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 | LiDy6B3O14 | data_[Li4Dy24B12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4193]
_cell_length_b [15.5954]
_cell_length_c [12.0305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.4579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiDy6B3O14]
_chemical_formula_sum '[Li4 Dy24 B12 O56]'
_cell_volume [1165.4072]
_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 0.1199 0.6039 0.4395 1
Dy Dy1 4 0.0152 0.1743 0.5551 1
Dy Dy2 4 0.1517 0.1439 0.9244 1
Dy Dy3 4 0.2386 0.0040 0.4386 1
Dy Dy4 4 0.3344 0.5134 0.2826 1
Dy Dy5 4 0.4123 0.1659 0.3341 1
Dy Dy6 4 0.4493 0.6779 0.8069 1
B B7 4 0.0417 0.6932 0.2216 1
B B8 4 0.2089 0.5007 0.6449 1
B B9 4 0.4559 0.6730 0.5271 1
O O10 4 0.0522 0.6065 0.2007 1
O O11 4 0.0538 0.2252 0.2283 1
O O12 4 0.0652 0.0792 0.7208 1
O O13 4 0.1174 0.7486 0.6776 1
O O14 4 0.1466 0.5856 0.6181 1
O O15 4 0.1778 0.0515 0.2214 1
O O16 4 0.2763 0.2318 0.1220 1
O O17 4 0.2862 0.0855 0.6239 1
O O18 4 0.2980 0.5982 0.1055 1
O O19 4 0.3035 0.0333 0.0937 1
O O20 4 0.3586 0.7046 0.5761 1
O O21 4 0.4471 0.2325 0.9967 1
O O22 4 0.4727 0.5895 0.9639 1
O O23 4 0.4752 0.5875 0.5092 1
] | 4.758 | 0.0 | 0.6607 | 0.0 |
MP | MoS6N | data_[Mo12S72N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.4636]
_cell_length_b [19.8716]
_cell_length_c [12.8363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MoS6N]
_chemical_formula_sum '[Mo12 S72 N12]'
_cell_volume [3179.2010]
_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
[
Mo Mo0 2 0.1561 1.0000 0.2499 1
Mo Mo1 2 0.3135 0.7525 0.5628 1
Mo Mo2 2 0.3138 0.2474 0.9371 1
Mo Mo3 2 0.3813 0.0000 0.2500 1
Mo Mo4 2 0.4609 0.7446 0.0630 1
Mo Mo5 2 0.4613 0.2551 0.4370 1
S S6 2 0.0128 0.9560 0.1335 1
S S7 2 0.0132 0.0441 0.3662 1
S S8 2 0.0253 0.9099 0.2691 1
S S9 2 0.0256 0.0902 0.2306 1
S S10 2 0.1664 0.8358 0.5807 1
S S11 2 0.1665 0.1642 0.9189 1
S S12 2 0.1762 0.6628 0.5424 1
S S13 2 0.1765 0.3371 0.9576 1
S S14 2 0.1896 0.3003 0.8141 1
S S15 2 0.1901 0.6996 0.6860 1
S S16 2 0.1912 0.1976 0.0634 1
S S17 2 0.1914 0.8028 0.4361 1
S S18 2 0.2625 0.0315 0.1014 1
S S19 2 0.2628 0.9686 0.3986 1
S S20 2 0.2726 0.9301 0.1374 1
S S21 2 0.2727 0.0699 0.3625 1
S S22 2 0.3160 0.8032 0.9652 1
S S23 2 0.3167 0.1964 0.5345 1
S S24 2 0.3170 0.6831 0.1553 1
S S25 2 0.3174 0.3170 0.3446 1
S S26 2 0.3438 0.2236 0.2914 1
S S27 2 0.3445 0.7763 0.2092 1
S S28 2 0.3461 0.7093 0.9176 1
S S29 2 0.3472 0.2902 0.5821 1
S S30 2 0.4190 0.1914 0.8058 1
S S31 2 0.4190 0.8086 0.6941 1
S S32 2 0.4223 0.7000 0.4311 1
S S33 2 0.4229 0.2998 0.0689 1
S S34 2 0.4280 0.8543 0.5510 1
S S35 2 0.4282 0.1455 0.9489 1
S S36 2 0.4340 0.6534 0.5755 1
S S37 2 0.4344 0.3464 0.9247 1
S S38 2 0.4745 0.4885 0.6184 1
S S39 2 0.4749 0.5115 0.8814 1
S S40 2 0.4926 0.9036 0.3018 1
S S41 2 0.4926 0.0964 0.1983 1
N N42 2 0.0861 0.7598 0.0827 1
N N43 2 0.0864 0.2408 0.4178 1
N N44 2 0.1544 0.6008 0.9582 1
N N45 2 0.2473 0.4991 0.7470 1
N N46 2 0.4199 0.0448 0.6169 1
N N47 2 0.4200 0.9555 0.8831 1
] | 0.017 | 0.484 | 0.0161 | 0.2895 |
MP | Na2Zn5(PO4)4 | data_[Na8Zn20P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.5492]
_cell_length_b [8.6334]
_cell_length_c [16.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2Zn5(PO4)4]
_chemical_formula_sum '[Na8 Zn20 P16 O64]'
_cell_volume [1529.6004]
_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 0.1666 0.2623 0.7045 1
Zn Zn1 8 0.1598 0.1118 0.9208 1
Zn Zn2 8 0.1647 0.4209 0.0537 1
Zn Zn3 4 0.0000 0.3049 0.2500 1
P P4 8 0.0888 0.0947 0.1063 1
P P5 8 0.0939 0.4458 0.8671 1
O O6 8 0.0491 0.4463 0.6125 1
O O7 8 0.0535 0.0644 0.3978 1
O O8 8 0.1203 0.1946 0.1805 1
O O9 8 0.1273 0.4478 0.2969 1
O O10 8 0.1308 0.2768 0.8440 1
O O11 8 0.1330 0.1967 0.0320 1
O O12 8 0.1683 0.0565 0.6061 1
O O13 8 0.1740 0.4981 0.4414 1
] | 3.734 | 0.0 | 0.6009 | 0.0 |
MP | Li3Co2(PO4)3 | data_[Li12Co8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4504]
_cell_length_b [8.7552]
_cell_length_c [14.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Co2(PO4)3]
_chemical_formula_sum '[Li12 Co8 P12 O48]'
_cell_volume [887.7638]
_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 0.1132 0.0879 0.6932 1
Li Li1 4 0.2171 0.0103 0.1565 1
Li Li2 4 0.4932 0.7201 0.6770 1
Co Co3 4 0.1565 0.0254 0.8995 1
Co Co4 4 0.3599 0.0354 0.6057 1
P P5 4 0.0487 0.7489 0.0081 1
P P6 4 0.2353 0.1185 0.3500 1
P P7 4 0.4653 0.6099 0.3511 1
O O8 4 0.0167 0.6396 0.4145 1
O O9 4 0.0394 0.6654 0.5986 1
O O10 4 0.0487 0.0283 0.2799 1
O O11 4 0.1068 0.1274 0.5566 1
O O12 4 0.2100 0.2046 0.8362 1
O O13 4 0.2511 0.6787 0.0647 1
O O14 4 0.3274 0.0479 0.0642 1
O O15 4 0.3361 0.0792 0.4753 1
O O16 4 0.3428 0.6079 0.3990 1
O O17 4 0.3739 0.0803 0.3137 1
O O18 4 0.3797 0.0084 0.7522 1
O O19 4 0.4802 0.7312 0.8108 1
] | 1.119 | 0.084 | 0.3357 | 0.0813 |
MP | Ta4FeCoO12 | data_[Ta8Fe2Co2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.8029]
_cell_length_b [6.8209]
_cell_length_c [9.2396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ta4FeCoO12]
_chemical_formula_sum '[Ta8 Fe2 Co2 O24]'
_cell_volume [428.7356]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.3297 1
Ta Ta1 4 0.0000 0.5000 0.1684 1
Fe Fe2 2 0.0000 0.5000 0.5000 1
Co Co3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.2932 0.3194 1
O O5 8 0.2049 0.0000 0.1768 1
O O6 4 0.0000 0.3120 0.0000 1
O O7 4 0.1876 0.0000 0.5000 1
] | 2.256 | 0.001 | 0.4821 | 0.0024 |
MP | In2(MoO4)3 | data_[In16Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.7878]
_cell_length_b [9.8850]
_cell_length_c [16.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In2(MoO4)3]
_chemical_formula_sum '[In16 Mo24 O96]'
_cell_volume [2608.7422]
_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
[
In In0 4 0.0669 0.0316 0.1860 1
In In1 4 0.1838 0.0342 0.5658 1
In In2 4 0.3147 0.5312 0.4367 1
In In3 4 0.4379 0.5361 0.8167 1
Mo Mo4 4 0.0160 0.7471 0.0153 1
Mo Mo5 4 0.1238 0.1205 0.7731 1
Mo Mo6 4 0.2328 0.6199 0.8766 1
Mo Mo7 4 0.2713 0.1130 0.1305 1
Mo Mo8 4 0.3750 0.6154 0.2318 1
Mo Mo9 4 0.4828 0.2499 0.4873 1
O O10 4 0.0015 0.6752 0.4138 1
O O11 4 0.0199 0.6262 0.5936 1
O O12 4 0.0345 0.0165 0.7673 1
O O13 4 0.0712 0.1375 0.4927 1
O O14 4 0.0987 0.2022 0.2719 1
O O15 4 0.1117 0.6511 0.0474 1
O O16 4 0.1474 0.6071 0.7782 1
O O17 4 0.1574 0.0829 0.6837 1
O O18 4 0.1741 0.0602 0.1426 1
O O19 4 0.2058 0.0868 0.8709 1
O O20 4 0.2151 0.5042 0.9521 1
O O21 4 0.2370 0.7101 0.4163 1
O O22 4 0.2587 0.2178 0.5900 1
O O23 4 0.2948 0.5773 0.1340 1
O O24 4 0.2967 0.0018 0.0570 1
O O25 4 0.3309 0.5801 0.8613 1
O O26 4 0.3354 0.5796 0.3170 1
O O27 4 0.3537 0.1062 0.2315 1
O O28 4 0.3889 0.1508 0.9486 1
O O29 4 0.3994 0.7072 0.7318 1
O O30 4 0.4275 0.6447 0.5000 1
O O31 4 0.4671 0.5143 0.2411 1
O O32 4 0.4827 0.1168 0.4135 1
O O33 4 0.4881 0.1803 0.5893 1
] | 3.74 | 0.0 | 0.6013 | 0.0 |
MP | FeTe2ClO5 | data_[Fe8Te16Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3543]
_cell_length_b [6.6995]
_cell_length_c [14.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeTe2ClO5]
_chemical_formula_sum '[Fe8 Te16 Cl8 O40]'
_cell_volume [1224.7105]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0648 0.2097 0.6445 1
Fe Fe1 4 0.1194 0.5043 0.4786 1
Te Te2 4 0.1111 0.6932 0.7150 1
Te Te3 4 0.2001 0.5146 0.0215 1
Te Te4 4 0.2857 0.2042 0.8612 1
Te Te5 4 0.3708 0.0228 0.1416 1
Cl Cl6 4 0.3888 0.6281 0.2818 1
Cl Cl7 4 0.4367 0.7159 0.5504 1
O O8 4 0.0128 0.2483 0.7547 1
O O9 4 0.0384 0.5143 0.6031 1
O O10 4 0.0905 0.6987 0.9482 1
O O11 4 0.1012 0.5738 0.1370 1
O O12 4 0.1140 0.2173 0.5202 1
O O13 4 0.1891 0.0118 0.8790 1
O O14 4 0.2152 0.2288 0.2272 1
O O15 4 0.2167 0.0535 0.3943 1
O O16 4 0.2336 0.5991 0.5940 1
O O17 4 0.3427 0.2277 0.0491 1
] | 2.149 | 0.007 | 0.4711 | 0.0115 |
MP | Cd(CO2)2 | data_[Cd2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [5.9061]
_cell_length_b [5.4119]
_cell_length_c [6.5786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd(CO2)2]
_chemical_formula_sum '[Cd2 C4 O8]'
_cell_volume [176.6459]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
C C1 4 0.4557 0.1176 0.9178 1
O O2 4 0.2139 0.1928 0.8248 1
O O3 4 0.3744 0.7213 0.6138 1
] | 3.311 | 0.072 | 0.5718 | 0.0722 |
MP | Bi4Pb7Se13 | data_[Bi8Pb14Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3034]
_cell_length_b [4.3004]
_cell_length_c [23.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi4Pb7Se13]
_chemical_formula_sum '[Bi8 Pb14 Se26]'
_cell_volume [1460.4912]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0615 0.0000 0.3773 1
Bi Bi1 4 0.2485 0.0000 0.0867 1
Pb Pb2 4 0.0108 0.0000 0.8368 1
Pb Pb3 4 0.1465 0.5000 0.5420 1
Pb Pb4 4 0.2327 0.0000 0.7181 1
Pb Pb5 2 0.0000 0.5000 0.0000 1
Se Se6 4 0.0767 0.5000 0.6525 1
Se Se7 4 0.1231 0.0000 0.2697 1
Se Se8 4 0.1264 0.5000 0.1182 1
Se Se9 4 0.1316 0.0000 0.9601 1
Se Se10 4 0.1423 0.5000 0.8067 1
Se Se11 4 0.2078 0.5000 0.4104 1
Se Se12 2 0.0000 0.0000 0.5000 1
] | 0.537 | 0.012 | 0.2148 | 0.0176 |
MP | K2ScAuI6 | data_[K8Sc4Au4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8125]
_cell_length_b [11.8125]
_cell_length_c [11.8125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ScAuI6]
_chemical_formula_sum '[K8 Sc4 Au4 I24]'
_cell_volume [1648.2800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2458 1
] | 1.131 | 0.103 | 0.3377 | 0.095 |
MP | Ho6Se11 | data_[Ho24Se44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5431]
_cell_length_b [11.5857]
_cell_length_c [12.0294]
_cell_angle_alpha [89.9229]
_cell_angle_beta [89.7788]
_cell_angle_gamma [88.2396]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho6Se11]
_chemical_formula_sum '[Ho24 Se44]'
_cell_volume [1607.9703]
_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
[
Ho Ho0 1 0.0074 0.7514 0.4990 1
Ho Ho1 1 0.1398 0.1404 0.3333 1
Ho Ho2 1 0.1407 0.1387 0.6635 1
Ho Ho3 1 0.1554 0.1564 0.0007 1
Ho Ho4 1 0.2405 0.4879 0.5002 1
Ho Ho5 1 0.2469 0.5035 0.1698 1
Ho Ho6 1 0.2557 0.5013 0.8291 1
Ho Ho7 1 0.3858 0.8808 0.3314 1
Ho Ho8 1 0.3877 0.8937 0.0008 1
Ho Ho9 1 0.3879 0.8812 0.6675 1
Ho Ho10 1 0.4844 0.2251 0.4960 1
Ho Ho11 1 0.4962 0.2418 0.8350 1
Ho Ho12 1 0.5030 0.2482 0.1720 1
Ho Ho13 1 0.6267 0.6284 0.9990 1
Ho Ho14 1 0.6479 0.6459 0.3353 1
Ho Ho15 1 0.6529 0.6588 0.6712 1
Ho Ho16 1 0.7408 0.9924 0.8367 1
Ho Ho17 1 0.7409 0.9877 0.1629 1
Ho Ho18 1 0.7503 0.0087 0.4990 1
Ho Ho19 1 0.8805 0.3849 0.3369 1
Ho Ho20 1 0.8926 0.3879 0.0001 1
Ho Ho21 1 0.8950 0.3912 0.6682 1
Ho Ho22 1 0.9873 0.7381 0.1625 1
Ho Ho23 1 0.9913 0.7396 0.8372 1
