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 | La2(SiIr)3 | data_[La2Si3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.1947]
_cell_length_b [6.1947]
_cell_length_c [19.4960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La2(SiIr)3]
_chemical_formula_sum '[La2 Si3 Ir3]'
_cell_volume [748.1336]
_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
[
La La0 2 0.5000 0.5000 0.2319 1
Si Si1 2 0.5000 0.5000 0.3837 1
Si Si2 1 0.5000 0.5000 0.0000 1
Ir Ir3 2 0.5000 0.5000 0.1179 1
Ir Ir4 1 0.5000 0.5000 0.5000 1
] | 0.091 | 2.907 | 0.0599 | 0.78 |
MP | LaH16C2N11O17 | data_[La4H64C8N44O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [11.1563]
_cell_length_b [9.1929]
_cell_length_c [20.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LaH16C2N11O17]
_chemical_formula_sum '[La4 H64 C8 N44 O68]'
_cell_volume [2137.0945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.3614 0.7500 1
H H1 8 0.1216 0.1618 0.0196 1
H H2 8 0.1317 0.3372 0.4980 1
H H3 8 0.1451 0.4178 0.4231 1
H H4 8 0.1484 0.0607 0.9184 1
H H5 8 0.2121 0.1077 0.0866 1
H H6 8 0.2136 0.0676 0.2225 1
H H7 8 0.2301 0.2379 0.2177 1
H H8 8 0.2487 0.4183 0.5876 1
C C9 8 0.2406 0.0019 0.5030 1
N N10 8 0.0251 0.2539 0.6048 1
N N11 8 0.0328 0.3723 0.1601 1
N N12 8 0.1756 0.4086 0.4703 1
N N13 8 0.1898 0.0982 0.0388 1
N N14 8 0.2062 0.0127 0.4404 1
N N15 4 0.0000 0.0188 0.7500 1
O O16 8 0.0288 0.2208 0.5466 1
O O17 8 0.0442 0.2757 0.1199 1
O O18 8 0.0629 0.4519 0.3418 1
O O19 8 0.0667 0.2221 0.8652 1
O O20 8 0.0935 0.0921 0.7372 1
O O21 8 0.1116 0.3201 0.6356 1
O O22 8 0.1137 0.4008 0.2050 1
O O23 8 0.2261 0.3549 0.7802 1
O O24 4 0.0000 0.1154 0.2500 1
] | 3.556 | 0.271 | 0.589 | 0.1943 |
MP | Ca3B5W8Cl2O13 | data_[Ca6B10W16Cl4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.6634]
_cell_length_b [9.0332]
_cell_length_c [16.3166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ca3B5W8Cl2O13]
_chemical_formula_sum '[Ca6 B10 W16 Cl4 O26]'
_cell_volume [1144.2818]
_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 2 0.0638 0.1270 0.5108 1
Ca Ca1 2 0.2652 0.0438 0.9017 1
Ca Ca2 2 0.7792 0.0411 0.2689 1
B B3 2 0.0157 0.0200 0.6650 1
B B4 2 0.3409 0.0347 0.2159 1
B B5 2 0.4367 0.0411 0.0872 1
B B6 2 0.5915 0.0168 0.3761 1
B B7 2 0.6923 0.0026 0.5513 1
W W8 2 0.0038 0.4954 0.5628 1
W W9 2 0.0315 0.3260 0.7478 1
W W10 2 0.1737 0.3431 0.3163 1
W W11 2 0.2824 0.3864 0.9964 1
W W12 2 0.7067 0.3723 0.3889 1
W W13 2 0.8150 0.3958 0.1943 1
W W14 2 0.8777 0.2278 0.9150 1
W W15 2 0.9768 0.4963 0.8797 1
Cl Cl16 2 0.4032 0.4361 0.2733 1
Cl Cl17 2 0.5661 0.4675 0.5833 1
O O18 2 0.0019 0.0520 0.9062 1
O O19 2 0.0160 0.0874 0.7393 1
O O20 2 0.1651 0.0137 0.1554 1
O O21 2 0.3265 0.0734 0.5354 1
O O22 2 0.3927 0.1876 0.0367 1
O O23 2 0.3962 0.0323 0.3086 1
O O24 2 0.4546 0.0611 0.1819 1
O O25 2 0.5775 0.0020 0.4618 1
O O26 2 0.6322 0.0124 0.1145 1
O O27 2 0.6548 0.1224 0.8523 1
O O28 2 0.6949 0.1416 0.3744 1
O O29 2 0.8716 0.0114 0.5783 1
O O30 2 0.9738 0.2142 0.2374 1
] | 0.595 | 1.05 | 0.2295 | 0.4671 |
MP | Sb2H4AuF16 | data_[Sb2H4Au1F16]
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
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5831]
_cell_length_b [5.9712]
_cell_length_c [9.4116]
_cell_angle_alpha [89.3530]
_cell_angle_beta [86.0094]
_cell_angle_gamma [87.5774]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2H4AuF16]
_chemical_formula_sum '[Sb2 H4 Au1 F16]'
_cell_volume [312.7131]
_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
[
Sb Sb0 2 0.4271 0.2911 0.7383 1
H H1 2 0.0849 0.2444 0.4543 1
H H2 2 0.1059 0.2150 0.2433 1
Au Au3 1 0.0000 0.0000 0.0000 1
F F4 2 0.0132 0.7593 0.6278 1
F F5 2 0.1758 0.2643 0.6070 1
F F6 2 0.1883 0.1957 0.1424 1
F F7 2 0.1999 0.4558 0.8621 1
F F8 2 0.2945 0.0143 0.8347 1
F F9 2 0.3419 0.7127 0.1206 1
F F10 2 0.3688 0.9064 0.3759 1
F F11 2 0.4523 0.4459 0.3504 1
] | 0.894 | 0.0 | 0.2949 | 0.0 |
