0156 0.5657 0.1967 1
O O32 1 0.4878 0.5587 0.9223 1
O O33 1 0.4880 0.0779 0.6375 1
O O34 1 0.4884 0.3620 0.4412 1
O O35 1 0.4899 0.7349 0.8291 1
O O36 1 0.4903 0.0952 0.2669 1
O O37 1 0.4904 0.1715 0.9044 1
O O38 1 0.5091 0.8297 0.0960 1
O O39 1 0.5095 0.2658 0.1703 1
O O40 1 0.5103 0.9050 0.7338 1
O O41 1 0.5120 0.9210 0.3629 1
O O42 1 0.5121 0.4415 0.0792 1
O O43 1 0.5131 0.6387 0.5572 1
O O44 1 0.9814 0.4310 0.8069 1
O O45 1 0.9836 0.3615 0.5636 1
O O46 1 0.9851 0.1949 0.6303 1
O O47 1 0.9894 0.1572 0.7782 1
O O48 1 0.9901 0.2213 0.3775 1
O O49 1 0.9905 0.6226 0.8446 1
O O50 1 0.9955 0.6548 0.6890 1
O O51 1 0.9962 0.1822 0.0309 1
O O52 1 0.9964 0.9690 0.1520 1
O O53 1 0.9982 0.8492 0.8175 1
O O54 1 0.9987 0.0391 0.3499 1
O O55 1 0.9988 0.3103 0.9607 1
O O56 1 0.9998 0.9991 0.5000 1
] | 1.906 | 0.0 | 0.4446 | 0.0 |
MP | TiH14(OF)6 | data_[Ti2H28O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [P2_1/c]
_cell_length_a [6.0875]
_cell_length_b [15.6963]
_cell_length_c [6.7831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH14(OF)6]
_chemical_formula_sum '[Ti2 H28 O12 F12]'
_cell_volume [626.3249]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1823 0.2030 0.6949 1
H H2 4 0.1837 0.7035 0.4546 1
H H3 4 0.2594 0.1954 0.6264 1
H H4 4 0.3241 0.5596 0.2451 1
H H5 4 0.3413 0.6049 0.2187 1
H H6 4 0.4125 0.5455 0.7791 1
H H7 4 0.4660 0.0810 0.9041 1
O O8 4 0.0686 0.0417 0.2853 1
O O9 4 0.1893 0.6054 0.5632 1
O O10 4 0.4220 0.5958 0.6876 1
F F11 4 0.2087 0.7491 0.8731 1
F F12 4 0.2713 0.0571 0.9739 1
F F13 4 0.3105 0.0269 0.3896 1
] | 1.614 | 0.831 | 0.4089 | 0.4073 |
MP | Sr2DyUO6 | data_[Sr8Dy4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7047]
_cell_length_b [8.7047]
_cell_length_c [8.7047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2DyUO6]
_chemical_formula_sum '[Sr8 Dy4 U4 O24]'
_cell_volume [659.5658]
_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
Dy Dy1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2452 1
] | 0.903 | 0.104 | 0.2967 | 0.0957 |
MP | TeO3 | data_[Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.7243]
_cell_length_b [8.0934]
_cell_length_c [5.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TeO3]
_chemical_formula_sum '[Te8 O24]'
_cell_volume [404.8872]
_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
[
Te Te0 4 0.0896 0.6205 0.6880 1
Te Te1 4 0.1253 0.0280 0.9827 1
O O2 4 0.0009 0.5694 0.0189 1
O O3 4 0.0251 0.0805 0.6626 1
O O4 4 0.0680 0.2513 0.0887 1
O O5 4 0.1806 0.8140 0.8460 1
O O6 4 0.2074 0.6416 0.3668 1
O O7 4 0.2460 0.9943 0.2894 1
] | 0.824 | 0.059 | 0.2809 | 0.0618 |
MP | Ca8Zn3Co(Si2O7)4 | data_[Ca8Zn3Co1Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [11.2009]
_cell_length_b [11.2009]
_cell_length_c [5.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Ca8Zn3Co(Si2O7)4]
_chemical_formula_sum '[Ca8 Zn3 Co1 Si8 O28]'
_cell_volume [632.8162]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0815 0.7501 0.4936 1