Se Se24 1 0.0050 0.0072 0.4957 1
Se Se25 1 0.0605 0.3123 0.4997 1
Se Se26 1 0.0671 0.9188 0.9985 1
Se Se27 1 0.0673 0.5682 0.3341 1
Se Se28 1 0.0675 0.3153 0.1670 1
Se Se29 1 0.0703 0.5686 0.9992 1
Se Se30 1 0.0717 0.3149 0.8330 1
Se Se31 1 0.0742 0.5703 0.6675 1
Se Se32 1 0.1223 0.8870 0.3041 1
Se Se33 1 0.1261 0.8853 0.6911 1
Se Se34 1 0.2386 0.7727 0.1596 1
Se Se35 1 0.2459 0.7674 0.8381 1
Se Se36 1 0.2701 0.7387 0.5015 1
Se Se37 1 0.3097 0.0533 0.4987 1
Se Se38 1 0.3130 0.0669 0.8342 1
Se Se39 1 0.3156 0.0691 0.1663 1
Se Se40 1 0.3193 0.3178 0.3355 1
Se Se41 1 0.3251 0.3158 0.6623 1
Se Se42 1 0.3300 0.3300 0.0011 1
Se Se43 1 0.3704 0.6397 0.9962 1
Se Se44 1 0.3918 0.6174 0.3488 1
Se Se45 1 0.4087 0.6006 0.6506 1
Se Se46 1 0.5062 0.5032 0.1893 1
Se Se47 1 0.5250 0.4882 0.7938 1
Se Se48 1 0.5606 0.8112 0.1667 1
Se Se49 1 0.5612 0.8144 0.8349 1
Se Se50 1 0.5675 0.0678 0.6687 1
Se Se51 1 0.5693 0.0658 0.3315 1
Se Se52 1 0.5700 0.0693 0.0013 1
Se Se53 1 0.5712 0.8186 0.5004 1
Se Se54 1 0.6196 0.3911 0.3728 1
Se Se55 1 0.6358 0.3733 0.9963 1
Se Se56 1 0.7268 0.2804 0.5231 1
Se Se57 1 0.7619 0.2517 0.8297 1
Se Se58 1 0.7672 0.2429 0.1631 1
Se Se59 1 0.8050 0.8045 0.9997 1
Se Se60 1 0.8116 0.5580 0.1681 1
Se Se61 1 0.8150 0.5610 0.8322 1
Se Se62 1 0.8159 0.5695 0.5055 1
Se Se63 1 0.8241 0.8240 0.3319 1
Se Se64 1 0.8286 0.8303 0.6699 1
Se Se65 1 0.8811 0.1314 0.6860 1
Se Se66 1 0.8822 0.1272 0.3108 1
Se Se67 1 0.9141 0.0719 0.9988 1
] | 0.545 | 0.019 | 0.2169 | 0.0254 |
MP | PN2O4F | data_[P4N8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
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 [6.6978]
_cell_length_b [8.9463]
_cell_length_c [10.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PN2O4F]
_chemical_formula_sum '[P4 N8 O16 F4]'
_cell_volume [629.8009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1747 0.0568 0.3360 1
N N1 4 0.2773 0.6249 0.5757 1
N N2 4 0.3262 0.1759 0.5957 1
O O3 4 0.0388 0.6112 0.1922 1
O O4 4 0.1896 0.5561 0.4898 1
O O5 4 0.3165 0.2094 0.4879 1
O O6 4 0.3302 0.0585 0.2601 1
F F7 4 0.2121 0.5790 0.9323 1
] | 0.001 | 0.506 | 0.0017 | 0.2981 |
MP | Sr3(SbN2)2 | data_[Sr12Sb8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [7.0479]
_cell_length_b [11.0814]
_cell_length_c [10.2505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Sr3(SbN2)2]
_chemical_formula_sum '[Sr12 Sb8 N16]'
_cell_volume [800.5686]
_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 0.0188 0.6928 0.0860 1
Sr Sr1 4 0.2500 0.0000 0.9300 1
Sb Sb2 4 0.0391 0.7500 0.7500 1
Sb Sb3 4 0.2500 0.0000 0.2442 1
N N4 8 0.0578 0.5943 0.3543 1
N N5 8 0.1269 0.1273 0.3675 1
] | 1.027 | 0.283 | 0.3197 | 0.2004 |
MP | Na9Al2(H9O7)3 | data_[Na18Al4H54O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8831]
_cell_length_b [11.4951]
_cell_length_c [11.7077]
_cell_angle_alpha [74.5747]
_cell_angle_beta [87.9602]
_cell_angle_gamma [70.7995]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na9Al2(H9O7)3]
_chemical_formula_sum '[Na18 Al4 H54 O42]'
_cell_volume [1086.5614]
_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 0.0072 0.4010 0.6203 1
Na Na1 2 0.2036 0.3200 0.8687 1
Na Na2 2 0.2063 0.3233 0.3677 1
Na Na3 2 0.3942 0.7743 0.6202 1
Na Na4 2 0.4026 0.5148 0.8803 1
Na Na5 2 0.4056 0.0336 0.8662 1
Na Na6 2 0.4089 0.7771 0.1197 1
Na Na7 2 0.4179 0.0315 0.3620 1
Na Na8 2 0.4265 0.5084 0.3715 1
Al Al9 2 0.4037 0.2751 0.6227 1
Al Al10 2 0.4124 0.2738 0.1267 1
H H11 2 0.0017 0.0575 0.7015 1
H H12 2 0.0133 0.0903 0.1795 1
H H13 2 0.0286 0.4738 0.1880 1
H H14 2 0.0432 0.7913 0.4439 1
H H15 2 0.0561 0.7460 0.9716 1
H H16 2 0.0740 0.7184 0.5830 1
H H17 2 0.1167 0.6085 0.7392 1
H H18 2 0.1209 0.0239 0.0341 1
H H19 2 0.1247 0.0372 0.5096 1
H H20 2 0.1253 0.5902 0.0290 1
H H21 2 0.1375 0.6873 0.1715 1
H H22 2 0.1450 0.4051 0.0340 1
H H23 2 0.1459 0.7344 0.7717 1
H H24 2 0.1475 0.9366 0.9445 1
H H25 2 0.1521 0.7626 0.2688 1
H H26 2 0.1602 0.9415 0.4279 1
H H27 2 0.1621 0.2221 0.1839 1
H H28 2 0.1936 0.1697 0.6872 1
H H29 2 0.2341 0.4997 0.5371 1
H H30 2 0.2979 0.4521 0.7134 1
H H31 2 0.3148 0.8701 0.7957 1
H H32 2 0.3158 0.1334 0.5373 1
H H33 2 0.3267 0.1255 0.0570 1
H H34 2 0.3276 0.4593 0.1909 1
H H35 2 0.3284 0.8793 0.2866 1
H H36 2 0.3287 0.7169 0.9451 1
H H37 2 0.3302 0.7180 0.4347 1
O O38 2 0.0062 0.7316 0.5121 1
O O39 2 0.0353 0.5245 0.7427 1
O O40 2 0.0465 0.6709 0.0401 1
O O41 2 0.0795 0.8599 0.8754 1
O O42 2 0.0977 0.8799 0.3388 1
O O43 2 0.1909 0.6718 0.7254 1
O O44 2 0.1972 0.6800 0.2448 1
O O45 2 0.2048 0.9731 0.9935 1
O O46 2 0.2111 0.9698 0.4882 1
O O47 2 0.2389 0.2230 0.7167 1
O O48 2 0.2397 0.4240 0.5125 1
O O49 2 0.2431 0.4261 0.0279 1
O O50 2 0.2621 0.2108 0.2231 1
O O51 2 0.3988 0.1691 0.0168 1
O O52 2 0.3994 0.3823 0.7301 1
O O53 2 0.4005 0.1699 0.5155 1
O O54 2 0.4143 0.3834 0.2320 1
O O55 2 0.4221 0.8670 0.7716 1
O O56 2 0.4370 0.6681 0.4700 1
O O57 2 0.4381 0.6669 0.9749 1
O O58 2 0.4400 0.8664 0.2684 1
] | 3.63 | 0.021 | 0.594 | 0.0275 |
MP | Na2ZnFeF7 | data_[Na32Zn16Fe16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8035]
_cell_length_b [7.4751]
_cell_length_c [24.9282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2ZnFeF7]
_chemical_formula_sum '[Na32 Zn16 Fe16 F112]'
_cell_volume [2352.7775]
_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
[
Na Na0 8 0.1258 0.0129 0.8784 1
Na Na1 8 0.2480 0.4514 0.2515 1
Na Na2 4 0.0000 0.0000 0.0000 1
Na Na3 4 0.0000 0.2136 0.2500 1
Na Na4 4 0.0000 0.5000 0.0000 1
Na Na5 4 0.2500 0.2500 0.0000 1
Zn Zn6 8 0.1225 0.4917 0.3720 1
Zn Zn7 8 0.1260 0.2606 0.6255 1
Fe Fe8 8 0.1259 0.2377 0.1252 1
Fe Fe9 4 0.0000 0.2471 0.7500 1
Fe Fe10 4 0.2500 0.2500 0.5000 1
F F11 8 0.0156 0.2858 0.3584 1
F F12 8 0.0255 0.3323 0.9000 1
F F13 8 0.0699 0.0040 0.6088 1
F F14 8 0.0818 0.4439 0.7904 1
F F15 8 0.0825 0.0566 0.7905 1
F F16 8 0.0889 0.2748 0.0455 1
F F17 8 0.1118 0.2500 0.7058 1
F F18 8 0.1402 0.2766 0.5452 1
F F19 8 0.1619 0.4171 0.4526 1
F F20 8 0.1651 0.1954 0.2043 1
F F21 8 0.1699 0.0365 0.4682 1
F F22 8 0.1797 0.4812 0.1400 1
F F23 8 0.2244 0.3191 0.3461 1
F F24 8 0.2314 0.3068 0.8901 1
] | 2.95 | 0.0 | 0.5442 | 0.0 |
MP | NaTlO2 | data_[Na4Tl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.8879]
_cell_length_b [4.8879]
_cell_length_c [9.4816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaTlO2]
_chemical_formula_sum '[Na4 Tl4 O8]'
_cell_volume [226.5328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2288 1
] | 0.708 | 0.014 | 0.2561 | 0.0199 |
MP | CsPbBr3 | data_[Cs1Pb1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.0173]
_cell_length_b [6.0173]
_cell_length_c [6.0173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsPbBr3]
_chemical_formula_sum '[Cs1 Pb1 Br3]'
_cell_volume [217.8775]
_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 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
Br Br2 3 0.0000 0.0000 0.5000 1
] | 1.782 | 0.025 | 0.43 | 0.0315 |
MP | Ba(CuSe)2 | data_[Ba2Cu4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0740]
_cell_length_b [4.0740]
_cell_length_c [13.1919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(CuSe)2]
_chemical_formula_sum '[Ba2 Cu4 Se4]'
_cell_volume [218.9555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
Se Se2 4 0.0000 0.0000 0.3629 1
] | 0.37 | 0.037 | 0.1675 | 0.0429 |
MP | FeNiSb6 | data_[Fe4Ni4Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8929]
_cell_length_b [9.1304]
_cell_length_c [9.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeNiSb6]
_chemical_formula_sum '[Fe4 Ni4 Sb24]'
_cell_volume [761.1889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2500 0.2500 0.0000 1
Ni Ni1 4 0.2500 0.2500 0.5000 1
Sb Sb2 8 0.0045 0.1593 0.6699 1
Sb Sb3 8 0.1589 0.3346 0.1552 1
Sb Sb4 4 0.1616 0.5000 0.5042 1
Sb Sb5 4 0.1704 0.5000 0.8317 1
] | 0.128 | 0.0 | 0.0776 | 0.0 |
MP | LiIn(WO4)2 | data_[Li4In4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7196]
_cell_length_b [11.8126]
_cell_length_c [5.0970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiIn(WO4)2]
_chemical_formula_sum '[Li4 In4 W8 O32]'
_cell_volume [584.9751]
_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 0.1579 0.2500 1
In In1 4 0.0000 0.3329 0.7500 1
W W2 8 0.2440 0.0855 0.7470 1
O O3 8 0.1219 0.1878 0.6059 1
O O4 8 0.1250 0.3197 0.1061 1
O O5 8 0.1447 0.0504 0.0569 1
O O6 8 0.1450 0.4460 0.5683 1
] | 3.346 | 0.0 | 0.5743 | 0.0 |
MP | LiCr(PO3)4 | data_[Li4Cr4P16O48]
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 [P2_1]
_cell_length_a [9.0713]
_cell_length_b [10.3787]
_cell_length_c [9.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCr(PO3)4]
_chemical_formula_sum '[Li4 Cr4 P16 O48]'
_cell_volume [886.7708]
_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 0.1059 0.3179 0.7521 1
Li Li1 2 0.3859 0.1687 0.2507 1
Cr Cr2 2 0.2537 0.7901 0.2651 1
Cr Cr3 2 0.2552 0.7109 0.7638 1
P P4 2 0.0586 0.8859 0.5382 1
P P5 2 0.0617 0.6134 0.0436 1
P P6 2 0.2451 0.5185 0.4853 1
P P7 2 0.2462 0.9823 0.9834 1
P P8 2 0.2569 0.3891 0.0516 1
P P9 2 0.2633 0.1122 0.5535 1
P P10 2 0.4605 0.8939 0.5443 1
P P11 2 0.4615 0.6072 0.0371 1
O O12 2 0.0767 0.7280 0.1448 1
O O13 2 0.0842 0.8656 0.3800 1
O O14 2 0.0900 0.7724 0.6338 1
O O15 2 0.1041 0.6348 0.8922 1
O O16 2 0.1048 0.0690 0.9505 1
O O17 2 0.1080 0.4279 0.4461 1
O O18 2 0.1414 0.0057 0.6028 1
O O19 2 0.1458 0.4977 0.1190 1
O O20 2 0.2247 0.3786 0.8979 1
O O21 2 0.2457 0.2216 0.6520 1
O O22 2 0.2514 0.8731 0.8802 1
O O23 2 0.2515 0.6294 0.3842 1
O O24 2 0.2531 0.5486 0.6421 1
O O25 2 0.2599 0.2788 0.1501 1
O O26 2 0.2609 0.9513 0.1399 1
O O27 2 0.2617 0.1243 0.3975 1
O O28 2 0.3643 0.0918 0.9426 1
O O29 2 0.3656 0.4110 0.4478 1
O O30 2 0.4058 0.7056 0.1398 1
O O31 2 0.4082 0.8712 0.3934 1
O O32 2 0.4127 0.0315 0.6031 1
O O33 2 0.4140 0.4652 0.0775 1
O O34 2 0.4248 0.7875 0.6493 1
O O35 2 0.4296 0.6364 0.8804 1
] | 2.395 | 0.053 | 0.4957 | 0.0569 |
MP | Mg(BC)2 | data_[Mg2B4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.6284]
_cell_length_b [7.2534]
_cell_length_c [2.7753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg(BC)2]
_chemical_formula_sum '[Mg2 B4 C4]'
_cell_volume [93.1688]
_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
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
B B1 4 0.1153 0.2703 0.5000 1
C C2 4 0.2156 0.7799 0.5000 1
] | 1.597 | 0.005 | 0.4067 | 0.0088 |
MP | NiP4O11 | data_[Ni4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [5.3822]
_cell_length_b [22.4733]
_cell_length_c [7.4636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP4O11]