MP | Ho2Ge2O7 | data_[Ho4Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9950]
_cell_length_b [9.1752]
_cell_length_c [5.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2Ge2O7]
_chemical_formula_sum '[Ho4 Ge4 O14]'
_cell_volume [315.4797]
_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
[
Ho Ho0 4 0.0000 0.3064 0.5000 1
Ge Ge1 4 0.2309 0.0000 0.9093 1
O O2 8 0.2399 0.1594 0.7126 1
O O3 4 0.0975 0.5000 0.7768 1
O O4 2 0.0000 0.0000 0.0000 1
] | 3.846 | 0.036 | 0.6081 | 0.042 |
MP | H12C71F4 | data_[H24C142F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4234]
_cell_length_b [10.4691]
_cell_length_c [19.2792]
_cell_angle_alpha [105.2027]
_cell_angle_beta [99.5247]
_cell_angle_gamma [93.1422]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C71F4]
_chemical_formula_sum '[H24 C142 F8]'
_cell_volume [1991.5072]
_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
[
H H0 2 0.1140 0.0153 0.5343 1
H H1 2 0.1624 0.9592 0.4481 1
H H2 2 0.2052 0.1272 0.5017 1
H H3 2 0.3137 0.8015 0.4564 1
H H4 2 0.3203 0.9052 0.2733 1
H H5 2 0.3540 0.1605 0.6326 1
H H6 2 0.3590 0.1192 0.3648 1
H H7 2 0.3646 0.2903 0.4960 1
H H8 2 0.4218 0.7764 0.2819 1
H H9 2 0.4689 0.8984 0.2400 1
H H10 2 0.4763 0.6524 0.4510 1
H H11 2 0.4790 0.3773 0.4620 1
C C12 2 0.0005 0.6563 0.9452 1
C C13 2 0.0049 0.3549 0.6269 1
C C14 2 0.0150 0.3059 0.3936 1
C C15 2 0.0233 0.4589 0.5914 1
C C16 2 0.0288 0.1327 0.0852 1
C C17 2 0.0313 0.4331 0.8874 1
C C18 2 0.0348 0.1076 0.2948 1
C C19 2 0.0396 0.7912 0.9590 1
C C20 2 0.0457 0.2961 0.7644 1
C C21 2 0.0463 0.9837 0.8305 1
C C22 2 0.0640 0.4440 0.4058 1
C C23 2 0.0667 0.9559 0.8984 1
C C24 2 0.0709 0.0746 0.2232 1
C C25 2 0.0774 0.6768 0.2655 1
C C26 2 0.0934 0.2235 0.3479 1
C C27 2 0.0938 0.5539 0.9437 1
C C28 2 0.0971 0.5379 0.1443 1
C C29 2 0.0986 0.3434 0.8423 1
C C30 2 0.0991 0.6480 0.3357 1
C C31 2 0.1047 0.9302 0.7149 1
C C32 2 0.1157 0.4022 0.1086 1
C C33 2 0.1193 0.7303 0.6158 1
C C34 2 0.1329 0.3282 0.6586 1
C C35 2 0.1419 0.1885 0.1369 1
C C36 2 0.1519 0.5931 0.2183 1
C C37 2 0.1526 0.2981 0.7254 1
C C38 2 0.1544 0.9865 0.7925 1
C C39 2 0.1630 0.4963 0.6015 1
C C40 2 0.1637 0.1588 0.2071 1
C C41 2 0.1723 0.4470 0.3672 1
C C42 2 0.1785 0.8481 0.9803 1
C C43 2 0.1803 0.8501 0.6711 1
C C44 2 0.1876 0.3264 0.1483 1
C C45 2 0.1895 0.5469 0.3324 1
C C46 2 0.1901 0.3108 0.3313 1
C C47 2 0.1938 0.0235 0.5042 1
C C48 2 0.1954 0.9369 0.9329 1
C C49 2 0.2101 0.6295 0.6136 1
C C50 2 0.2231 0.5138 0.2601 1
C C51 2 0.2246 0.2791 0.2621 1
C C52 2 0.2277 0.5905 0.9601 1
C C53 2 0.2307 0.4157 0.6435 1
C C54 2 0.2396 0.3457 0.8495 1
C C55 2 0.2404 0.3825 0.2256 1
C C56 2 0.2723 0.3459 0.7790 1
C C57 2 0.2729 0.8388 0.0448 1
C C58 2 0.2777 0.9603 0.8241 1
C C59 2 0.2843 0.7324 0.9785 1
C C60 2 0.2982 0.9343 0.8951 1
C C61 2 0.3081 0.8230 0.7036 1
C C62 2 0.3189 0.9846 0.5410 1
C C63 2 0.3251 0.5131 0.9275 1
C C64 2 0.3263 0.6864 0.6681 1
C C65 2 0.3335 0.3696 0.9181 1
C C66 2 0.3418 0.4707 0.6971 1
C C67 2 0.3553 0.8763 0.7785 1
C C68 2 0.3629 0.4383 0.7671 1
C C69 2 0.3667 0.8645 0.5090 1
C C70 2 0.3778 0.7336 0.9285 1
C C71 2 0.3890 0.8312 0.8928 1
C C72 2 0.3897 0.0661 0.6074 1
C C73 2 0.3903 0.6086 0.7093 1
C C74 2 0.3975 0.5970 0.8947 1
C C75 2 0.4221 0.8829 0.2848 1
C C76 2 0.4225 0.7957 0.8208 1
C C77 2 0.4236 0.5600 0.8233 1
C C78 2 0.4390 0.6635 0.7869 1
C C79 2 0.4496 0.0905 0.3912 1
C C80 2 0.4689 0.3040 0.4931 1
C C81 2 0.4821 0.8257 0.5422 1
C C82 2 0.4945 0.9697 0.3576 1
F F83 2 0.2253 0.8033 0.0997 1
F F84 2 0.2918 0.3198 0.9708 1
F F85 2 0.3733 0.9371 0.0746 1
F F86 2 0.4550 0.3277 0.9105 1
] | 1.179 | 0.328 | 0.3457 | 0.2222 |
MP | NaSi2O5 | data_[Na8Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.3597]
_cell_length_b [10.3597]
_cell_length_c [9.4084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaSi2O5]
_chemical_formula_sum '[Na8 Si16 O40]'
_cell_volume [1009.7310]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0967 0.1418 0.1317 1