Ca Ca1 4 0.2501 0.4184 0.5065 1
Zn Zn2 2 0.0000 0.5000 0.0002 1
Zn Zn3 1 0.0000 0.0000 0.0000 1
Co Co4 1 0.5000 0.5000 0.0000 1
Si Si5 4 0.1095 0.2500 0.0626 1
Si Si6 4 0.2499 0.6096 0.9368 1
O O7 4 0.0512 0.1348 0.2183 1
O O8 4 0.0512 0.3652 0.2182 1
O O9 4 0.1093 0.2500 0.7431 1
O O10 4 0.1346 0.5514 0.7815 1
O O11 4 0.2499 0.7501 0.8181 1
O O12 4 0.2503 0.6091 0.2565 1
O O13 4 0.3650 0.5513 0.7812 1
] | 3.152 | 0.017 | 0.56 | 0.0232 |
MP | Th2As3 | data_[Th2As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.8096]
_cell_length_b [8.8096]
_cell_length_c [32.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Th2As3]
_chemical_formula_sum '[Th2 As3]'
_cell_volume [2549.0535]
_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
[
Th Th0 2 0.5000 0.5000 0.2819 1
As As1 2 0.5000 0.5000 0.3573 1
As As2 1 0.5000 0.5000 0.0000 1
] | 0.122 | 3.835 | 0.0749 | 0.8761 |
MP | V10O9 | data_[V10O9]
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 [P-1]
_cell_length_a [5.3174]
_cell_length_b [6.2438]
_cell_length_c [6.9373]
_cell_angle_alpha [103.2187]
_cell_angle_beta [97.2368]
_cell_angle_gamma [106.7897]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V10O9]
_chemical_formula_sum '[V10 O9]'
_cell_volume [210.0561]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0961 0.9526 0.2116 1
V V1 2 0.1065 0.4488 0.1984 1
V V2 2 0.2839 0.3369 0.5921 1
V V3 2 0.2900 0.8596 0.6038 1
V V4 2 0.4978 0.7495 0.9977 1
O O5 2 0.1944 0.9020 0.9076 1
O O6 2 0.1997 0.3991 0.8967 1
O O7 2 0.3970 0.8024 0.3073 1
O O8 2 0.4113 0.3030 0.3041 1
O O9 1 0.0000 0.5000 0.5000 1
] | 1.216 | 0.212 | 0.3516 | 0.1628 |
MP | TiV3Sn2(PO4)6 | data_[Ti3V9Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6541]
_cell_length_b [8.6541]
_cell_length_c [22.5013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiV3Sn2(PO4)6]
_chemical_formula_sum '[Ti3 V9 Sn6 P18 O72]'
_cell_volume [1459.4158]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1475 1
V V1 3 0.0000 0.0000 0.3535 1
V V2 3 0.0000 0.0000 0.6472 1
V V3 3 0.0000 0.0000 0.8514 1
Sn Sn4 3 0.0000 0.0000 0.5003 1
Sn Sn5 3 0.0000 0.0000 0.9966 1
P P6 9 0.0012 0.7131 0.7498 1
P P7 9 0.0473 0.3800 0.9172 1
O O8 9 0.0143 0.1929 0.1937 1
O O9 9 0.0207 0.8181 0.6927 1
O O10 9 0.0222 0.8325 0.4124 1
O O11 9 0.0269 0.1912 0.9126 1
O O12 9 0.1505 0.6842 0.4736 1
O O13 9 0.1516 0.4666 0.9742 1
O O14 9 0.1686 0.4738 0.2531 1
O O15 9 0.1695 0.6918 0.7553 1
] | 0.045 | 0.04 | 0.0347 | 0.0456 |
MP | SrCu2PbS4 | data_[Sr3Cu6Pb3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.4368]
_cell_length_b [6.4368]
_cell_length_c [15.7302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [SrCu2PbS4]
_chemical_formula_sum '[Sr3 Cu6 Pb3 S12]'
_cell_volume [564.4156]
_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
[
Sr Sr0 3 0.0000 0.5672 0.8333 1
Cu Cu1 6 0.0731 0.6284 0.5879 1
Pb Pb2 3 0.0000 0.7031 0.3333 1
S S3 6 0.0521 0.4724 0.2078 1
S S4 6 0.1349 0.3708 0.6752 1