_chemical_formula_sum '[Ni4 P16 O44]'
_cell_volume [847.3969]
_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
[
Ni Ni0 4 0.0023 0.1133 0.8737 1
P P1 4 0.3073 0.0722 0.3141 1
P P2 4 0.3286 0.6787 0.0492 1
P P3 4 0.4038 0.6945 0.4672 1
P P4 4 0.4054 0.0349 0.7114 1
O O5 4 0.0744 0.0756 0.1392 1
O O6 4 0.0935 0.6545 0.8995 1
O O7 4 0.1934 0.6810 0.5473 1
O O8 4 0.2217 0.0448 0.8169 1
O O9 4 0.2322 0.0457 0.4835 1
O O10 4 0.2642 0.6942 0.2334 1
O O11 4 0.3322 0.5634 0.7443 1
O O12 4 0.3408 0.1629 0.9791 1
O O13 4 0.4200 0.1364 0.3872 1
O O14 4 0.4423 0.5379 0.1996 1
O O15 4 0.4695 0.7342 0.9966 1
] | 5.073 | 0.002 | 0.6768 | 0.0042 |
MP | AlAgS2 | data_[Al1Ag1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5403]
_cell_length_b [3.5403]
_cell_length_c [6.8982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AlAgS2]
_chemical_formula_sum '[Al1 Ag1 S2]'
_cell_volume [74.8749]
_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
[
Al Al0 1 0.0000 0.0000 0.0083 1
Ag Ag1 1 0.3333 0.6667 0.5432 1
S S2 1 0.3333 0.6667 0.1887 1
S S3 1 0.6667 0.3333 0.8048 1
] | 1.708 | 0.07 | 0.4209 | 0.0706 |
MP | Cs3Tb7Te12 | data_[Cs6Tb14Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.4642]
_cell_length_b [13.8218]
_cell_length_c [28.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3Tb7Te12]
_chemical_formula_sum '[Cs6 Tb14 Te24]'
_cell_volume [1756.2148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5339 0.1318 1
Cs Cs1 2 0.0000 0.6895 0.5285 1
Cs Cs2 2 0.0000 0.9720 0.8707 1
Tb Tb3 2 0.0000 0.0368 0.5852 1
Tb Tb4 2 0.0000 0.1630 0.1835 1
Tb Tb5 2 0.0000 0.3354 0.8170 1
Tb Tb6 2 0.0000 0.4632 0.4137 1
Tb Tb7 2 0.0000 0.6650 0.7882 1
Tb Tb8 2 0.0000 0.7505 0.0001 1
Tb Tb9 2 0.0000 0.8346 0.2121 1
Te Te10 2 0.0000 0.0022 0.6978 1
Te Te11 2 0.0000 0.0975 0.4823 1
Te Te12 2 0.0000 0.1172 0.0779 1
Te Te13 2 0.0000 0.1848 0.2898 1
Te Te14 2 0.0000 0.3159 0.7101 1
Te Te15 2 0.0000 0.3819 0.9224 1
Te Te16 2 0.0000 0.4055 0.5183 1
Te Te17 2 0.0000 0.4978 0.3019 1
Te Te18 2 0.0000 0.6829 0.6780 1
Te Te19 2 0.0000 0.6893 0.8959 1
Te Te20 2 0.0000 0.8115 0.1041 1
Te Te21 2 0.0000 0.8163 0.3206 1
] | 0.844 | 0.0 | 0.285 | 0.0 |
MP | Li3Cr5O8 | data_[Li6Cr10O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9874]
_cell_length_b [6.0480]
_cell_length_c [10.4309]
_cell_angle_alpha [75.6489]
_cell_angle_beta [76.6282]
_cell_angle_gamma [61.0507]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr5O8]
_chemical_formula_sum '[Li6 Cr10 O16]'
_cell_volume [317.4407]
_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 0.2448 0.7515 0.7501 1
Li Li1 2 0.2461 0.2543 0.7495 1
Li Li2 2 0.2486 0.7513 0.2506 1
Cr Cr3 2 0.2578 0.2477 0.2480 1
Cr Cr4 1 0.0000 0.0000 0.0000 1
Cr Cr5 1 0.0000 0.0000 0.5000 1
Cr Cr6 1 0.0000 0.5000 0.0000 1
Cr Cr7 1 0.0000 0.5000 0.5000 1
Cr Cr8 1 0.5000 0.0000 0.0000 1
Cr Cr9 1 0.5000 0.0000 0.5000 1
Cr Cr10 1 0.5000 0.5000 0.0000 1
Cr Cr11 1 0.5000 0.5000 0.5000 1
O O12 2 0.1374 0.6359 0.6075 1
O O13 2 0.1376 0.1344 0.6105 1
O O14 2 0.1415 0.1385 0.1112 1
O O15 2 0.1541 0.5932 0.1217 1
O O16 2 0.3455 0.9097 0.3776 1
O O17 2 0.3595 0.3631 0.3890 1
O O18 2 0.3602 0.8638 0.8931 1
O O19 2 0.3612 0.3651 0.8909 1
] | 0.74 | 0.068 | 0.2632 | 0.069 |
MP | Mg2HgPd | data_[Mg4Hg2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.0645]
_cell_length_b [11.7345]
_cell_length_c [16.5695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2HgPd]
_chemical_formula_sum '[Mg4 Hg2 Pd2]'
_cell_volume [2151.3317]
_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
[
Mg Mg0 4 0.2246 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
] | 0.515 | 1.406 | 0.2091 | 0.5487 |
MP | Li6FeO4 | data_[Li12Fe2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.6889]
_cell_length_b [6.6889]
_cell_length_c [4.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6FeO4]
_chemical_formula_sum '[Li12 Fe2 O8]'
_cell_volume [208.9604]
_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 0.2146 0.2146 0.0000 1
Li Li1 4 0.0000 0.5000 0.0516 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2664 0.2891 1
] | 2.702 | 0.026 | 0.5236 | 0.0325 |
MP | Li3AsH16(SO2)4 | data_[Li12As4H64S16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
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/c]
_cell_length_a [10.2579]
_cell_length_b [10.0745]
_cell_length_c [14.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3AsH16(SO2)4]
_chemical_formula_sum '[Li12 As4 H64 S16 O32]'
_cell_volume [1429.2455]
_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 0.0763 0.1193 0.9156 1
Li Li1 4 0.2791 0.2780 0.0069 1
Li Li2 2 0.5000 0.4005 0.2500 1
Li Li3 2 0.5000 0.5000 0.0000 1
As As4 2 0.0000 0.4081 0.2500 1
As As5 2 0.5000 0.0837 0.7500 1
H H6 4 0.0070 0.3471 0.9375 1
H H7 4 0.0074 0.2805 0.0360 1
H H8 4 0.0124 0.1006 0.1519 1
H H9 4 0.1449 0.0124 0.1873 1
H H10 4 0.1589 0.2955 0.7973 1
H H11 4 0.2343 0.4474 0.4508 1
H H12 4 0.2418 0.1612 0.8188 1
H H13 4 0.2616 0.3475 0.1821 1
H H14 4 0.2692 0.4856 0.5588 1
H H15 4 0.2738 0.0142 0.5486 1
H H16 4 0.3112 0.0244 0.9554 1
H H17 4 0.3396 0.2099 0.2061 1
H H18 4 0.3436 0.4616 0.8066 1
H H19 4 0.4672 0.2264 0.4253 1
H H20 4 0.4786 0.2427 0.5347 1
H H21 4 0.4856 0.3866 0.8366 1
S S22 4 0.1230 0.2831 0.3659 1
S S23 4 0.1350 0.4621 0.6958 1
S S24 4 0.3596 0.0401 0.3036 1
S S25 4 0.3689 0.2074 0.6365 1
O O26 4 0.0542 0.0163 0.1393 1
O O27 4 0.0562 0.2809 0.9858 1
O O28 4 0.1882 0.2235 0.8460 1
O O29 4 0.2585 0.0552 0.9983 1
O O30 4 0.2906 0.4893 0.9998 1
O O31 4 0.3383 0.2961 0.1713 1
O O32 4 0.4424 0.4742 0.8399 1
O O33 4 0.4849 0.2782 0.0173 1
] | 2.328 | 0.0 | 0.4892 | 0.0 |
MP | VFeP2(HO5)2 | data_[V1Fe1P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [5.1671]
_cell_length_b [5.3015]
_cell_length_c [7.4693]
_cell_angle_alpha [105.2801]
_cell_angle_beta [109.0839]
_cell_angle_gamma [98.8799]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VFeP2(HO5)2]
_chemical_formula_sum '[V1 Fe1 P2 H2 O10]'
_cell_volume [179.9182]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
P P2 2 0.1234 0.4570 0.7796 1
H H3 2 0.3082 0.0008 0.3439 1
O O4 2 0.1684 0.2895 0.9179 1
O O5 2 0.2001 0.6458 0.3711 1
O O6 2 0.2065 0.7610 0.8857 1
O O7 2 0.3025 0.3908 0.6469 1
O O8 2 0.3231 0.1532 0.2917 1
] | 1.123 | 0.059 | 0.3364 | 0.0618 |
MP | Ba2YInTe5 | data_[Ba8Y4In4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7536]
_cell_length_b [20.3175]
_cell_length_c [14.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YInTe5]
_chemical_formula_sum '[Ba8 Y4 In4 Te20]'
_cell_volume [1364.9617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1186 0.3187 1
Ba Ba1 4 0.0000 0.1299 0.6839 1
Y Y2 4 0.0000 0.2095 0.9808 1
In In3 4 0.0000 0.4438 0.5644 1
Te Te4 4 0.0000 0.0519 0.9472 1
Te Te5 4 0.0000 0.2936 0.3408 1
Te Te6 4 0.0000 0.3094 0.6334 1
Te Te7 4 0.0000 0.3562 0.9983 1
Te Te8 4 0.0000 0.4943 0.2400 1
] | 0.473 | 0.014 | 0.1977 | 0.0199 |
MP | Li12Cr5O16 | data_[Li12Cr5O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8343]
_cell_length_b [5.8393]
_cell_length_c [9.6583]
_cell_angle_alpha [89.8729]
_cell_angle_beta [89.9745]
_cell_angle_gamma [60.1833]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li12Cr5O16]
_chemical_formula_sum '[Li12 Cr5 O16]'
_cell_volume [285.4831]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0094 0.0036 0.9243 1
Li Li1 1 0.1595 0.6651 0.7656 1
Li Li2 1 0.1600 0.2025 0.7625 1
Li Li3 1 0.2090 0.6204 0.0371 1
Li Li4 1 0.2142 0.1656 0.0426 1
Li Li5 1 0.3473 0.8253 0.2643 1
Li Li6 1 0.3550 0.3115 0.2545 1
Li Li7 1 0.3710 0.8360 0.5095 1
Li Li8 1 0.6553 0.1719 0.0431 1
Li Li9 1 0.6809 0.6804 0.7487 1
Li Li10 1 0.8439 0.3350 0.5362 1
Li Li11 1 0.8482 0.8629 0.5405 1
Cr Cr12 1 0.3011 0.3650 0.5123 1
Cr Cr13 1 0.6306 0.2168 0.7621 1
Cr Cr14 1 0.6639 0.6767 0.0134 1
Cr Cr15 1 0.8429 0.3324 0.2749 1
Cr Cr16 1 0.8436 0.8283 0.2743 1
O O17 1 0.0208 0.5044 0.6310 1
O O18 1 0.1612 0.1820 0.3979 1
O O19 1 0.1755 0.6583 0.3981 1
O O20 1 0.3579 0.8256 0.9186 1
O O21 1 0.3785 0.3148 0.8843 1
O O22 1 0.4930 0.4980 0.6426 1
O O23 1 0.4946 0.0501 0.6395 1
O O24 1 0.5339 0.9748 0.1478 1
O O25 1 0.5436 0.4927 0.1471 1
O O26 1 0.6712 0.1679 0.3917 1
O O27 1 0.6949 0.6437 0.3816 1
O O28 1 0.8110 0.3563 0.8891 1
O O29 1 0.8356 0.8186 0.9076 1
O O30 1 0.9528 0.0326 0.6903 1
O O31 1 0.9937 0.5025 0.1482 1
O O32 1 0.9957 0.0143 0.1639 1
] | 0.6 | 0.096 | 0.2308 | 0.09 |
MP | K3Sm(AsS4)2 | data_[K12Sm4As8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5794]
_cell_length_b [19.2377]
_cell_length_c [9.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Sm(AsS4)2]
_chemical_formula_sum '[K12 Sm4 As8 S32]'
_cell_volume [1634.7643]
_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 0.0047 0.7500 1
K K1 4 0.0000 0.2607 0.7500 1
K K2 4 0.0000 0.5000 0.0000 1
Sm Sm3 4 0.0000 0.2428 0.2500 1
As As4 8 0.2185 0.8757 0.1028 1
S S5 8 0.0121 0.1451 0.0208 1
S S6 8 0.1814 0.3220 0.1556 1
S S7 8 0.2018 0.3272 0.5580 1
S S8 8 0.2470 0.4865 0.3720 1
] | 1.679 | 0.0 | 0.4172 | 0.0 |
MP | H8C5 | data_[H32C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [6.8540]
_cell_length_b [6.8540]
_cell_length_c [9.3508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H8C5]
_chemical_formula_sum '[H32 C20]'
_cell_volume [439.2790]
_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 8 0.0198 0.8729 0.7377 1
H H1 8 0.0521 0.6892 0.1635 1
H H2 8 0.1310 0.3431 0.9350 1
H H3 8 0.2192 0.7333 0.4330 1
C C4 8 0.0302 0.8195 0.0960 1
C C5 8 0.1503 0.2104 0.0004 1
C C6 4 0.0000 0.0000 0.1913 1
] | 4.938 | 0.056 | 0.67 | 0.0594 |
MP | Pr5O9 | data_[Pr40O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7358]
_cell_length_b [21.0467]
_cell_length_c [13.7496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr5O9]
_chemical_formula_sum '[Pr40 O72]'
_cell_volume [1853.0170]
_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
[
Pr Pr0 4 0.0204 0.7053 0.4898 1
Pr Pr1 4 0.0242 0.6109 0.0238 1
Pr Pr2 4 0.1925 0.7079 0.2547 1
Pr Pr3 4 0.2112 0.0876 0.2584 1
Pr Pr4 4 0.2619 0.5918 0.7431 1
Pr Pr5 4 0.2945 0.5082 0.2691 1
Pr Pr6 4 0.3007 0.2052 0.7386 1
Pr Pr7 4 0.4833 0.6882 0.9803 1
Pr Pr8 4 0.4987 0.6138 0.5197 1
Pr Pr9 2 0.0000 0.0000 0.0000 1
Pr Pr10 2 0.5000 0.0000 0.5000 1
O O11 4 0.0169 0.5043 0.6796 1
O O12 4 0.0368 0.1968 0.8357 1
O O13 4 0.1055 0.0043 0.5423 1
O O14 4 0.1150 0.6014 0.2054 1
O O15 4 0.1156 0.1971 0.2009 1
O O16 4 0.1738 0.6015 0.5527 1
O O17 4 0.1793 0.1961 0.5658 1
O O18 4 0.2420 0.0965 0.0772 1
O O19 4 0.2509 0.7061 0.0869 1