Si Si1 8 0.1239 0.3103 0.7772 1
Si Si2 8 0.1452 0.8532 0.4992 1
O O3 8 0.0011 0.1634 0.4357 1
O O4 8 0.0287 0.6429 0.8067 1
O O5 8 0.0740 0.1756 0.8698 1
O O6 8 0.1659 0.7624 0.6353 1
O O7 8 0.1813 0.2451 0.6262 1
] | 0.423 | 0.181 | 0.1834 | 0.145 |
MP | GaAgTeSe | data_[Ga4Ag4Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [6.2036]
_cell_length_b [6.2929]
_cell_length_c [11.7306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [GaAgTeSe]
_chemical_formula_sum '[Ga4 Ag4 Te4 Se4]'
_cell_volume [457.9474]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.2500 0.1158 1
Ag Ag1 4 0.0000 0.2500 0.6203 1
Te Te2 4 0.2320 0.5000 0.2500 1
Se Se3 4 0.2500 0.0306 0.0000 1
] | 0.246 | 0.014 | 0.1257 | 0.0199 |
MP | Zn2Ge3O8 | data_[Zn8Ge12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.3460]
_cell_length_b [8.3460]
_cell_length_c [8.3460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Zn2Ge3O8]
_chemical_formula_sum '[Zn8 Ge12 O32]'
_cell_volume [581.3441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0017 0.0017 0.0017 1
Ge Ge1 12 0.1207 0.6250 0.1293 1
O O2 24 0.0985 0.1396 0.3956 1
O O3 8 0.1117 0.6117 0.8883 1
] | 2.339 | 0.039 | 0.4903 | 0.0447 |
MP | Gd3NbO7 | data_[Gd6Nb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4671]
_cell_length_b [6.5583]
_cell_length_c [7.7002]
_cell_angle_alpha [73.1959]
_cell_angle_beta [89.6933]
_cell_angle_gamma [82.6080]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd3NbO7]
_chemical_formula_sum '[Gd6 Nb2 O14]'
_cell_volume [309.8733]
_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
[
Gd Gd0 2 0.2612 0.4623 0.8841 1
Gd Gd1 2 0.2626 0.4621 0.3899 1
Gd Gd2 2 0.4543 0.9940 0.2507 1
Nb Nb3 1 0.0000 0.0000 0.0000 1
Nb Nb4 1 0.0000 0.0000 0.5000 1
O O5 2 0.0700 0.6706 0.6109 1
O O6 2 0.0759 0.6820 0.0437 1
O O7 2 0.0898 0.9440 0.2649 1
O O8 2 0.2896 0.0667 0.5176 1
O O9 2 0.2908 0.0719 0.9504 1
O O10 2 0.4402 0.3519 0.1656 1
O O11 2 0.4548 0.3622 0.6569 1
] | 2.476 | 0.002 | 0.5033 | 0.0042 |
MP | Sr6CaMn4O13 | data_[Sr12Ca2Mn8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9022]
_cell_length_b [9.9117]
_cell_length_c [10.1978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr6CaMn4O13]
_chemical_formula_sum '[Sr12 Ca2 Mn8 O26]'
_cell_volume [695.9334]
_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 0.0068 0.6753 0.7130 1
Sr Sr1 2 0.1622 0.5127 0.0892 1
Sr Sr2 2 0.1636 0.9893 0.5902 1
Sr Sr3 2 0.3359 0.6415 0.4457 1
Sr Sr4 2 0.3368 0.8597 0.9492 1
Sr Sr5 2 0.4991 0.9994 0.2502 1
Ca Ca6 2 0.0062 0.8225 0.2107 1
Mn Mn7 2 0.2249 0.1752 0.0290 1
Mn Mn8 2 0.2257 0.3226 0.5329 1
Mn Mn9 2 0.4256 0.3345 0.3273 1
Mn Mn10 2 0.4274 0.1683 0.8259 1
O O11 2 0.0079 0.7278 0.4437 1
O O12 2 0.0084 0.7716 0.9510 1
O O13 2 0.1480 0.0231 0.1289 1
O O14 2 0.1480 0.4675 0.6374 1
O O15 2 0.1575 0.0971 0.8296 1
O O16 2 0.1592 0.4087 0.3329 1
O O17 2 0.3212 0.3285 0.9160 1
O O18 2 0.3248 0.1721 0.4194 1
O O19 2 0.3283 0.7482 0.2065 1
O O20 2 0.3371 0.7526 0.7075 1
O O21 2 0.4927 0.1069 0.0244 1
O O22 2 0.4928 0.3941 0.5255 1
O O23 2 0.4990 0.0008 0.7500 1
] | 1.35 | 0.032 | 0.3722 | 0.0383 |
MP | PH18PtC6S3ClF6 | data_[P4H72Pt4C24S12Cl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8210]
_cell_length_b [25.1128]
_cell_length_c [8.7471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH18PtC6S3ClF6]
_chemical_formula_sum '[P4 H72 Pt4 C24 S12 Cl4 F24]'
_cell_volume [1881.2403]
_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 0.0243 0.1621 0.5143 1
H H1 4 0.0510 0.5362 0.3246 1
H H2 4 0.0727 0.0347 0.8059 1
H H3 4 0.1435 0.6839 0.3926 1
H H4 4 0.1541 0.0028 0.9910 1
H H5 4 0.1562 0.6910 0.6001 1
H H6 4 0.1622 0.1950 0.0273 1
H H7 4 0.1637 0.5444 0.0581 1
H H8 4 0.1740 0.0277 0.5647 1
H H9 4 0.1779 0.1373 0.9114 1
H H10 4 0.1883 0.1301 0.1196 1
H H11 4 0.3205 0.6328 0.8138 1
H H12 4 0.3216 0.7070 0.5227 1
H H13 4 0.3408 0.5106 0.0462 1