] | 0.008 | 0.102 | 0.0088 | 0.0943 |
MP | Li3VO3F2 | data_[Li6V2O6F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0299]
_cell_length_b [5.1737]
_cell_length_c [7.7249]
_cell_angle_alpha [71.1892]
_cell_angle_beta [71.1726]
_cell_angle_gamma [78.3532]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VO3F2]
_chemical_formula_sum '[Li6 V2 O6 F4]'
_cell_volume [179.0333]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4708 0.2166 0.1001 1
Li Li1 1 0.4835 0.4291 0.7034 1
Li Li2 1 0.4953 0.5888 0.3049 1
Li Li3 1 0.5402 0.7894 0.9006 1
Li Li4 1 0.5453 0.9868 0.5106 1
Li Li5 1 0.9927 0.2884 0.3985 1
V V6 1 0.0239 0.1318 0.7739 1
V V7 1 0.9866 0.8386 0.1918 1
O O8 1 0.1938 0.1210 0.9579 1
O O9 1 0.2404 0.3253 0.5766 1
O O10 1 0.2440 0.5722 0.1547 1
O O11 1 0.7669 0.8636 0.0488 1
O O12 1 0.7669 0.6760 0.4131 1
O O13 1 0.7810 0.0648 0.6786 1
F F14 1 0.2281 0.9675 0.3169 1
F F15 1 0.2818 0.7908 0.7396 1
F F16 1 0.7248 0.2243 0.2698 1
F F17 1 0.7315 0.4237 0.8553 1
] | 2.611 | 0.1 | 0.5156 | 0.0929 |
MP | CuSnH12(NO3)2 | data_[Cu1Sn1H12N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9642]
_cell_length_b [5.7529]
_cell_length_c [6.7227]
_cell_angle_alpha [107.6658]
_cell_angle_beta [92.2785]
_cell_angle_gamma [92.9473]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuSnH12(NO3)2]
_chemical_formula_sum '[Cu1 Sn1 H12 N2 O6]'
_cell_volume [182.3847]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0000 0.0000 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
H H2 2 0.1548 0.4510 0.6504 1
H H3 2 0.2270 0.6665 0.1279 1
H H4 2 0.2652 0.3340 0.4130 1
H H5 2 0.3890 0.9815 0.7509 1
H H6 2 0.4102 0.2971 0.0543 1
H H7 2 0.4235 0.2947 0.6242 1
N N8 2 0.2386 0.3023 0.5546 1
O O9 2 0.2078 0.8939 0.7185 1
O O10 2 0.2342 0.3289 0.1137 1
O O11 2 0.2825 0.8400 0.1483 1
] | 0.62 | 0.048 | 0.2356 | 0.0526 |
MP | LiCo2OF3 | data_[Li4Co8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2913]
_cell_length_b [5.9991]
_cell_length_c [5.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCo2OF3]
_chemical_formula_sum '[Li4 Co8 O4 F12]'
_cell_volume [320.6230]
_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 0.0896 0.2500 0.4749 1
Co Co1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.2448 0.7500 0.5022 1
O O3 4 0.0845 0.2500 0.8316 1
F F4 8 0.1664 0.0117 0.2708 1
F F5 4 0.0751 0.7500 0.7087 1
] | 2.323 | 0.083 | 0.4887 | 0.0805 |
MP | Na2Li18Ge17 | data_[Na6Li54Ge51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [17.2883]
_cell_length_b [17.2883]
_cell_length_c [8.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Na2Li18Ge17]
_chemical_formula_sum '[Na6 Li54 Ge51]'
_cell_volume [2111.4950]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.6539 0.5609 1
Na Na1 2 0.3333 0.6667 0.6089 1
Na Na2 1 0.0000 0.0000 0.3957 1
Li Li3 6 0.0945 0.6612 0.9447 1
Li Li4 6 0.1478 0.8095 0.2330 1
Li Li5 6 0.1620 0.6632 0.3213 1
Li Li6 6 0.1647 0.4942 0.8088 1
Li Li7 6 0.1690 0.5014 0.1784 1
Li Li8 3 0.0000 0.1652 0.8062 1