O O20 4 0.2528 0.2080 0.9121 1
O O21 4 0.2601 0.5994 0.9208 1
O O22 4 0.3100 0.1005 0.4355 1
O O23 4 0.3256 0.7043 0.4375 1
O O24 4 0.3876 0.6974 0.7964 1
O O25 4 0.3897 0.5021 0.4625 1
O O26 4 0.4026 0.1004 0.7978 1
O O27 4 0.4561 0.0001 0.3178 1
O O28 4 0.4595 0.0999 0.1561 1
] | 2.824 | 0.112 | 0.5339 | 0.1012 |
MP | BaNaTiNbO6 | data_[Ba4Na4Ti4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0379]
_cell_length_b [8.0379]
_cell_length_c [8.0379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNaTiNbO6]
_chemical_formula_sum '[Ba4 Na4 Ti4 Nb4 O24]'
_cell_volume [519.3059]
_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 0.0000 0.5000 1
Na Na1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.2500 0.2500 0.2500 1
Nb Nb3 4 0.2500 0.2500 0.7500 1
O O4 24 0.0020 0.2500 0.2500 1
] | 1.565 | 0.031 | 0.4024 | 0.0374 |
MP | Rb5Te3H4NCl18 | data_[Rb5Te3H4N1Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.4157]
_cell_length_b [7.4157]
_cell_length_c [18.1661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Rb5Te3H4NCl18]
_chemical_formula_sum '[Rb5 Te3 H4 N1 Cl18]'
_cell_volume [865.1685]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.2499 1
Rb Rb1 1 0.0000 0.0000 0.7500 1
Rb Rb2 1 0.3333 0.6667 0.5833 1
Rb Rb3 1 0.6667 0.3333 0.4167 1
Rb Rb4 1 0.6667 0.3333 0.9168 1
Te Te5 1 0.0000 0.0000 0.0004 1
Te Te6 1 0.3333 0.6667 0.3329 1
Te Te7 1 0.6667 0.3333 0.6667 1
H H8 3 0.1815 0.5907 0.1023 1
H H9 1 0.3333 0.6667 0.0263 1
N N10 1 0.3333 0.6667 0.0834 1
Cl Cl11 3 0.0065 0.5033 0.2516 1
Cl Cl12 3 0.1630 0.3261 0.9185 1
Cl Cl13 3 0.1704 0.3409 0.4147 1
Cl Cl14 3 0.3271 0.1636 0.0819 1
Cl Cl15 3 0.3405 0.1703 0.5851 1
Cl Cl16 3 0.5036 0.0072 0.7482 1
] | 2.611 | 0.0 | 0.5156 | 0.0 |
MP | La2ThSe5 | data_[La8Th4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6100]
_cell_length_b [8.7400]
_cell_length_c [8.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2ThSe5]
_chemical_formula_sum '[La8 Th4 Se20]'
_cell_volume [881.7854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1779 0.0006 0.9726 1
Th Th1 4 0.0095 0.7500 0.4249 1
Se Se2 8 0.0943 0.0436 0.3309 1
Se Se3 4 0.0010 0.7500 0.0419 1
Se Se4 4 0.1881 0.7500 0.6674 1
Se Se5 4 0.2171 0.2500 0.6927 1
] | 1.118 | 0.0 | 0.3355 | 0.0 |
MP | Li3VP3O11 | data_[Li6V2P6O22]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0410]
_cell_length_b [8.2749]
_cell_length_c [9.5755]
_cell_angle_alpha [114.1783]
_cell_angle_beta [101.5058]
_cell_angle_gamma [95.6373]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3VP3O11]
_chemical_formula_sum '[Li6 V2 P6 O22]'
_cell_volume [419.1453]
_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 0.2321 0.0221 0.4766 1
Li Li1 2 0.3853 0.5752 0.1155 1
Li Li2 2 0.3950 0.1445 0.0383 1
V V3 2 0.1054 0.3015 0.2757 1
P P4 2 0.0761 0.3388 0.7701 1
P P5 2 0.1444 0.8844 0.1073 1
P P6 2 0.3570 0.6881 0.5971 1
O O7 2 0.0015 0.4887 0.2279 1
O O8 2 0.0655 0.1873 0.6129 1
O O9 2 0.0714 0.1759 0.0352 1
O O10 2 0.1227 0.0459 0.2553 1
O O11 2 0.1379 0.7223 0.1620 1
O O12 2 0.1762 0.7669 0.6926 1
O O13 2 0.2483 0.4844 0.4879 1
O O14 2 0.3007 0.3868 0.8978 1
O O15 2 0.3683 0.9016 0.0638 1
O O16 2 0.4246 0.8013 0.5164 1
O O17 2 0.4379 0.3087 0.2684 1
] | 1.423 | 0.073 | 0.3829 | 0.0729 |
MP | Sn15Os3O14 | data_[Sn30Os6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6019]
_cell_length_b [7.2132]
_cell_length_c [13.1543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sn15Os3O14]
_chemical_formula_sum '[Sn30 Os6 O28]'
_cell_volume [1134.2204]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1694 0.2599 0.8379 1
Sn Sn1 4 0.2468 0.2422 0.5745 1
Sn Sn2 4 0.3359 0.2407 0.3467 1
Sn Sn3 4 0.4087 0.2621 0.0888 1
Sn Sn4 2 0.0144 0.0000 0.6190 1
Sn Sn5 2 0.0954 0.0000 0.3410 1
Sn Sn6 2 0.1503 0.0000 0.0803 1
Sn Sn7 2 0.1789 0.5000 0.1112 1
Sn Sn8 2 0.4025 0.5000 0.8226 1
Sn Sn9 2 0.4427 0.0000 0.8726 1
Sn Sn10 2 0.4871 0.0000 0.5791 1
Os Os11 2 0.1978 0.5000 0.6944 1
Os Os12 2 0.2886 0.0000 0.9651 1
Os Os13 2 0.3841 0.5000 0.2312 1
O O14 4 0.0853 0.2677 0.1149 1
O O15 4 0.2007 0.2242 0.4068 1
O O16 4 0.4091 0.2854 0.5328 1
O O17 4 0.4897 0.2538 0.8157 1
O O18 2 0.1234 0.0000 0.5264 1
O O19 2 0.1240 0.5000 0.9424 1
O O20 2 0.2246 0.0000 0.2518 1
O O21 2 0.3445 0.0000 0.6324 1
O O22 2 0.4241 0.0000 0.4105 1
O O23 2 0.4577 0.5000 0.9903 1
] | 1.508 | 0.0 | 0.3947 | 0.0 |
MP | Rb6Fe2O5 | data_[Rb12Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2995]
_cell_length_b [12.0649]
_cell_length_c [7.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb6Fe2O5]
_chemical_formula_sum '[Rb12 Fe4 O10]'
_cell_volume [623.9718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.4991 0.2895 0.9963 1
Rb Rb1 4 0.4992 0.2564 0.5023 1
Rb Rb2 2 0.1480 0.5000 0.8196 1
Rb Rb3 2 0.3609 0.0000 0.1750 1
Fe Fe4 2 0.1881 0.0000 0.6940 1
Fe Fe5 2 0.2947 0.5000 0.3288 1
O O6 4 0.2045 0.3638 0.2212 1
O O7 4 0.3013 0.1364 0.7715 1
O O8 2 0.4417 0.5000 0.5691 1
] | 1.224 | 0.001 | 0.3529 | 0.0024 |
MP | Tb2Si2O7 | data_[Tb8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6861]
_cell_length_b [6.7193]
_cell_length_c [12.1856]
_cell_angle_alpha [94.2414]
_cell_angle_beta [91.2050]
_cell_angle_gamma [91.8569]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tb2Si2O7]
_chemical_formula_sum '[Tb8 Si8 O28]'
_cell_volume [545.5151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0517 0.3268 0.1153 1
Tb Tb1 2 0.1182 0.0885 0.3573 1
Tb Tb2 2 0.3276 0.8262 0.1085 1
Tb Tb3 2 0.3668 0.2221 0.6333 1
Si Si4 2 0.1461 0.6249 0.3799 1
Si Si5 2 0.1542 0.1492 0.8846 1
Si Si6 2 0.3764 0.7273 0.5944 1
Si Si7 2 0.4875 0.6674 0.8247 1
O O8 2 0.0003 0.6666 0.0816 1
O O9 2 0.0007 0.9875 0.8149 1
O O10 2 0.0357 0.2297 0.5787 1
O O11 2 0.0774 0.4160 0.3120 1
O O12 2 0.2266 0.9063 0.6221 1
O O13 2 0.2304 0.0849 0.0042 1
O O14 2 0.2852 0.5749 0.4902 1
O O15 2 0.2902 0.7800 0.3132 1
O O16 2 0.3006 0.7076 0.9056 1
O O17 2 0.3469 0.2104 0.8144 1
O O18 2 0.3565 0.4879 0.1268 1
O O19 2 0.3809 0.1371 0.2107 1
O O20 2 0.3994 0.5722 0.6949 1
O O21 2 0.4146 0.1739 0.4470 1
] | 4.947 | 0.0 | 0.6705 | 0.0 |
MP | MnZn4Se5 | data_[Mn2Zn8Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.5378]
_cell_length_b [4.0819]
_cell_length_c [10.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnZn4Se5]
_chemical_formula_sum '[Mn2 Zn8 Se10]'
_cell_volume [481.1605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0005 0.0000 0.0007 1
Zn Zn1 2 0.1006 0.5000 0.4017 1
Zn Zn2 2 0.1990 0.0000 0.7987 1
Zn Zn3 2 0.3006 0.5000 0.2012 1
Zn Zn4 2 0.3996 0.0000 0.5981 1
Se Se5 2 0.0007 0.0000 0.2540 1
Se Se6 2 0.0996 0.5000 0.6507 1
Se Se7 2 0.2030 0.0000 0.0508 1
Se Se8 2 0.2996 0.5000 0.4493 1
Se Se9 2 0.3969 0.0000 0.8448 1
] | 0.661 | 0.0 | 0.2453 | 0.0 |
MP | Mo2O7 | data_[Mo4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4511]
_cell_length_b [3.7460]
_cell_length_c [9.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mo2O7]
_chemical_formula_sum '[Mo4 O14]'
_cell_volume [269.8386]
_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
[
Mo Mo0 2 0.1524 0.2500 0.4199 1
Mo Mo1 2 0.1926 0.7500 0.9854 1
O O2 2 0.0136 0.2500 0.2528 1
O O3 2 0.1007 0.2500 0.9673 1
O O4 2 0.1110 0.7500 0.4742 1
O O5 2 0.2831 0.2500 0.6450 1
O O6 2 0.3107 0.7500 0.1549 1
O O7 2 0.3650 0.7500 0.8945 1
O O8 2 0.3744 0.2500 0.3975 1
] | 0.036 | 0.339 | 0.0291 | 0.2274 |
MP | YMnCrO5 | data_[Y4Mn4Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.2505]
_cell_length_b [8.6367]
_cell_length_c [5.8169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [YMnCrO5]
_chemical_formula_sum '[Y4 Mn4 Cr4 O20]'
_cell_volume [364.2552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1385 0.8269 0.5000 1
Mn Mn1 4 0.0936 0.1496 0.0000 1
Cr Cr2 4 0.0000 0.5000 0.2485 1
O O3 8 0.1082 0.2889 0.2593 1
O O4 4 0.0000 0.0000 0.2239 1
O O5 4 0.1471 0.5779 0.0000 1
O O6 4 0.1680 0.5552 0.5000 1
] | 0.139 | 0.044 | 0.0826 | 0.0492 |
MP | Na8Zr3Si12SnO40 | data_[Na8Zr3Si12Sn1O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1662]
_cell_length_b [10.2246]
_cell_length_c [13.3191]
_cell_angle_alpha [90.2432]
_cell_angle_beta [90.0772]
_cell_angle_gamma [90.0021]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na8Zr3Si12SnO40]
_chemical_formula_sum '[Na8 Zr3 Si12 Sn1 O40]'
_cell_volume [975.9059]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1850 0.7394 0.1382 1
Na Na1 1 0.2499 0.5690 0.4048 1
Na Na2 1 0.2519 0.4198 0.9089 1
Na Na3 1 0.3132 0.2583 0.6388 1
Na Na4 1 0.6863 0.7606 0.8596 1
Na Na5 1 0.7453 0.0813 0.0913 1
Na Na6 1 0.7512 0.9169 0.5884 1
Na Na7 1 0.8124 0.2488 0.3682 1
Zr Zr8 1 0.2370 0.0421 0.2040 1
Zr Zr9 1 0.2647 0.9565 0.7029 1
Zr Zr10 1 0.7385 0.4579 0.7961 1
Si Si11 1 0.0057 0.6852 0.6680 1
Si Si12 1 0.0666 0.3493 0.1694 1
Si Si13 1 0.2341 0.9717 0.4464 1
Si Si14 1 0.2689 0.0237 0.9471 1
Si Si15 1 0.4287 0.6502 0.6649 1
Si Si16 1 0.4907 0.3197 0.1712 1
Si Si17 1 0.5066 0.8098 0.3290 1
Si Si18 1 0.5722 0.1517 0.8343 1
Si Si19 1 0.7325 0.5248 0.5507 1
Si Si20 1 0.7662 0.4814 0.0550 1
Si Si21 1 0.9296 0.8436 0.3333 1
Si Si22 1 0.9955 0.1847 0.8307 1
Sn Sn23 1 0.7625 0.5428 0.2949 1
O O24 1 0.0070 0.7207 0.9189 1
O O25 1 0.0109 0.9138 0.2336 1
O O26 1 0.0208 0.9073 0.4377 1
O O27 1 0.0275 0.8426 0.6729 1
O O28 1 0.0396 0.1909 0.1744 1
O O29 1 0.0952 0.1268 0.7303 1
O O30 1 0.1253 0.1499 0.9294 1
O O31 1 0.2069 0.6127 0.6494 1
O O32 1 0.2327 0.9639 0.0570 1
O O33 1 0.2472 0.9187 0.8561 1
O O34 1 0.2573 0.0772 0.3567 1
O O35 1 0.2714 0.0326 0.5563 1
O O36 1 0.2877 0.3908 0.1562 1
O O37 1 0.3760 0.8446 0.4277 1
O O38 1 0.4067 0.8706 0.2299 1
O O39 1 0.4623 0.8079 0.6723 1
O O40 1 0.4700 0.1619 0.1741 1
O O41 1 0.4816 0.0891 0.9386 1
O O42 1 0.4920 0.0828 0.7333 1
O O43 1 0.4924 0.2924 0.4238 1
O O44 1 0.5066 0.7805 0.0789 1
O O45 1 0.5082 0.5809 0.7655 1
O O46 1 0.5191 0.5872 0.5605 1
O O47 1 0.5259 0.6514 0.3244 1
O O48 1 0.5412 0.3097 0.8278 1
O O49 1 0.5962 0.3751 0.2712 1
O O50 1 0.6157 0.3590 0.0719 1
O O51 1 0.7083 0.8808 0.3491 1
O O52 1 0.7348 0.5385 0.9435 1
O O53 1 0.7494 0.5907 0.1442 1
O O54 1 0.7568 0.4195 0.6412 1
O O55 1 0.7696 0.4653 0.4399 1
O O56 1 0.7937 0.1133 0.8498 1
O O57 1 0.8752 0.6512 0.5690 1
O O58 1 0.9047 0.6276 0.7677 1
O O59 1 0.9627 0.6852 0.3267 1
O O60 1 0.9737 0.3426 0.8265 1
O O61 1 0.9749 0.4112 0.0653 1
O O62 1 0.9869 0.4165 0.2716 1
O O63 1 0.9906 0.2271 0.5810 1
] | 1.13 | 0.152 | 0.3376 | 0.1274 |
MP | Ba(SO4)2 | data_[Ba4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9781]
_cell_length_b [6.7715]