H H14 4 0.3762 0.2346 0.2374 1
H H15 4 0.4135 0.1720 0.3397 1
H H16 4 0.4261 0.7089 0.2020 1
H H17 4 0.4411 0.5781 0.7816 1
H H18 4 0.4973 0.6452 0.7500 1
Pt Pt19 4 0.4395 0.5877 0.3821 1
C C20 4 0.1272 0.5018 0.3631 1
C C21 4 0.2155 0.1555 0.0278 1
C C22 4 0.2201 0.6808 0.5107 1
C C23 4 0.2383 0.5098 0.0962 1
C C24 4 0.3986 0.6180 0.7424 1
C C25 4 0.4501 0.1988 0.2566 1
S S26 4 0.2800 0.6121 0.5434 1
S S27 4 0.3103 0.5075 0.3076 1
S S28 4 0.4228 0.1669 0.0667 1
Cl Cl29 4 0.3945 0.0568 0.2712 1
F F30 4 0.0226 0.1157 0.3810 1
F F31 4 0.0243 0.2075 0.6479 1
F F32 4 0.0243 0.6164 0.8692 1
F F33 4 0.0724 0.2066 0.3984 1
F F34 4 0.1621 0.6736 0.0632 1
F F35 4 0.2097 0.1497 0.5927 1
] | 3.209 | 0.003 | 0.5643 | 0.0058 |
MP | HI3O8 | data_[H4I12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [7.7360]
_cell_length_b [7.9762]
_cell_length_c [13.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HI3O8]
_chemical_formula_sum '[H4 I12 O32]'
_cell_volume [715.2269]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0463 0.5461 0.1376 1
I I1 4 0.0575 0.0490 0.8132 1
I I2 4 0.3341 0.7273 0.5953 1
I I3 4 0.4539 0.2418 0.6043 1
O O4 4 0.0565 0.0442 0.3391 1
O O5 4 0.0731 0.6502 0.3819 1
O O6 4 0.1939 0.1784 0.0089 1
O O7 4 0.1963 0.6168 0.7216 1
O O8 4 0.2143 0.5742 0.0859 1
O O9 4 0.4174 0.5554 0.3635 1
O O10 4 0.4303 0.2495 0.7417 1
O O11 4 0.4936 0.1995 0.4490 1
] | 2.513 | 0.008 | 0.5068 | 0.0128 |
MP | CeN3O13 | data_[Ce8N24O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbca]
_cell_length_a [11.7668]
_cell_length_b [12.9550]
_cell_length_c [13.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CeN3O13]
_chemical_formula_sum '[Ce8 N24 O104]'
_cell_volume [2055.2720]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1641 0.2156 0.1190 1
N N1 8 0.0050 0.0928 0.6169 1
N N2 8 0.0325 0.0152 0.1374 1
N N3 8 0.1308 0.2033 0.3640 1
O O4 8 0.0036 0.5936 0.4120 1
O O5 8 0.0292 0.6860 0.8739 1
O O6 8 0.0293 0.0585 0.8439 1
O O7 8 0.0632 0.5220 0.8967 1
O O8 8 0.0656 0.2106 0.2890 1
O O9 8 0.0908 0.2244 0.4482 1
O O10 8 0.1116 0.0777 0.6216 1
O O11 8 0.1361 0.0204 0.1663 1
O O12 8 0.1638 0.6423 0.1451 1
O O13 8 0.1826 0.7110 0.5577 1
O O14 8 0.2232 0.6823 0.7129 1
O O15 8 0.2315 0.1759 0.3520 1
O O16 8 0.2433 0.1024 0.0122 1
] | 0.033 | 0.326 | 0.0272 | 0.2213 |
MP | K2RbBi | data_[K8Rb4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8147]
_cell_length_b [8.8147]
_cell_length_c [8.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbBi]
_chemical_formula_sum '[K8 Rb4 Bi4]'
_cell_volume [684.8909]
_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
Rb Rb1 4 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
] | 0.14 | 0.008 | 0.0831 | 0.0128 |
MP | Nd2NCl3 | data_[Nd8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.5542]
_cell_length_b [6.9121]
_cell_length_c [6.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Nd2NCl3]
_chemical_formula_sum '[Nd8 N4 Cl12]'
_cell_volume [589.5818]
_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
[
Nd Nd0 8 0.0921 0.1748 0.9935 1
N N1 4 0.0000 0.0076 0.2500 1
Cl Cl2 8 0.2179 0.1384 0.6037 1
Cl Cl3 4 0.0000 0.4985 0.2500 1
] | 3.344 | 0.0 | 0.5742 | 0.0 |
MP | Sr2CrCuSO3 | data_[Sr4Cr2Cu2S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9447]
_cell_length_b [3.9447]
_cell_length_c [15.6216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Sr2CrCuSO3]
_chemical_formula_sum '[Sr4 Cr2 Cu2 S2 O6]'
_cell_volume [243.0885]
_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 0.5000 0.1860 1
Sr Sr1 2 0.0000 0.5000 0.4132 1
Cr Cr2 2 0.0000 0.5000 0.6916 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
S S4 2 0.0000 0.5000 0.9095 1
O O5 4 0.0000 0.0000 0.2900 1
O O6 2 0.0000 0.5000 0.5687 1
] | 0.987 | 0.03 | 0.3125 | 0.0364 |
MP | KLiTb2(MoO4)4 | data_[K4Li4Tb8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
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 [5.2884]