Li Li9 3 0.0000 0.1726 0.1775 1
Li Li10 3 0.0000 0.3292 0.6800 1
Li Li11 3 0.0000 0.3333 0.3164 1
Li Li12 3 0.0000 0.5143 0.2407 1
Li Li13 3 0.0000 0.7580 0.9630 1
Li Li14 3 0.0000 0.8104 0.3152 1
Li Li15 3 0.0000 0.8445 0.6741 1
Ge Ge16 6 0.0842 0.2396 0.4880 1
Ge Ge17 6 0.0877 0.3299 0.9947 1
Ge Ge18 6 0.0912 0.5035 0.4977 1
Ge Ge19 6 0.1521 0.8242 0.7487 1
Ge Ge20 6 0.1760 0.4197 0.4957 1
Ge Ge21 6 0.2460 0.6658 0.9787 1
Ge Ge22 3 0.0000 0.4173 0.9962 1
Ge Ge23 3 0.0000 0.5043 0.7499 1
Ge Ge24 3 0.0000 0.6606 0.2054 1
Ge Ge25 3 0.0000 0.9123 0.0290 1
Ge Ge26 2 0.3333 0.6667 0.2404 1
Ge Ge27 1 0.0000 0.0000 0.7686 1
] | 0.15 | 0.002 | 0.0875 | 0.0042 |
MP | Na3FeS2(O4F)2 | data_[Na12Fe4S8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.9493]
_cell_length_b [14.2418]
_cell_length_c [6.7397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na3FeS2(O4F)2]
_chemical_formula_sum '[Na12 Fe4 S8 O32 F8]'
_cell_volume [859.0046]
_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 0.1660 0.4041 0.9790 1
Na Na1 4 0.0000 0.0483 0.7500 1
Fe Fe2 4 0.0000 0.1952 0.2500 1
S S3 8 0.1932 0.3564 0.4962 1
O O4 8 0.0571 0.2973 0.4478 1
O O5 8 0.1397 0.4352 0.6192 1
O O6 8 0.2052 0.2063 0.1154 1
O O7 8 0.2334 0.1118 0.8136 1
F F8 8 0.0721 0.0955 0.4233 1
] | 2.569 | 0.0 | 0.5119 | 0.0 |
MP | PrVO4 | data_[Pr4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4847]
_cell_length_b [7.4847]
_cell_length_c [6.5389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PrVO4]
_chemical_formula_sum '[Pr4 V4 O16]'
_cell_volume [366.3078]
_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
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1793 0.3298 1
] | 3.034 | 0.0 | 0.5509 | 0.0 |
MP | Li3Mn2P5O16 | data_[Li6Mn4P10O32]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1019]
_cell_length_b [7.0719]
_cell_length_c [18.2881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Mn2P5O16]
_chemical_formula_sum '[Li6 Mn4 P10 O32]'
_cell_volume [658.9496]
_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 0.2560 0.3375 0.0359 1
Li Li1 2 0.5000 0.0220 0.7500 1
Mn Mn2 4 0.2711 0.1665 0.5872 1
P P3 4 0.2299 0.1325 0.4106 1
P P4 4 0.2595 0.4698 0.8754 1
P P5 2 0.0000 0.2442 0.7500 1
O O6 4 0.0539 0.0904 0.0715 1
O O7 4 0.0809 0.3913 0.9317 1
O O8 4 0.1783 0.1359 0.7021 1
O O9 4 0.1900 0.3845 0.7956 1
O O10 4 0.1983 0.3149 0.3545 1
O O11 4 0.3728 0.0157 0.8668 1
O O12 4 0.3935 0.2053 0.4779 1
O O13 4 0.4490 0.4481 0.6073 1
] | 4.202 | 0.015 | 0.6299 | 0.021 |
MP | KSbO2 | data_[K4Sb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9702]
_cell_length_b [8.6779]
_cell_length_c [5.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSbO2]
_chemical_formula_sum '[K4 Sb4 O8]'
_cell_volume [321.6406]
_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 0.3634 0.2500 1
Sb Sb1 4 0.0000 0.0930 0.7500 1
O O2 8 0.1826 0.0513 0.2203 1
] | 2.011 | 0.0 | 0.4564 | 0.0 |
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