_cell_length_c [10.8448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(SO4)2]
_chemical_formula_sum '[Ba4 S8 O32]'
_cell_volume [811.3600]
_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 0.2653 0.7500 1
S S1 8 0.2117 0.6190 0.0333 1
O O2 8 0.0258 0.0619 0.0434 1
O O3 8 0.1113 0.4414 0.4097 1
O O4 8 0.1720 0.3075 0.6370 1
O O5 8 0.1900 0.0259 0.9176 1
] | 0.156 | 0.521 | 0.0901 | 0.3038 |
MP | Sr3TaCoO7 | data_[Sr6Ta2Co2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9487]
_cell_length_b [3.9487]
_cell_length_c [21.6166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Sr3TaCoO7]
_chemical_formula_sum '[Sr6 Ta2 Co2 O14]'
_cell_volume [337.0453]
_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 2 0.0000 0.0000 0.3168 1
Sr Sr1 2 0.0000 0.0000 0.4799 1
Sr Sr2 2 0.0000 0.0000 0.6922 1
Ta Ta3 2 0.0000 0.0000 0.0987 1
Co Co4 2 0.0000 0.0000 0.8922 1
O O5 4 0.0000 0.5000 0.1039 1
O O6 4 0.0000 0.5000 0.4033 1
O O7 2 0.0000 0.0000 0.0102 1
O O8 2 0.0000 0.0000 0.1957 1
O O9 2 0.0000 0.0000 0.8015 1
] | 0.807 | 0.025 | 0.2774 | 0.0315 |
MP | Bi2PdO4 | data_[Bi8Pd4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [8.6125]
_cell_length_b [8.6125]
_cell_length_c [6.1700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Bi2PdO4]
_chemical_formula_sum '[Bi8 Pd4 O16]'
_cell_volume [457.6547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.1734 0.1734 0.7500 1
Pd Pd1 4 0.0000 0.5000 0.0800 1
O O2 16 0.1016 0.2845 0.0875 1
] | 0.498 | 0.0 | 0.2045 | 0.0 |
MP | CaPO6 | data_[Ca4P4O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.0571]
_cell_length_b [14.8574]
_cell_length_c [6.0772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaPO6]
_chemical_formula_sum '[Ca4 P4 O24]'
_cell_volume [502.9705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3132 0.7500 1
P P1 4 0.0000 0.1641 0.2500 1
O O2 8 0.0691 0.2220 0.0760 1
O O3 8 0.1074 0.0371 0.8053 1
O O4 8 0.2237 0.1034 0.3820 1
] | 0.687 | 0.36 | 0.2513 | 0.237 |
MP | CaSnS3 | data_[Ca6Sn6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9939]
_cell_length_b [10.7414]
_cell_length_c [12.5578]
_cell_angle_alpha [110.2287]
_cell_angle_beta [90.2535]
_cell_angle_gamma [92.7269]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca6 Sn6 S18]'
_cell_volume [883.9937]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0338 0.9490 0.7028 1
Ca Ca1 1 0.0409 0.4640 0.2129 1
Ca Ca2 1 0.3804 0.2689 0.9883 1
Ca Ca3 1 0.4545 0.6498 0.7533 1
Ca Ca4 1 0.5404 0.6477 0.4369 1
Ca Ca5 1 0.8565 0.4547 0.8838 1
Sn Sn6 1 0.0181 0.5617 0.5455 1
Sn Sn7 1 0.0978 0.8644 0.3548 1
Sn Sn8 1 0.1765 0.0542 0.1113 1
Sn Sn9 1 0.2829 0.2642 0.6717 1
Sn Sn10 1 0.5000 0.6395 0.0887 1
Sn Sn11 1 0.5234 0.2532 0.3778 1
S S12 1 0.0106 0.2163 0.0645 1
S S13 1 0.0882 0.2191 0.8125 1
S S14 1 0.0946 0.4720 0.6959 1
S S15 1 0.1955 0.5224 0.0279 1
S S16 1 0.2326 0.9039 0.8985 1
S S17 1 0.2613 0.7460 0.5908 1
S S18 1 0.2774 0.4318 0.3872 1
S S19 1 0.2827 0.0500 0.5194 1
S S20 1 0.4462 0.7817 0.2862 1
S S21 1 0.5038 0.1347 0.1552 1
S S22 1 0.5209 0.9500 0.8704 1
S S23 1 0.5659 0.0935 0.7982 1
S S24 1 0.5883 0.3796 0.6933 1
S S25 1 0.6713 0.7077 0.9535 1
S S26 1 0.6854 0.4545 0.0925 1
S S27 1 0.7708 0.7249 0.6403 1
S S28 1 0.7982 0.4505 0.3812 1
S S29 1 0.9669 0.9659 0.2202 1
] | 1.121 | 0.186 | 0.336 | 0.1479 |
MP | LiMnCSO7 | data_[Li2Mn2C2S2O14]
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
C 2.5500 0.7000 0.3000
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 [5.0892]
_cell_length_b [6.8049]
_cell_length_c [8.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnCSO7]
_chemical_formula_sum '[Li2 Mn2 C2 S2 O14]'
_cell_volume [300.5221]
_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 0.2112 0.4770 0.8162 1
Mn Mn1 2 0.2268 0.7531 0.3460 1
C C2 2 0.2806 0.7490 0.0728 1
S S3 2 0.2525 0.2570 0.4170 1
O O4 2 0.0496 0.7595 0.1334 1
O O5 2 0.1279 0.2677 0.5672 1
O O6 2 0.1589 0.0819 0.3284 1
O O7 2 0.2009 0.4344 0.3250 1
O O8 2 0.3093 0.7086 0.9373 1
O O9 2 0.4546 0.7358 0.5411 1
O O10 2 0.4762 0.7782 0.1814 1
] | 1.329 | 0.046 | 0.3691 | 0.0509 |
MP | Li2VNiO4 | data_[Li8V4Ni4O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9359]
_cell_length_b [5.9659]
_cell_length_c [8.2589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2VNiO4]
_chemical_formula_sum '[Li8 V4 Ni4 O16]'
_cell_volume [292.4742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.2500 1
V V2 4 0.2500 0.2500 0.7500 1
Ni Ni3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.0176 0.7485 1
O O5 8 0.2438 0.2500 0.9796 1
] | 1.866 | 0.042 | 0.4399 | 0.0474 |
MP | As2H3CF9 | data_[As8H12C4F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0566]
_cell_length_b [9.1532]
_cell_length_c [12.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2H3CF9]
_chemical_formula_sum '[As8 H12 C4 F36]'
_cell_volume [797.4103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1955 0.6982 0.4551 1
As As1 4 0.3527 0.1515 0.6039 1
H H2 4 0.0306 0.1387 0.4130 1
H H3 4 0.1706 0.2001 0.9178 1
H H4 4 0.2291 0.1188 0.3834 1
C C5 4 0.1692 0.1811 0.4296 1
F F6 4 0.0538 0.1703 0.0924 1
F F7 4 0.1215 0.7171 0.8121 1
F F8 4 0.1838 0.6254 0.0149 1
F F9 4 0.2035 0.5274 0.3940 1
F F10 4 0.2697 0.6198 0.5994 1
F F11 4 0.2742 0.0790 0.6938 1
F F12 4 0.4445 0.7335 0.5051 1
F F13 4 0.4568 0.5375 0.8592 1
F F14 4 0.4662 0.1946 0.1847 1
] | 4.371 | 0.183 | 0.6396 | 0.1462 |
MP | Sr3BN3 | data_[Sr6B2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.3870]
_cell_length_b [7.3870]
_cell_length_c [5.2582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr3BN3]
_chemical_formula_sum '[Sr6 B2 N6]'
_cell_volume [248.4881]
_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 0.0704 0.3702 0.7500 1
B B1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1381 0.4475 0.2500 1
] | 0.415 | 0.087 | 0.1811 | 0.0835 |
MP | HgCN2 | data_[Hg8C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9222]
_cell_length_b [7.2695]
_cell_length_c [10.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HgCN2]
_chemical_formula_sum '[Hg8 C8 N16]'
_cell_volume [536.1554]
_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 0.1556 0.2063 0.1270 1
C C1 8 0.1660 0.1041 0.3847 1
N N2 8 0.0797 0.0611 0.2875 1
N N3 8 0.2430 0.6273 0.4834 1
] | 2.467 | 0.281 | 0.5025 | 0.1993 |
MP | TlSb5S8 | data_[Tl4Sb20S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.5640]
_cell_length_b [19.6760]
_cell_length_c [12.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.8598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TlSb5S8]
_chemical_formula_sum '[Tl4 Sb20 S32]'
_cell_volume [1547.7598]
_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 0.9185 0.0521 0.7269 1
Tl Tl1 2 0.9907 0.4508 0.9984 1
Sb Sb2 2 0.1871 0.2645 0.9844 1
Sb Sb3 2 0.1965 0.2294 0.2920 1
Sb Sb4 2 0.3570 0.3690 0.7910 1
Sb Sb5 2 0.4177 0.4581 0.4470 1
Sb Sb6 2 0.4200 0.0438 0.1917 1
Sb Sb7 2 0.5952 0.1540 0.0291 1
Sb Sb8 2 0.6122 0.2152 0.7351 1
Sb Sb9 2 0.7849 0.2862 0.5440 1
Sb Sb10 2 0.8422 0.3503 0.2653 1
Sb Sb11 2 0.9860 0.1293 0.4632 1
S S12 2 0.0191 0.4596 0.2855 1
S S13 2 0.1727 0.2775 0.4638 1
S S14 2 0.2183 0.2290 0.8124 1
S S15 2 0.3495 0.0836 0.6833 1
S S16 2 0.3931 0.4044 0.9952 1
S S17 2 0.4267 0.3408 0.3339 1
S S18 2 0.4374 0.0370 0.0043 1
S S19 2 0.4523 0.4925 0.7817 1
S S20 2 0.5539 0.1977 0.1947 1
S S21 2 0.5709 0.1678 0.5366 1
S S22 2 0.7845 0.3234 0.7370 1
S S23 2 0.8013 0.0170 0.4127 1
S S24 2 0.8288 0.2922 0.0836 1
S S25 2 0.9702 0.1629 0.9478 1
S S26 2 0.9737 0.3977 0.5812 1
S S27 2 0.9925 0.1118 0.2703 1
] | 1.587 | 0.004 | 0.4054 | 0.0073 |
MP | Na3Fe2(MoO4)3 | data_[Na12Fe8Mo12O48]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4207]
_cell_length_b [13.8186]
_cell_length_c [7.3242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Fe2(MoO4)3]
_chemical_formula_sum '[Na12 Fe8 Mo12 O48]'
_cell_volume [1149.2980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.2324 0.7500 1
Na Na2 4 0.0000 0.4911 0.2500 1
Fe Fe3 8 0.2140 0.3401 0.6295 1
Mo Mo4 8 0.2281 0.3911 0.1270 1
Mo Mo5 4 0.0000 0.2199 0.2500 1
O O6 8 0.0415 0.2997 0.4764 1
O O7 8 0.1101 0.1318 0.2313 1
O O8 8 0.1209 0.0844 0.8053 1
O O9 8 0.1500 0.4949 0.6000 1
O O10 8 0.1709 0.3317 0.8884 1
O O11 8 0.2184 0.3189 0.3279 1
] | 0.63 | 0.049 | 0.238 | 0.0535 |
MP | Sr4Ta3PO14 | data_[Sr8Ta6P2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [26.7073]
_cell_length_b [3.9532]
_cell_length_c [5.8106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr4Ta3PO14]
_chemical_formula_sum '[Sr8 Ta6 P2 O28]'
_cell_volume [611.3077]
_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 2 0.0656 0.5000 0.8085 1
Sr Sr1 2 0.1936 0.5000 0.1664 1
Sr Sr2 2 0.2842 0.0000 0.7205 1
Sr Sr3 2 0.4449 0.0000 0.2643 1
Ta Ta4 2 0.0559 0.0000 0.3092 1
Ta Ta5 2 0.3357 0.5000 0.2327 1
Ta Ta6 2 0.4456 0.5000 0.7690 1
P P7 2 0.1661 0.0000 0.6703 1
O O8 2 0.0014 0.0000 0.0674 1
O O9 2 0.0064 0.0000 0.5796 1
O O10 2 0.0508 0.5000 0.3346 1
O O11 2 0.1066 0.0000 0.6136 1
O O12 2 0.1072 0.0000 0.1129 1
O O13 2 0.1579 0.5000 0.7076 1
O O14 2 0.1976 0.0000 0.4594 1
O O15 2 0.1991 0.0000 0.9036 1
O O16 2 0.2857 0.5000 0.9882 1
O O17 2 0.2924 0.5000 0.4687 1
O O18 2 0.3481 0.0000 0.2340 1
O O19 2 0.3988 0.5000 0.0082 1
O O20 2 0.4024 0.5000 0.4930 1
O O21 2 0.4538 0.0000 0.7880 1
] | 1.748 | 0.127 | 0.4258 | 0.1113 |
MP | KMgP | data_[K2Mg2P2]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4772]
_cell_length_b [4.4772]
_cell_length_c [7.6351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KMgP]
_chemical_formula_sum '[K2 Mg2 P2]'
_cell_volume [153.0474]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.3577 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.8143 1
] | 1.659 | 0.0 | 0.4147 | 0.0 |
MP | Ta2O5 | data_[Ta4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3035]
_cell_length_b [5.3035]
_cell_length_c [9.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ta2O5]
_chemical_formula_sum '[Ta4 O10]'
_cell_volume [269.6512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.1981 1
O O1 8 0.2500 0.2500 0.2500 1
O O2 2 0.0000 0.0000 0.0000 1
] | 1.67 | 0.124 | 0.4161 | 0.1093 |
MP | Li3CuPCO7 | data_[Li6Cu2P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1723]
_cell_length_b [6.1950]
_cell_length_c [8.6132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3CuPCO7]
_chemical_formula_sum '[Li6 Cu2 P2 C2 O14]'
_cell_volume [269.3076]
_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 0.2398 0.5064 0.7169 1
Li Li1 2 0.1563 0.2500 0.0807 1