_cell_length_b [12.8060]
_cell_length_c [19.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLiTb2(MoO4)4]
_chemical_formula_sum '[K4 Li4 Tb8 Mo16 O64]'
_cell_volume [1328.0599]
_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 0.4690 0.7500 1
Li Li1 4 0.0000 0.1867 0.7500 1
Tb Tb2 8 0.0009 0.3531 0.9675 1
Mo Mo3 8 0.0104 0.2425 0.1481 1
Mo Mo4 8 0.0188 0.0623 0.5918 1
O O5 8 0.1083 0.0915 0.8294 1
O O6 8 0.1292 0.3608 0.3267 1
O O7 8 0.1626 0.1697 0.5423 1
O O8 8 0.1763 0.2600 0.0668 1
O O9 8 0.2319 0.2034 0.2139 1
O O10 8 0.2328 0.0457 0.1015 1
O O11 8 0.2416 0.4804 0.0372 1
O O12 8 0.2485 0.1509 0.3678 1
] | 3.315 | 0.017 | 0.5721 | 0.0232 |
MP | Ca2Hf7O16 | data_[Ca6Hf21O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.3573]
_cell_length_b [6.3573]
_cell_length_c [26.4994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca2Hf7O16]
_chemical_formula_sum '[Ca6 Hf21 O48]'
_cell_volume [927.5064]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.3330 1
Hf Hf1 18 0.0011 0.6286 0.8858 1
Hf Hf2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0095 0.7217 0.9593 1
O O4 18 0.0142 0.7253 0.1362 1
O O5 6 0.0000 0.0000 0.2374 1
O O6 6 0.0000 0.0000 0.4260 1
] | 4.305 | 0.002 | 0.6359 | 0.0042 |
MP | K2NaCuF6 | data_[K8Na4Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3709]
_cell_length_b [8.3709]
_cell_length_c [8.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaCuF6]
_chemical_formula_sum '[K8 Na4 Cu4 F24]'
_cell_volume [586.5579]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2305 1
] | 0.725 | 0.0 | 0.2599 | 0.0 |
MP | LaTa2NO5 | data_[La4Ta8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5333]
_cell_length_b [11.3164]
_cell_length_c [7.7298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LaTa2NO5]
_chemical_formula_sum '[La4 Ta8 N4 O20]'
_cell_volume [484.0123]
_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 2 0.2026 0.5359 0.5003 1
La La1 2 0.2956 0.4559 0.0016 1
Ta Ta2 2 0.2028 0.8534 0.7525 1
Ta Ta3 2 0.2182 0.8595 0.2465 1
Ta Ta4 2 0.2883 0.1494 0.2438 1
Ta Ta5 2 0.2939 0.1420 0.7526 1
N N6 2 0.1233 0.2911 0.1962 1
N N7 2 0.2993 0.8561 0.0006 1
O O8 2 0.0231 0.0269 0.7838 1
O O9 2 0.0258 0.0239 0.2168 1
O O10 2 0.1012 0.8799 0.4994 1
O O11 2 0.1196 0.2868 0.8011 1
O O12 2 0.2050 0.1423 0.5008 1
O O13 2 0.3806 0.7093 0.6912 1
O O14 2 0.3829 0.7115 0.3089 1
O O15 2 0.3997 0.1223 0.9988 1
O O16 2 0.4787 0.9812 0.7132 1
O O17 2 0.4875 0.9726 0.2879 1
] | 2.517 | 0.026 | 0.5071 | 0.0325 |
MP | YWN3 | data_[Y2W2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7667]
_cell_length_b [3.6510]
_cell_length_c [8.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YWN3]
_chemical_formula_sum '[Y2 W2 N6]'
_cell_volume [160.3847]
_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
[
Y Y0 2 0.2958 0.2500 0.5969 1
W W1 2 0.1144 0.2500 0.1806 1
N N2 2 0.0618 0.7500 0.6623 1
N N3 2 0.1292 0.7500 0.0896 1
N N4 2 0.4269 0.2500 0.3452 1
] | 1.407 | 0.02 | 0.3806 | 0.0264 |
MP | Al2Fe3(SiO4)3 | data_[Al16Fe24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.6660]
_cell_length_b [11.6660]
_cell_length_c [11.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Al2Fe3(SiO4)3]
_chemical_formula_sum '[Al16 Fe24 Si24 O96]'
_cell_volume [1587.6957]
_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
[
Al Al0 16 0.0000 0.0000 0.0000 1
Fe Fe1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0339 0.9521 0.8474 1
] | 3.827 | 0.024 | 0.6069 | 0.0305 |
MP | Li2Sn(PO3)6 | data_[Li2Sn1P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5908]
_cell_length_b [7.6543]
_cell_length_c [7.6879]
_cell_angle_alpha [106.4546]
_cell_angle_beta [101.2483]
_cell_angle_gamma [114.8881]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Sn(PO3)6]
_chemical_formula_sum '[Li2 Sn1 P6 O18]'
_cell_volume [362.3653]
_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 0.5162 0.9625 0.4233 1
Li Li1 1 0.7207 0.8667 0.1646 1
Sn Sn2 1 0.2421 0.0952 0.8310 1
P P3 1 0.0066 0.6877 0.2237 1
P P4 1 0.2259 0.2814 0.5052 1
P P5 1 0.3169 0.6799 0.7901 1
P P6 1 0.6700 0.3181 0.2318 1
P P7 1 0.8153 0.7407 0.5148 1
P P8 1 0.9650 0.2962 0.7325 1
O O9 1 0.0019 0.2022 0.5323 1
O O10 1 0.0099 0.7999 0.4445 1
O O11 1 0.0800 0.5447 0.7773 1
O O12 1 0.1037 0.2742 0.8921 1
O O13 1 0.2035 0.1939 0.3010 1
O O14 1 0.2265 0.7513 0.2492 1
O O15 1 0.3193 0.5350 0.5908 1
O O16 1 0.3338 0.8759 0.7608 1
O O17 1 0.3493 0.2294 0.6505 1
O O18 1 0.4717 0.7106 0.9609 1
O O19 1 0.4923 0.3000 0.0751 1
O O20 1 0.6400 0.1218 0.2515 1
O O21 1 0.6679 0.8013 0.4323 1
O O22 1 0.7046 0.4875 0.4394 1
O O23 1 0.7416 0.2074 0.6968 1
O O24 1 0.8669 0.7185 0.0874 1
O O25 1 0.8818 0.4377 0.1987 1
O O26 1 0.9338 0.8460 0.7381 1
] | 2.389 | 0.086 | 0.4951 | 0.0827 |
MP | Er2MgS4 | data_[Er16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1200]
_cell_length_b [11.1200]
_cell_length_c [11.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Er2MgS4]
_chemical_formula_sum '[Er16 Mg8 S32]'
_cell_volume [1375.0451]
_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
[
Er Er0 16 0.1250 0.1250 0.6250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1199 0.1199 0.3801 1
] | 2.013 | 0.0 | 0.4566 | 0.0 |
MP | CsTlF4 | data_[Cs4Tl4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.6876]
_cell_length_b [8.6126]
_cell_length_c [8.6848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CsTlF4]
_chemical_formula_sum '[Cs4 Tl4 F16]'
_cell_volume [500.2220]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.4882 0.6970 0.7500 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
F F2 8 0.2929 0.0657 0.0566 1
F F3 4 0.0978 0.0202 0.7500 1
F F4 4 0.1171 0.7500 0.0000 1
] | 2.792 | 0.0 | 0.5313 | 0.0 |
MP | WO2F | data_[W4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9580]
_cell_length_b [5.5048]
_cell_length_c [5.5067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [WO2F]
_chemical_formula_sum '[W4 O8 F4]'
_cell_volume [251.8747]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.2500 0.2500 0.0000 1
O O1 8 0.2430 0.0139 0.2375 1
F F2 4 0.0000 0.2689 0.7500 1
] | 1.644 | 0.012 | 0.4128 | 0.0176 |
MP | HoTaTiO6 | data_[Ho4Ta4Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2279]
_cell_length_b [14.6883]
_cell_length_c [5.6320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoTaTiO6]
_chemical_formula_sum '[Ho4 Ta4 Ti4 O24]'
_cell_volume [432.4636]
_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 4 0.2533 0.5002 0.2693 1
Ta Ta1 4 0.1740 0.6684 0.8251 1
Ti Ti2 4 0.3217 0.1649 0.3160 1
O O3 4 0.0350 0.0923 0.4325 1
O O4 4 0.0815 0.5844 0.5907 1
O O5 4 0.1509 0.2405 0.6428 1
O O6 4 0.3446 0.7384 0.1363 1
O O7 4 0.4182 0.0859 0.0934 1
O O8 4 0.4669 0.5920 0.9358 1
] | 3.334 | 0.005 | 0.5735 | 0.0088 |
MP | Pr9Al5Se21 | data_[Pr54Al30Se126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [18.1188]
_cell_length_b [18.1188]
_cell_length_c [19.4877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Pr9Al5Se21]
_chemical_formula_sum '[Pr54 Al30 Se126]'
_cell_volume [5540.5311]
_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
[
Pr Pr0 9 0.0252 0.2029 0.7546 1
Pr Pr1 9 0.0254 0.2002 0.4082 1
Pr Pr2 9 0.0267 0.1986 0.0734 1
Pr Pr3 9 0.1558 0.6929 0.9198 1
Pr Pr4 9 0.1572 0.6849 0.2383 1
Pr Pr5 9 0.1622 0.6983 0.5776 1
Al Al6 9 0.0031 0.6634 0.3845 1
Al Al7 9 0.0083 0.3367 0.2180 1
Al Al8 3 0.0000 0.0000 0.1697 1
Al Al9 3 0.0000 0.0000 0.3542 1
Al Al10 3 0.0000 0.0000 0.6693 1
Al Al11 3 0.0000 0.0000 0.8545 1
Se Se12 9 0.0014 0.6696 0.8400 1
Se Se13 9 0.0015 0.3342 0.3401 1
Se Se14 9 0.0083 0.5508 0.0003 1
Se Se15 9 0.0096 0.1250 0.6112 1
Se Se16 9 0.0143 0.1199 0.2697 1
Se Se17 9 0.0193 0.1324 0.9224 1
Se Se18 9 0.0195 0.5509 0.3369 1
Se Se19 9 0.0265 0.5640 0.6690 1
Se Se20 9 0.1201 0.1064 0.7709 1
Se Se21 9 0.1263 0.3422 0.5044 1
Se Se22 9 0.1268 0.1126 0.1107 1