Cu Cu2 2 0.2514 0.7500 0.3186 1
P P3 2 0.2924 0.2500 0.4104 1
C C4 2 0.4119 0.7500 0.0193 1
O O5 4 0.1738 0.0565 0.2996 1
O O6 2 0.1990 0.7500 0.0788 1
O O7 2 0.2065 0.2500 0.5691 1
O O8 2 0.3531 0.2500 0.8911 1
O O9 2 0.3819 0.7500 0.8667 1
O O10 2 0.3976 0.7500 0.5571 1
] | 0.314 | 0.04 | 0.1495 | 0.0456 |
MP | KGePO5 | data_[K8Ge8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.8263]
_cell_length_b [6.4015]
_cell_length_c [10.1730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KGePO5]
_chemical_formula_sum '[K8 Ge8 P8 O40]'
_cell_volume [835.2834]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1084 0.6914 0.0690 1
K K1 4 0.1188 0.2797 0.8154 1
Ge Ge2 4 0.1304 0.9973 0.5010 1
Ge Ge3 4 0.2484 0.2541 0.2521 1
P P4 4 0.0022 0.1660 0.2510 1
P P5 4 0.1791 0.5038 0.5030 1
O O6 4 0.0153 0.9841 0.6326 1
O O7 4 0.0183 0.0243 0.3746 1
O O8 4 0.0947 0.6948 0.7758 1
O O9 4 0.0977 0.3096 0.2267 1
O O10 4 0.1087 0.3132 0.5332 1
O O11 4 0.1097 0.6952 0.4717 1
O O12 4 0.2249 0.9673 0.6349 1
O O13 4 0.2311 0.0463 0.3774 1
O O14 4 0.2442 0.9611 0.8879 1
O O15 4 0.2465 0.0409 0.1217 1
] | 3.333 | 0.021 | 0.5734 | 0.0275 |
MP | Hg6S4IBr2Cl | data_[Hg24S16I4Br8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3347]
_cell_length_b [9.7019]
_cell_length_c [13.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hg6S4IBr2Cl]
_chemical_formula_sum '[Hg24 S16 I4 Br8 Cl4]'
_cell_volume [1713.3822]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.1173 0.5145 0.3465 1
Hg Hg1 8 0.1543 0.0073 0.6198 1
Hg Hg2 4 0.0236 0.7500 0.8003 1
Hg Hg3 4 0.1919 0.2500 0.9723 1
S S4 8 0.0332 0.5011 0.7590 1
S S5 8 0.2435 0.0027 0.9666 1
I I6 4 0.0083 0.2500 0.5074 1
Br Br7 4 0.2157 0.2500 0.2178 1
Br Br8 4 0.2299 0.7500 0.2288 1
Cl Cl9 4 0.0028 0.7500 0.0012 1
] | 1.851 | 0.014 | 0.4382 | 0.0199 |
MP | Ca5P8 | data_[Ca10P16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9321]
_cell_length_b [11.9204]
_cell_length_c [7.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5P8]
_chemical_formula_sum '[Ca10 P16]'
_cell_volume [590.1360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1753 0.5000 1
Ca Ca1 4 0.0000 0.3347 0.0000 1
Ca Ca2 2 0.0000 0.5000 0.5000 1
P P3 8 0.2317 0.1529 0.2398 1
P P4 4 0.0524 0.0000 0.1635 1
P P5 4 0.2223 0.0000 0.7580 1
] | 1.142 | 0.0 | 0.3396 | 0.0 |
MP | Na3Ca10Mn7V12O48 | data_[Na3Ca10Mn7V12O48]
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
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0404]
_cell_length_b [11.0416]
_cell_length_c [11.0835]
_cell_angle_alpha [109.4174]
_cell_angle_beta [109.5500]
_cell_angle_gamma [109.2844]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Ca10Mn7V12O48]
_chemical_formula_sum '[Na3 Ca10 Mn7 V12 O48]'
_cell_volume [1042.1604]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1279 0.8782 0.2554 1
Na Na1 1 0.6249 0.3743 0.2498 1
Na Na2 1 0.8739 0.1219 0.7470 1
Ca Ca3 1 0.1267 0.2474 0.3742 1
Ca Ca4 1 0.2498 0.1236 0.8734 1
Ca Ca5 1 0.2522 0.6312 0.3817 1
Ca Ca6 1 0.3720 0.6268 0.7468 1
Ca Ca7 1 0.3785 0.7574 0.1283 1
Ca Ca8 1 0.6189 0.2420 0.8751 1
Ca Ca9 1 0.7442 0.3700 0.6173 1
Ca Ca10 1 0.7530 0.8747 0.1277 1
Ca Ca11 1 0.8767 0.7532 0.6220 1
Ca Ca12 1 0.9991 0.5002 0.0003 1
Mn Mn13 1 0.0009 0.0004 0.0004 1
Mn Mn14 1 0.0011 0.5030 0.4984 1
Mn Mn15 1 0.0021 0.9979 0.5017 1
Mn Mn16 1 0.4962 0.9982 0.4996 1
Mn Mn17 1 0.4984 0.0026 0.9992 1
Mn Mn18 1 0.5000 0.4982 0.4971 1
Mn Mn19 1 0.5022 0.5000 0.0029 1
V V20 1 0.1245 0.3725 0.7460 1
V V21 1 0.1281 0.7536 0.8727 1
V V22 1 0.2510 0.8757 0.6266 1
V V23 1 0.2551 0.3762 0.1291 1
V V24 1 0.3747 0.1250 0.2506 1
V V25 1 0.3764 0.2521 0.6270 1
V V26 1 0.6241 0.7498 0.3733 1
V V27 1 0.6264 0.8760 0.7502 1
V V28 1 0.7431 0.6235 0.8694 1
V V29 1 0.7495 0.1240 0.3741 1
V V30 1 0.8726 0.2448 0.1257 1
V V31 1 0.8745 0.6273 0.2542 1
O O32 1 0.0156 0.3915 0.3037 1
O O33 1 0.0182 0.6208 0.2247 1
O O34 1 0.0903 0.8975 0.8771 1
O O35 1 0.0989 0.1975 0.7117 1
O O36 1 0.1016 0.9147 0.6275 1
O O37 1 0.1089 0.1990 0.9909 1
O O38 1 0.1232 0.4065 0.6011 1
O O39 1 0.1274 0.7207 0.0145 1
O O40 1 0.1958 0.0960 0.2119 1
O O41 1 0.1972 0.1102 0.4889 1
O O42 1 0.2123 0.6861 0.5872 1
O O43 1 0.2240 0.5220 0.1281 1
O O44 1 0.2901 0.4094 0.3082 1
O O45 1 0.2946 0.8757 0.4836 1
O O46 1 0.3030 0.5156 0.8941 1
O O47 1 0.3071 0.7879 0.9062 1
O O48 1 0.3813 0.3976 0.5921 1
O O49 1 0.3863 0.9860 0.2882 1
O O50 1 0.3954 0.3789 0.0894 1
O O51 1 0.3989 0.0271 0.8150 1
O O52 1 0.4017 0.1143 0.1023 1
O O53 1 0.4116 0.2915 0.8063 1
O O54 1 0.4852 0.7907 0.3797 1
O O55 1 0.4854 0.6952 0.6050 1
O O56 1 0.5152 0.3027 0.4005 1
O O57 1 0.5161 0.2109 0.6214 1
O O58 1 0.5873 0.7103 0.1922 1
O O59 1 0.5920 0.8796 0.8953 1
O O60 1 0.6001 0.6221 0.9070 1
O O61 1 0.6056 0.9821 0.1929 1
O O62 1 0.6159 0.0141 0.7116 1
O O63 1 0.6182 0.6078 0.4118 1
O O64 1 0.6959 0.2076 0.0931 1
O O65 1 0.6999 0.4866 0.1012 1
O O66 1 0.7048 0.1176 0.5090 1
O O67 1 0.7098 0.5909 0.6918 1
O O68 1 0.7747 0.4782 0.8694 1
O O69 1 0.7938 0.3046 0.4128 1
O O70 1 0.8028 0.8928 0.5110 1
O O71 1 0.8038 0.9040 0.7889 1
O O72 1 0.8730 0.2792 0.9842 1
O O73 1 0.8803 0.5974 0.4016 1
O O74 1 0.8893 0.7999 0.0082 1
O O75 1 0.8965 0.0900 0.3802 1
O O76 1 0.9004 0.8039 0.2875 1
O O77 1 0.9091 0.0993 0.1235 1
O O78 1 0.9799 0.3779 0.7742 1
O O79 1 0.9836 0.6060 0.6963 1
] | 0.902 | 0.0 | 0.2965 | 0.0 |
MP | Cs2CeN5O17 | data_[Cs8Ce4N20O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2864]
_cell_length_b [9.2143]
_cell_length_c [16.7744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2CeN5O17]
_chemical_formula_sum '[Cs8 Ce4 N20 O68]'
_cell_volume [1690.4138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1850 0.4480 0.9227 1
Ce Ce1 4 0.0000 0.0515 0.2500 1
N N2 8 0.0115 0.1648 0.4497 1
N N3 8 0.2389 0.4822 0.1568 1
N N4 4 0.0000 0.3783 0.2500 1
O O5 8 0.0433 0.1797 0.9944 1
O O6 8 0.0481 0.1658 0.7045 1
O O7 8 0.0537 0.1245 0.1228 1
O O8 8 0.0953 0.3046 0.2854 1
O O9 8 0.1233 0.1863 0.4599 1
O O10 8 0.1336 0.4733 0.1132 1
O O11 8 0.1729 0.0871 0.8631 1
O O12 8 0.2327 0.0602 0.2786 1
O O13 4 0.0000 0.4877 0.7500 1
] | 0.101 | 0.053 | 0.0649 | 0.0569 |
MP | DyTeAs | data_[Dy4Te4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5477]
_cell_length_b [4.0722]
_cell_length_c [9.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyTeAs]
_chemical_formula_sum '[Dy4 Te4 As4]'
_cell_volume [305.8496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2308 0.2500 0.3412 1
Te Te1 4 0.0858 0.2500 0.6481 1
As As2 4 0.0975 0.2500 0.0397 1
] | 0.311 | 0.0 | 0.1485 | 0.0 |
MP | Ba2Ti(SiO4)2 | data_[Ba4Ti2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.6298]
_cell_length_b [8.6298]
_cell_length_c [5.3258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2Ti(SiO4)2]
_chemical_formula_sum '[Ba4 Ti2 Si4 O16]'
_cell_volume [396.6299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1729 0.6729 0.9908 1
Ti Ti1 2 0.0000 0.0000 0.5344 1
Si Si2 4 0.1284 0.3716 0.5096 1
O O3 8 0.0772 0.2074 0.6417 1
O O4 4 0.1273 0.3727 0.2076 1
O O5 2 0.0000 0.0000 0.2145 1
O O6 2 0.0000 0.5000 0.6245 1
] | 3.727 | 0.0 | 0.6005 | 0.0 |
MP | NiH8(IO5)2 | data_[Ni2H16I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3728]
_cell_length_b [6.5779]
_cell_length_c [8.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH8(IO5)2]
_chemical_formula_sum '[Ni2 H16 I4 O20]'
_cell_volume [464.6612]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0090 0.6258 0.8025 1
H H2 4 0.1548 0.0056 0.7626 1
H H3 4 0.2637 0.1101 0.2219 1
H H4 4 0.2729 0.2169 0.0537 1
I I5 4 0.3313 0.6795 0.0267 1
O O6 4 0.0687 0.0921 0.7952 1
O O7 4 0.1113 0.7176 0.9708 1
O O8 4 0.2376 0.0923 0.1054 1
O O9 4 0.3362 0.6192 0.2363 1
O O10 4 0.3378 0.0785 0.4425 1
] | 3.654 | 0.01 | 0.5956 | 0.0152 |
MP | Er10W2O21 | data_[Er40W8O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [15.9066]
_cell_length_b [10.5211]
_cell_length_c [10.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Er10W2O21]
_chemical_formula_sum '[Er40 W8 O84]'
_cell_volume [1774.5523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0805 0.0112 0.6351 1
Er Er1 8 0.0896 0.4790 0.1096 1
Er Er2 8 0.0995 0.2500 0.3422 1
Er Er3 8 0.2281 0.2484 0.6261 1
Er Er4 8 0.2430 0.4861 0.8579 1
W W5 8 0.0860 0.2516 0.8768 1
O O6 8 0.0122 0.3772 0.9450 1
O O7 8 0.0419 0.1207 0.9795 1
O O8 8 0.1335 0.3711 0.7495 1
O O9 8 0.1578 0.1288 0.7850 1
O O10 8 0.1579 0.1147 0.4926 1
O O11 8 0.1709 0.3929 0.4898 1
O O12 8 0.1718 0.3135 0.9836 1
O O13 8 0.1776 0.1203 0.2143 1
O O14 8 0.1788 0.3782 0.2286 1
O O15 4 0.0000 0.1133 0.2500 1
O O16 4 0.0000 0.1879 0.7500 1
O O17 4 0.0000 0.3808 0.2500 1
] | 3.079 | 0.0 | 0.5544 | 0.0 |
MP | Ca19Mg2(PO4)14 | data_[Ca57Mg6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.4409]
_cell_length_b [10.4409]
_cell_length_c [37.4489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca19Mg2(PO4)14]
_chemical_formula_sum '[Ca57 Mg6 P42 O168]'
_cell_volume [3535.4813]
_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 9 0.0456 0.5084 0.1035 1
Ca Ca1 9 0.0559 0.5449 0.6006 1
Ca Ca2 9 0.1772 0.3831 0.8388 1
Ca Ca3 9 0.1907 0.3906 0.7340 1
Ca Ca4 9 0.1908 0.7972 0.2333 1
Ca Ca5 9 0.1932 0.7845 0.3422 1
Ca Ca6 3 0.0000 0.0000 0.3113 1
Mg Mg7 3 0.0000 0.0000 0.4990 1
Mg Mg8 3 0.0000 0.0000 0.9991 1
P P9 9 0.0113 0.4836 0.3018 1
P P10 9 0.0117 0.5263 0.8018 1
P P11 9 0.1582 0.3521 0.5314 1
P P12 9 0.1605 0.8028 0.0314 1
P P13 3 0.0000 0.0000 0.2357 1
P P14 3 0.0000 0.0000 0.7359 1
O O15 9 0.0003 0.2779 0.8878 1
O O16 9 0.0006 0.8619 0.2521 1
O O17 9 0.0018 0.7218 0.3874 1
O O18 9 0.0317 0.2457 0.1150 1
O O19 9 0.0327 0.7880 0.6156 1
O O20 9 0.0473 0.5138 0.3421 1
O O21 9 0.0507 0.5350 0.8419 1
O O22 9 0.0626 0.6858 0.7887 1
O O23 9 0.0631 0.3747 0.2898 1
O O24 9 0.0886 0.1791 0.5347 1
O O25 9 0.0925 0.9074 0.0326 1
O O26 9 0.1051 0.6816 0.5459 1
O O27 9 0.1117 0.4324 0.0453 1
O O28 9 0.1428 0.0008 0.7478 1
O O29 9 0.1490 0.3981 0.4930 1
O O30 9 0.1592 0.7422 0.9929 1
O O31 9 0.1744 0.0773 0.9617 1
O O32 9 0.1749 0.0968 0.4622 1
O O33 3 0.0000 0.0000 0.1951 1
O O34 3 0.0000 0.0000 0.6940 1
] | 5.077 | 0.0 | 0.677 | 0.0 |
MP | SmGa3(BO3)4 | data_[Sm3Ga9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.5719]
_cell_length_b [9.5719]
_cell_length_c [7.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [SmGa3(BO3)4]
_chemical_formula_sum '[Sm3 Ga9 B12 O36]'
_cell_volume [602.1884]
_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
[
Sm Sm0 3 0.0000 0.0000 0.5000 1
Ga Ga1 9 0.0000 0.5500 0.5000 1