Se Se23 9 0.1282 0.3598 0.8373 1
Se Se24 9 0.1309 0.1146 0.4215 1
Se Se25 9 0.1347 0.3532 0.1650 1
] | 1.788 | 0.0 | 0.4307 | 0.0 |
MP | Ge2Pb5SO12 | data_[Ge4Pb10S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.2697]
_cell_length_b [7.4901]
_cell_length_c [10.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ge2Pb5SO12]
_chemical_formula_sum '[Ge4 Pb10 S2 O24]'
_cell_volume [686.2349]
_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
[
Ge Ge0 1 0.3781 0.5000 0.3995 1
Ge Ge1 1 0.3948 0.0000 0.0146 1
Ge Ge2 1 0.6254 0.0000 0.6058 1
Ge Ge3 1 0.9803 0.0000 0.3761 1
Pb Pb4 2 0.3327 0.2313 0.6558 1
Pb Pb5 2 0.6506 0.2381 0.3227 1
Pb Pb6 1 0.0158 0.5000 0.2584 1
Pb Pb7 1 0.2628 0.0000 0.2540 1
Pb Pb8 1 0.2813 0.5000 0.0351 1
Pb Pb9 1 0.7479 0.5000 0.7379 1
Pb Pb10 1 0.7646 0.0000 0.0339 1
Pb Pb11 1 0.9730 0.0000 0.7268 1
S S12 1 0.0190 0.5000 0.6222 1
S S13 1 0.6008 0.5000 0.9807 1
O O14 2 0.0742 0.3383 0.7181 1
O O15 2 0.2537 0.3151 0.3526 1
O O16 2 0.3542 0.1875 0.0957 1
O O17 2 0.6448 0.3385 0.9270 1
O O18 2 0.7500 0.1854 0.6585 1
O O19 2 0.9102 0.1844 0.2494 1
O O20 1 0.0837 0.5000 0.5178 1
O O21 1 0.1777 0.0000 0.4919 1
O O22 1 0.3140 0.0000 0.8188 1
O O23 1 0.4323 0.5000 0.9146 1
O O24 1 0.4781 0.5000 0.2979 1
O O25 1 0.5014 0.5000 0.5963 1
O O26 1 0.5030 0.0000 0.6794 1
O O27 1 0.5212 0.0000 0.4026 1
O O28 1 0.5991 0.0000 0.1191 1
O O29 1 0.6730 0.5000 0.1476 1
O O30 1 0.8512 0.5000 0.5308 1
O O31 1 0.8811 0.0000 0.4786 1
] | 2.928 | 0.006 | 0.5425 | 0.0101 |
MP | Li6FeO4F | data_[Li12Fe2O8F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0060]
_cell_length_b [9.6019]
_cell_length_c [5.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li6FeO4F]
_chemical_formula_sum '[Li12 Fe2 O8 F2]'
_cell_volume [227.4106]
_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 0.1986 0.7558 0.6199 1
Li Li1 2 0.2250 0.9934 0.4352 1
Li Li2 2 0.2567 0.4993 0.4803 1
Li Li3 2 0.2781 0.5541 0.9784 1
Li Li4 2 0.3341 0.9379 0.9932 1
Li Li5 2 0.4214 0.2551 0.6021 1
Fe Fe6 2 0.1854 0.2617 0.0108 1
O O7 2 0.1407 0.3800 0.6975 1
O O8 2 0.2065 0.7499 0.0107 1
O O9 2 0.4148 0.1060 0.2468 1
O O10 2 0.4402 0.4012 0.2820 1
F F11 2 0.1011 0.1057 0.6568 1
] | 2.758 | 0.094 | 0.5284 | 0.0886 |
MP | KLiZnP2O7 | data_[K4Li4Zn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
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 [Pmc2_1]
_cell_length_a [12.6005]
_cell_length_b [5.1580]
_cell_length_c [10.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [KLiZnP2O7]
_chemical_formula_sum '[K4 Li4 Zn4 P8 O28]'
_cell_volume [678.6921]
_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 2 0.0000 0.0087 0.7564 1
K K1 2 0.5000 0.4979 0.4905 1
Li Li2 4 0.2499 0.0385 0.4749 1
Zn Zn3 4 0.2513 0.4677 0.7731 1
P P4 4 0.1178 0.4653 0.0245 1
P P5 4 0.3826 0.0190 0.2194 1
O O6 4 0.1271 0.4297 0.6625 1
O O7 4 0.1273 0.1743 0.0135 1
O O8 4 0.1925 0.3838 0.4335 1
O O9 4 0.3070 0.1178 0.8149 1
O O10 4 0.3735 0.0812 0.5840 1
O O11 4 0.3745 0.3164 0.2320 1
O O12 2 0.0000 0.4448 0.4758 1
O O13 2 0.5000 0.0553 0.7758 1
] | 4.524 | 0.0 | 0.6482 | 0.0 |
MP | CaTeO3 | data_[Ca20Te20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_3]
_cell_length_a [12.2727]
_cell_length_b [12.2727]
_cell_length_c [11.1977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [78]
_chemical_formula_structural [CaTeO3]
_chemical_formula_sum '[Ca20 Te20 O60]'
_cell_volume [1686.5820]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0382 0.6546 0.2645 1
Ca Ca1 4 0.1367 0.4624 0.0180 1
Ca Ca2 4 0.1624 0.4347 0.5179 1
Ca Ca3 4 0.2275 0.7576 0.5237 1
Ca Ca4 4 0.2586 0.2659 0.7864 1
Te Te5 4 0.0067 0.6159 0.7593 1
Te Te6 4 0.0579 0.1582 0.9955 1
Te Te7 4 0.0625 0.1691 0.5406 1
Te Te8 4 0.3114 0.5555 0.2682 1
Te Te9 4 0.3409 0.5594 0.7923 1
O O10 4 0.0158 0.4910 0.3832 1
O O11 4 0.0276 0.5040 0.6407 1
O O12 4 0.0444 0.7779 0.6013 1
O O13 4 0.0842 0.7962 0.0698 1
O O14 4 0.0898 0.2550 0.4053 1