B B2 9 0.0000 0.4474 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0249 0.2116 0.6871 1
O O5 9 0.0000 0.5924 0.0000 1
O O6 9 0.0000 0.8547 0.0000 1
] | 4.697 | 0.013 | 0.6575 | 0.0188 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
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 [P-1]
_cell_length_a [5.6600]
_cell_length_b [6.2975]
_cell_length_c [9.2160]
_cell_angle_alpha [76.5269]
_cell_angle_beta [82.5323]
_cell_angle_gamma [76.2310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [309.3029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1123 0.4626 0.7490 1
Li Li1 2 0.3441 0.6307 0.1099 1
Fe Fe2 2 0.2282 0.8296 0.4144 1
Fe Fe3 2 0.3372 0.9279 0.8016 1
P P4 2 0.1886 0.1783 0.0750 1
P P5 2 0.3040 0.3087 0.4472 1
O O6 2 0.0650 0.7089 0.8615 1
O O7 2 0.1199 0.1601 0.4476 1
O O8 2 0.1719 0.1654 0.9104 1
O O9 2 0.2063 0.5398 0.3444 1
O O10 2 0.2789 0.9394 0.1712 1
O O11 2 0.3440 0.3179 0.6075 1
O O12 2 0.3903 0.3123 0.0742 1
O O13 2 0.4342 0.7962 0.6155 1
] | 3.496 | 0.057 | 0.5849 | 0.0602 |
MP | Rb2GeO3 | data_[Rb24Ge12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7504]
_cell_length_b [13.7589]
_cell_length_c [16.9822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2GeO3]
_chemical_formula_sum '[Rb24 Ge12 O36]'
_cell_volume [1506.0246]
_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
[
Rb Rb0 4 0.0196 0.1154 0.9184 1
Rb Rb1 4 0.1129 0.1172 0.3604 1
Rb Rb2 4 0.1132 0.6971 0.8013 1
Rb Rb3 4 0.2728 0.5861 0.0283 1
Rb Rb4 4 0.3462 0.5045 0.2794 1
Rb Rb5 4 0.4235 0.6442 0.4956 1
Ge Ge6 4 0.1699 0.1179 0.1354 1
Ge Ge7 4 0.2706 0.1520 0.6007 1
Ge Ge8 4 0.4679 0.2465 0.7862 1
O O9 4 0.0672 0.5822 0.3525 1
O O10 4 0.0995 0.0613 0.6131 1
O O11 4 0.1153 0.2358 0.0816 1
O O12 4 0.2750 0.7303 0.1572 1
O O13 4 0.2882 0.0414 0.0804 1
O O14 4 0.3021 0.1948 0.8367 1
O O15 4 0.3485 0.1390 0.2393 1
O O16 4 0.3932 0.1337 0.5253 1
O O17 4 0.4762 0.1704 0.6984 1
] | 3.292 | 0.0 | 0.5704 | 0.0 |
MP | SXeO3F2 | data_[S8Xe8O24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.2766]
_cell_length_b [10.4153]
_cell_length_c [10.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SXeO3F2]
_chemical_formula_sum '[S8 Xe8 O24 F16]'
_cell_volume [1129.5206]
_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
[
S S0 8 0.0369 0.2272 0.0148 1
Xe Xe1 8 0.1746 0.0519 0.3328 1
O O2 8 0.0206 0.1387 0.4571 1
O O3 8 0.0390 0.7212 0.3713 1
O O4 8 0.1677 0.1800 0.0114 1
F F5 8 0.0416 0.6414 0.5859 1
F F6 8 0.1895 0.0389 0.7217 1
] | 2.493 | 0.092 | 0.5049 | 0.0871 |
MP | SbH5(Cl3O)2 | data_[Sb4H20Cl24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1674]
_cell_length_b [7.2377]
_cell_length_c [13.5645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbH5(Cl3O)2]
_chemical_formula_sum '[Sb4 H20 Cl24 O8]'
_cell_volume [1090.4763]
_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 0.2500 0.2500 0.5000 1
H H1 8 0.0510 0.2787 0.8992 1
H H2 8 0.0872 0.2182 0.6669 1
H H3 4 0.0000 0.2816 0.7500 1
Cl Cl4 8 0.0370 0.2093 0.4076 1
Cl Cl5 8 0.2191 0.4536 0.0676 1
Cl Cl6 8 0.2458 0.0970 0.6588 1
O O7 8 0.0196 0.2929 0.6695 1
] | 1.781 | 0.0 | 0.4298 | 0.0 |
MP | GaP | data_[Ga6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8860]
_cell_length_b [3.8860]
_cell_length_c [19.2924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GaP]
_chemical_formula_sum '[Ga6 P6]'
_cell_volume [252.3074]
_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
[
Ga Ga0 6 0.0000 0.0000 0.4354 1
P P1 6 0.0000 0.0000 0.0574 1
] | 0.833 | 0.134 | 0.2828 | 0.1159 |
MP | InI2 | data_[In8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.5468]
_cell_length_b [11.3190]
_cell_length_c [11.6051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [InI2]
_chemical_formula_sum '[In8 I16]'
_cell_volume [1122.6927]
_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
[
In In0 4 0.1581 0.2500 0.2500 1
In In1 4 0.2500 0.0000 0.6761 1
I I2 8 0.0081 0.5437 0.3151 1
I I3 8 0.1545 0.6920 0.9532 1
] | 1.889 | 0.0 | 0.4426 | 0.0 |
MP | NaH6C4SN3O5 | data_[Na8H48C32S8N24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5962]
_cell_length_b [10.0166]
_cell_length_c [14.8631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaH6C4SN3O5]
_chemical_formula_sum '[Na8 H48 C32 S8 N24 O40]'
_cell_volume [1953.3149]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.4407 0.2500 1
Na Na1 4 0.0000 0.5000 0.0000 1
H H2 8 0.0074 0.1799 0.8394 1
H H3 8 0.0282 0.0668 0.5906 1
H H4 8 0.0893 0.2873 0.4332 1
H H5 8 0.1695 0.3972 0.4440 1
H H6 8 0.1921 0.1700 0.2803 1
H H7 8 0.2315 0.3943 0.0586 1
C C8 8 0.1217 0.0634 0.9370 1
C C9 8 0.1671 0.2792 0.1529 1
C C10 8 0.1764 0.6461 0.2170 1
C C11 8 0.2216 0.7399 0.3044 1
S S12 8 0.1646 0.0536 0.5282 1
N N13 8 0.0251 0.1017 0.8882 1
N N14 8 0.1563 0.2107 0.8338 1
N N15 8 0.1900 0.1247 0.9094 1
O O16 8 0.0885 0.6016 0.1852 1
O O17 8 0.0954 0.6185 0.9190 1
O O18 8 0.1196 0.2472 0.2050 1
O O19 8 0.1284 0.3425 0.0712 1
O O20 8 0.2375 0.6166 0.1755 1
] | 2.364 | 0.139 | 0.4927 | 0.1192 |
MP | Ag4Hg4S4BrCl3 | data_[Ag4Hg4S4Br1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5388]
_cell_length_b [6.9810]
_cell_length_c [13.2850]
_cell_angle_alpha [89.7305]
_cell_angle_beta [89.9493]
_cell_angle_gamma [89.8887]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag4Hg4S4BrCl3]
_chemical_formula_sum '[Ag4 Hg4 S4 Br1 Cl3]'
_cell_volume [420.9400]
_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
[
Ag Ag0 1 0.0116 0.2111 0.5443 1
Ag Ag1 1 0.0120 0.7901 0.4574 1
Ag Ag2 1 0.9873 0.2917 0.0437 1
Ag Ag3 1 0.9876 0.7052 0.9498 1
Hg Hg4 1 0.4954 0.1287 0.2621 1
Hg Hg5 1 0.4966 0.8717 0.7395 1
Hg Hg6 1 0.5011 0.6275 0.2441 1
Hg Hg7 1 0.5047 0.3706 0.7574 1
S S8 1 0.4891 0.3628 0.1273 1
S S9 1 0.4918 0.6355 0.8728 1
S S10 1 0.5091 0.1376 0.6236 1
S S11 1 0.5093 0.8612 0.3786 1
Br Br12 1 0.0048 0.8742 0.1278 1
Cl Cl13 1 0.0001 0.1332 0.8700 1
Cl Cl14 1 0.9997 0.6278 0.6297 1
Cl Cl15 1 0.9999 0.3710 0.3721 1
] | 1.599 | 0.0 | 0.4069 | 0.0 |
MP | Mg14AlBiO16 | data_[Mg14Al1Bi1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3499]
_cell_length_b [8.5584]
_cell_length_c [9.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14AlBiO16]
_chemical_formula_sum '[Mg14 Al1 Bi1 O16]'
_cell_volume [336.2499]
_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
[
Mg Mg0 4 0.0000 0.2513 0.2456 1
Mg Mg1 2 0.5000 0.0000 0.2408 1
Mg Mg2 2 0.5000 0.2521 0.0000 1
Mg Mg3 2 0.5000 0.2613 0.5000 1
Mg Mg4 2 0.5000 0.5000 0.2483 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Al Al7 1 0.0000 0.0000 0.0000 1
Bi Bi8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2499 0.2509 1
O O10 2 0.0000 0.0000 0.1931 1
O O11 2 0.0000 0.2489 0.0000 1
O O12 2 0.0000 0.2749 0.5000 1
O O13 2 0.0000 0.5000 0.2432 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.116 | 0.237 | 0.0721 | 0.1765 |
MP | Zn2H10N12O5 | data_[Zn4H20N24O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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/c]
_cell_length_a [9.8524]
_cell_length_b [7.1794]
_cell_length_c [15.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Zn2H10N12O5]
_chemical_formula_sum '[Zn4 H20 N24 O10]'
_cell_volume [888.7558]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.4344 0.1867 0.9990 1
H H1 4 0.1383 0.3807 0.8197 1
H H2 4 0.2044 0.4907 0.2026 1
H H3 4 0.3859 0.1581 0.5654 1
H H4 4 0.3888 0.4297 0.8027 1
H H5 4 0.4277 0.2365 0.1871 1
N N6 4 0.1647 0.4658 0.9525 1
N N7 4 0.2117 0.0320 0.1988 1
N N8 4 0.2460 0.0885 0.2752 1
N N9 4 0.2765 0.4838 0.7829 1
N N10 4 0.2932 0.2995 0.0300 1
N N11 4 0.2965 0.4984 0.5408 1
O O12 4 0.1932 0.3238 0.7912 1
O O13 4 0.4138 0.0920 0.5244 1
O O14 2 0.5000 0.3154 0.2500 1
] | 2.115 | 0.509 | 0.4676 | 0.2992 |
MP | Mg2CrWO6 | data_[Mg4Cr2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1926]
_cell_length_b [5.3566]
_cell_length_c [9.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2CrWO6]
_chemical_formula_sum '[Mg4 Cr2 W2 O12]'
_cell_volume [211.9346]
_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
[
Mg Mg0 4 0.2464 0.5461 0.7467 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
W W2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1194 0.6779 0.4387 1
O O4 4 0.2490 0.1812 0.4268 1
O O5 4 0.3762 0.5780 0.2510 1
] | 0.053 | 0.069 | 0.0394 | 0.0698 |
MP | GdTmO3 | data_[Gd4Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9498]
_cell_length_b [8.3335]
_cell_length_c [5.6914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdTmO3]
_chemical_formula_sum '[Gd4 Tm4 O12]'
_cell_volume [282.1955]
_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
[
Gd Gd0 4 0.0531 0.2500 0.9867 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1838 0.5713 0.1801 1
O O3 4 0.0689 0.7500 0.6379 1
] | 3.159 | 0.068 | 0.5605 | 0.069 |
MP | Li3Mn5(CoO6)2 | data_[Li18Mn30Co12O72]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2158]
_cell_length_b [8.9405]
_cell_length_c [29.1513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Mn5(CoO6)2]
_chemical_formula_sum '[Li18 Mn30 Co12 O72]'
_cell_volume [1359.3006]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0007 0.8415 0.2487 1
Li Li1 4 0.1607 0.3253 0.8334 1
Li Li2 4 0.1674 0.6638 0.0856 1
Li Li3 4 0.1698 0.3409 0.5824 1
Li Li4 2 0.0000 0.8199 0.5000 1
Mn Mn5 4 0.0104 0.4929 0.7520 1
Mn Mn6 4 0.1603 0.9976 0.0849 1
Mn Mn7 4 0.1610 0.9928 0.5814 1
Mn Mn8 4 0.1656 0.3344 0.3332 1
Mn Mn9 4 0.1656 0.6788 0.3333 1
Mn Mn10 4 0.1719 0.6633 0.8336 1
Mn Mn11 2 0.0000 0.1610 0.5000 1
Mn Mn12 2 0.0000 0.1747 0.0000 1
Mn Mn13 2 0.0000 0.8356 0.0000 1
Co Co14 4 0.1652 0.0092 0.3333 1
Co Co15 4 0.1674 0.9885 0.8336 1
Co Co16 2 0.0000 0.4925 0.5000 1
Co Co17 2 0.0000 0.5016 0.0000 1
O O18 4 0.0015 0.1393 0.1302 1
O O19 4 0.0126 0.8307 0.8680 1
O O20 4 0.0161 0.8524 0.3755 1
O O21 4 0.0206 0.1778 0.6315 1
O O22 4 0.0345 0.5160 0.8751 1
O O23 4 0.0414 0.4941 0.3740 1
O O24 4 0.1326 0.0021 0.4598 1
O O25 4 0.1333 0.3350 0.4642 1
O O26 4 0.1399 0.6395 0.2034 1
O O27 4 0.1401 0.0108 0.9577 1
O O28 4 0.1488 0.6777 0.7018 1
O O29 4 0.1846 0.6658 0.9640 1
O O30 4 0.1859 0.3521 0.7087 1
O O31 4 0.1875 0.6420 0.4633 1
O O32 4 0.1936 0.3341 0.2020 1
O O33 4 0.1961 0.0020 0.2066 1
O O34 4 0.1990 0.3414 0.9604 1
O O35 4 0.2103 0.9935 0.7075 1
] | 0.064 | 0.102 | 0.0457 | 0.0943 |
MP | BaBr2 | data_[Ba4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4088]
_cell_length_b [5.0704]
_cell_length_c [10.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBr2]
_chemical_formula_sum '[Ba4 Br8]'
_cell_volume [430.3623]
_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 0.2461 0.2500 0.1125 1
Br Br1 4 0.0227 0.2500 0.8346 1
Br Br2 4 0.1416 0.2500 0.4261 1
] | 4.373 | 0.0 | 0.6398 | 0.0 |
MP | K2Mg3Zn2(Si2O5)6 | data_[K8Mg12Zn8Si48O120]
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
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.9544]
_cell_length_b [10.3655]
_cell_length_c [14.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2Mg3Zn2(Si2O5)6]
_chemical_formula_sum '[K8 Mg12 Zn8 Si48 O120]'
_cell_volume [2673.0699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1667 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.0000 1
K K2 2 0.0000 0.0001 0.5000 1
Mg Mg3 4 0.1665 0.4998 0.5044 1
Mg Mg4 4 0.1667 0.5000 0.9959 1
Mg Mg5 4 0.2499 0.7501 0.5000 1
Zn Zn6 4 0.2497 0.2497 1.0000 1
Zn Zn7 2 0.0000 0.5006 0.5000 1
Zn Zn8 2 0.0000 0.5006 0.0000 1
Si Si9 4 0.0548 0.2905 0.1378 1
Si Si10 4 0.0549 0.2903 0.3622 1
Si Si11 4 0.0557 0.7067 0.8613 1
Si Si12 4 0.0558 0.7069 0.6387 1
Si Si13 4 0.1178 0.7719 0.3621 1
Si Si14 4 0.1178 0.7725 0.1378 1
Si Si15 4 0.1188 0.2310 0.6386 1
Si Si16 4 0.1188 0.2302 0.8613 1
Si Si17 4 0.1727 0.9370 0.8622 1
Si Si18 4 0.1730 0.9375 0.6378 1
Si Si19 4 0.1745 0.0631 0.1386 1
Si Si20 4 0.1749 0.0626 0.3614 1
O O21 4 0.0292 0.7554 0.3870 1
O O22 4 0.0293 0.7552 0.1129 1
O O23 4 0.0298 0.2444 0.6125 1
O O24 4 0.0300 0.2447 0.8876 1
O O25 4 0.0616 0.6799 0.7501 1
O O26 4 0.0622 0.3195 0.2499 1
O O27 4 0.0773 0.5822 0.5777 1
O O28 4 0.0773 0.5820 0.9223 1
O O29 4 0.0781 0.4185 0.0806 1
O O30 4 0.0781 0.4184 0.4193 1
O O31 4 0.1073 0.8327 0.8876 1
O O32 4 0.1077 0.1664 0.1129 1
O O33 4 0.1078 0.8324 0.6122 1
O O34 4 0.1082 0.1666 0.3872 1
O O35 4 0.1286 0.7469 0.2499 1
O O36 4 0.1292 0.2525 0.7502 1
O O37 4 0.1370 0.0784 0.8871 1
O O38 4 0.1373 0.9226 0.1123 1
O O39 4 0.1374 0.0789 0.6128 1
O O40 4 0.1376 0.9221 0.3878 1
O O41 4 0.1702 0.6736 0.0806 1
O O42 4 0.1703 0.3250 0.9224 1
O O43 4 0.1705 0.6747 0.4197 1
O O44 4 0.1706 0.3239 0.5772 1
O O45 4 0.1908 0.0675 0.2499 1
O O46 4 0.1908 0.9337 0.7501 1
O O47 4 0.2473 0.0939 0.4228 1
O O48 4 0.2476 0.0930 0.0777 1
O O49 4 0.2479 0.9068 0.5803 1
O O50 4 0.2483 0.9079 0.9194 1
] | 4.389 | 0.0 | 0.6407 | 0.0 |
MP | Li3ThF7 | data_[Li12Th4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [6.9462]
_cell_length_b [6.9462]
_cell_length_c [12.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Li3ThF7]
_chemical_formula_sum '[Li12 Th4 F28]'
_cell_volume [591.7621]
_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 0.1250 0.2500 1
Li Li1 4 0.0000 0.0000 0.0000 1
Th Th2 4 0.0000 0.5000 0.3592 1
F F3 16 0.0925 0.2049 0.4130 1
F F4 8 0.1600 0.1600 0.7500 1
F F5 4 0.0000 0.5000 0.1843 1
] | 5.682 | 0.209 | 0.7053 | 0.1611 |
MP | Dy2MgSe4 | data_[Dy16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.2304]
_cell_length_b [7.9008]
_cell_length_c [13.4531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Dy2MgSe4]
_chemical_formula_sum '[Dy16 Mg8 Se32]'
_cell_volume [1406.2666]
_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
[
Dy Dy0 4 0.1078 0.8821 0.3140 1
Dy Dy1 4 0.1278 0.3807 0.6737 1
Dy Dy2 4 0.1330 0.6281 0.0095 1
Dy Dy3 4 0.1331 0.1286 0.0089 1
Mg Mg4 4 0.1107 0.3812 0.3096 1
Mg Mg5 4 0.1265 0.8778 0.6789 1
Se Se6 4 0.0129 0.8771 0.1222 1
Se Se7 4 0.0211 0.3726 0.1313 1
Se Se8 4 0.0347 0.3766 0.8700 1
Se Se9 4 0.0419 0.8721 0.8637 1
Se Se10 4 0.2117 0.8791 0.4968 1
Se Se11 4 0.2122 0.3793 0.4812 1
Se Se12 4 0.2301 0.6310 0.2214 1
Se Se13 4 0.2315 0.1271 0.2219 1
] | 1.111 | 0.023 | 0.3344 | 0.0295 |
MP | Pr2MgS4 | data_[Pr8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4005]
_cell_length_b [8.4005]
_cell_length_c [8.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pr2MgS4]
_chemical_formula_sum '[Pr8 Mg4 S16]'
_cell_volume [626.2090]
_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 8 0.1317 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0690 0.1991 0.3073 1
] | 2.046 | 0.087 | 0.4602 | 0.0835 |
MP | RbTe | data_[Rb6Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.1187]
_cell_length_b [10.1187]
_cell_length_c [6.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [RbTe]
_chemical_formula_sum '[Rb6 Te6]'
_cell_volume [590.1361]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.3202 0.5000 1
Rb Rb1 3 0.0000 0.6540 0.0000 1
Te Te2 4 0.3333 0.6667 0.2868 1
Te Te3 2 0.0000 0.0000 0.2122 1
] | 0.437 | 0.0 | 0.1875 | 0.0 |
MP | Zn2H24C12Br7O6 | data_[Zn4H48C24Br14O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6967]
_cell_length_b [10.6997]
_cell_length_c [16.3487]
_cell_angle_alpha [98.2862]
_cell_angle_beta [103.6876]
_cell_angle_gamma [99.3264]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2H24C12Br7O6]
_chemical_formula_sum '[Zn4 H48 C24 Br14 O12]'
_cell_volume [1431.8813]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.2467 0.2407 0.7921 1
Zn Zn1 2 0.4287 0.9217 0.7253 1
H H2 2 0.0307 0.7837 0.6466 1
H H3 2 0.0360 0.6950 0.5453 1
H H4 2 0.0914 0.9099 0.5021 1
H H5 2 0.0953 0.9897 0.6080 1
H H6 2 0.1099 0.5773 0.6707 1
H H7 2 0.1388 0.8799 0.0391 1
H H8 2 0.1674 0.9671 0.1455 1
H H9 2 0.1793 0.7247 0.1659 1
H H10 2 0.1851 0.6912 0.0572 1
H H11 2 0.2349 0.1064 0.0402 1
H H12 2 0.2629 0.1352 0.5443 1
H H13 2 0.2673 0.6070 0.6171 1
H H14 2 0.3164 0.5474 0.1423 1
H H15 2 0.3288 0.5728 0.7954 1
H H16 2 0.3421 0.8330 0.3012 1
H H17 2 0.3708 0.6021 0.2872 1
H H18 2 0.3757 0.0144 0.5219 1
H H19 2 0.3904 0.0200 0.0281 1
H H20 2 0.3975 0.7733 0.9044 1
H H21 2 0.4175 0.3475 0.6613 1
H H22 2 0.4263 0.2961 0.0892 1
H H23 2 0.4306 0.7960 0.4027 1
H H24 2 0.4420 0.6334 0.0877 1
H H25 2 0.4934 0.6321 0.7520 1
C C26 2 0.1092 0.7441 0.6100 1
C C27 2 0.1678 0.9494 0.5678 1
C C28 2 0.1960 0.6524 0.6559 1
C C29 2 0.2303 0.9368 0.0971 1
C C30 2 0.2613 0.7298 0.1234 1
C C31 2 0.3082 0.0518 0.5658 1
C C32 2 0.3209 0.0521 0.0726 1
C C33 2 0.3826 0.6432 0.1398 1
C C34 2 0.4042 0.6593 0.7855 1
C C35 2 0.4494 0.8060 0.3395 1
C C36 2 0.4781 0.6792 0.2976 1
C C37 2 0.4871 0.7492 0.8702 1
Br Br38 2 0.0364 0.5626 0.8641 1
Br Br39 2 0.0629 0.2729 0.6688 1
Br Br40 2 0.1222 0.2917 0.1975 1
Br Br41 2 0.2254 0.3680 0.9239 1
Br Br42 2 0.2535 0.0171 0.8080 1
Br Br43 2 0.3480 0.1264 0.3321 1
Br Br44 2 0.4556 0.3941 0.4538 1
O O45 2 0.2326 0.8472 0.6031 1
O O46 2 0.3023 0.7292 0.7349 1
O O47 2 0.3418 0.8592 0.1293 1
O O48 2 0.4139 0.0912 0.6515 1
O O49 2 0.4278 0.1359 0.1482 1
O O50 2 0.4843 0.3135 0.7834 1
] | 2.282 | 0.284 | 0.4847 | 0.2009 |
MP | CrO | data_[Cr8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [5.7570]
_cell_length_b [5.7570]
_cell_length_c [5.8164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [CrO]
_chemical_formula_sum '[Cr8 O8]'
_cell_volume [192.7725]
_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
[
Cr Cr0 4 0.2474 0.4588 0.0000 1
Cr Cr1 2 0.0000 0.0000 0.2500 1
Cr Cr2 2 0.0000 0.5000 0.5000 1
O O3 8 0.1906 0.6935 0.2641 1
] | 0.341 | 0.163 | 0.1583 | 0.1342 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2781]
_cell_length_b [14.1900]
_cell_length_c [17.3165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1296.9469]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0000 0.0711 0.6576 1
Si Si1 8 0.0000 0.2576 0.5537 1
Si Si2 8 0.0000 0.4712 0.5907 1
O O3 16 0.2498 0.0125 0.6324 1
O O4 8 0.0000 0.1739 0.6171 1
O O5 8 0.0000 0.3573 0.5997 1
O O6 8 0.2500 0.2500 0.0000 1
O O7 4 0.0000 0.0861 0.7500 1
O O8 4 0.0000 0.5000 0.0000 1
] | 5.485 | 0.017 | 0.6964 | 0.0232 |
MP | Li2Mn2OF6 | data_[Li4Mn4O2F12]
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
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 [5.7270]
_cell_length_b [7.0341]
_cell_length_c [7.4227]
_cell_angle_alpha [62.7977]
_cell_angle_beta [71.1348]
_cell_angle_gamma [78.8242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn2OF6]
_chemical_formula_sum '[Li4 Mn4 O2 F12]'
_cell_volume [251.2834]
_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 0.2103 0.8698 0.9193 1
Li Li1 2 0.3104 0.3940 0.2121 1
Mn Mn2 2 0.2222 0.8620 0.4084 1
Mn Mn3 2 0.3413 0.4167 0.7219 1
O O4 2 0.4988 0.6807 0.5006 1
F F5 2 0.0270 0.6192 0.6131 1
F F6 2 0.0711 0.9755 0.6614 1
F F7 2 0.1591 0.1706 0.9062 1
F F8 2 0.2894 0.5379 0.9208 1
F F9 2 0.3155 0.7178 0.1918 1
F F10 2 0.4194 0.1015 0.2442 1
] | 1.631 | 0.022 | 0.4111 | 0.0285 |
MP | Ba3Si6(NO6)2 | data_[Ba3Si6N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.5957]
_cell_length_b [7.5957]
_cell_length_c [6.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ba3Si6(NO6)2]
_chemical_formula_sum '[Ba3 Si6 N2 O12]'
_cell_volume [329.5626]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.1017 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Si Si2 6 0.1714 0.4076 0.6096 1
N N3 2 0.3333 0.6667 0.5627 1
O O4 6 0.0147 0.3185 0.4114 1
O O5 6 0.0638 0.3617 0.8276 1
] | 4.609 | 0.0 | 0.6528 | 0.0 |
MP | Ta2Mn3O8 | data_[Ta16Mn24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.4122]
_cell_length_b [11.4122]
_cell_length_c [9.9476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ta2Mn3O8]
_chemical_formula_sum '[Ta16 Mn24 O64]'
_cell_volume [1295.5600]
_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
[
Ta Ta0 16 0.0761 0.1960 0.7545 1
Mn Mn1 16 0.1129 0.2046 0.2198 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Mn Mn3 4 0.0000 0.0000 0.5000 1
O O4 16 0.0381 0.3529 0.6435 1
O O5 16 0.0522 0.3709 0.0924 1
O O6 16 0.0624 0.3037 0.3795 1
O O7 16 0.1746 0.2913 0.8705 1
] | 2.353 | 0.03 | 0.4917 | 0.0364 |
MP | NaV13O18 | data_[Na3V39O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1682]
_cell_length_b [13.1682]
_cell_length_c [7.5209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaV13O18]
_chemical_formula_sum '[Na3 V39 O54]'
_cell_volume [1129.4091]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
V V1 18 0.0421 0.2734 0.8403 1
V V2 18 0.0696 0.5631 0.1626 1
V V3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0223 0.1510 0.6424 1
O O5 18 0.0387 0.2938 0.3453 1
O O6 18 0.0573 0.5564 0.6763 1
] | 0.69 | 0.062 | 0.252 | 0.0643 |
MP | AlSBr3 | data_[Al2S2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.9348]
_cell_length_b [7.9348]
_cell_length_c [6.9680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [AlSBr3]
_chemical_formula_sum '[Al2 S2 Br6]'
_cell_volume [379.9353]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.8306 1
S S1 2 0.3333 0.6667 0.1596 1
Br Br2 6 0.1713 0.3427 0.7479 1
] | 0.148 | 0.361 | 0.0866 | 0.2375 |
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