O O15 4 0.0985 0.2898 0.9151 1
O O16 4 0.1161 0.2750 0.6485 1
O O17 4 0.1334 0.8172 0.3449 1
O O18 4 0.1418 0.3717 0.2097 1
O O19 4 0.1988 0.6004 0.1618 1
O O20 4 0.2233 0.6000 0.8925 1
O O21 4 0.2413 0.5912 0.4142 1
O O22 4 0.2738 0.4470 0.6997 1
O O23 4 0.3206 0.3343 0.4353 1
O O24 4 0.3216 0.3988 0.9861 1
] | 2.944 | 0.003 | 0.5438 | 0.0058 |
MP | Sr2GaP2(O4F)2 | data_[Sr8Ga4P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2731]
_cell_length_b [7.3682]
_cell_length_c [13.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2GaP2(O4F)2]
_chemical_formula_sum '[Sr8 Ga4 P8 O32 F8]'
_cell_volume [799.8724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1318 0.1656 0.9225 1
Sr Sr1 4 0.3283 0.6702 0.0549 1
Ga Ga2 4 0.2691 0.5028 0.7883 1
P P3 4 0.0395 0.1975 0.6300 1
P P4 4 0.4830 0.6051 0.3455 1
O O5 4 0.0540 0.6604 0.4500 1
O O6 4 0.0969 0.5602 0.8579 1
O O7 4 0.1205 0.2069 0.2344 1
O O8 4 0.1680 0.1005 0.5872 1
O O9 4 0.3138 0.5022 0.3281 1
O O10 4 0.3758 0.0290 0.0672 1
O O11 4 0.4262 0.7010 0.8696 1
O O12 4 0.4654 0.1073 0.2559 1
F F13 4 0.1841 0.6636 0.6770 1
F F14 4 0.3663 0.1238 0.4210 1
] | 0.099 | 0.064 | 0.0639 | 0.0659 |
MP | KIO4 | data_[K4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.8572]
_cell_length_b [5.8572]
_cell_length_c [12.9097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KIO4]
_chemical_formula_sum '[K4 I4 O16]'
_cell_volume [442.8850]
_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 0.0000 0.5000 1
I I1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1286 0.2804 0.3279 1
] | 2.349 | 0.0 | 0.4913 | 0.0 |
MP | Ca3(Si3O11)2 | data_[Ca3Si6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3340]
_cell_length_b [7.4912]
_cell_length_c [10.0054]
_cell_angle_alpha [68.1739]
_cell_angle_beta [83.6956]
_cell_angle_gamma [74.8323]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3(Si3O11)2]
_chemical_formula_sum '[Ca3 Si6 O22]'
_cell_volume [492.4721]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.4642 0.3303 0.1636 1
Ca Ca1 1 0.5352 0.7200 0.8592 1
Ca Ca2 1 0.5529 0.1742 0.8532 1
Si Si3 1 0.1179 0.1015 0.8783 1
Si Si4 1 0.1550 0.5063 0.8908 1
Si Si5 1 0.8260 0.1286 0.3774 1
Si Si6 1 0.8423 0.9461 0.1452 1
Si Si7 1 0.8663 0.5171 0.1480 1
Si Si8 1 0.9300 0.9380 0.7063 1
O O9 1 0.0021 0.1034 0.7457 1
O O10 1 0.0164 0.9948 0.0292 1
O O11 1 0.0663 0.4989 0.0500 1
O O12 1 0.0848 0.7228 0.7652 1
O O13 1 0.0954 0.3389 0.8478 1
O O14 1 0.2809 0.5574 0.2955 1
O O15 1 0.2936 0.4908 0.4365 1
O O16 1 0.3127 0.9741 0.3530 1
O O17 1 0.3393 0.9952 0.8765 1
O O18 1 0.3840 0.4602 0.9040 1
O O19 1 0.4042 0.8771 0.4635 1
O O20 1 0.4597 0.4555 0.4857 1
O O21 1 0.5975 0.1938 0.3809 1
O O22 1 0.6421 0.0918 0.0783 1
O O23 1 0.6839 0.5228 0.0668 1
O O24 1 0.7192 0.5274 0.6656 1
O O25 1 0.7248 0.9257 0.7791 1
O O26 1 0.8303 0.5530 0.5624 1
O O27 1 0.8412 0.7139 0.1882 1
O O28 1 0.8935 0.9734 0.2905 1
O O29 1 0.9170 0.3227 0.2967 1
O O30 1 0.9302 0.0090 0.5324 1
] | 0.839 | 0.439 | 0.284 | 0.2713 |
MP | Ba16Re6O37 | data_[Ba32Re12O74]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.1173]
_cell_length_b [5.9673]
_cell_length_c [15.8350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba16Re6O37]
_chemical_formula_sum '[Ba32 Re12 O74]'
_cell_volume [1993.5306]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0486 0.5000 0.1422 1
Ba Ba1 4 0.0797 0.5000 0.6483 1
Ba Ba2 4 0.0872 0.0000 0.7988 1
Ba Ba3 4 0.1070 0.5000 0.3970 1
Ba Ba4 4 0.1813 0.0000 0.0451 1
Ba Ba5 4 0.2358 0.5000 0.2005 1
Ba Ba6 4 0.2361 0.0000 0.3993 1
Ba Ba7 2 0.0000 0.0000 0.0000 1
Ba Ba8 2 0.0000 0.0000 0.5000 1
Re Re9 4 0.0808 0.0000 0.2653 1
Re Re10 4 0.1420 0.5000 0.9296 1
Re Re11 4 0.1729 0.0000 0.6091 1
O O12 8 0.0187 0.2330 0.2757 1
O O13 8 0.0834 0.2679 0.9570 1
O O14 8 0.1425 0.2248 0.2472 1
O O15 8 0.1649 0.2318 0.5285 1
O O16 8 0.1802 0.2239 0.6974 1
O O17 8 0.2033 0.2764 0.9093 1
O O18 4 0.0584 0.0000 0.1452 1
O O19 4 0.0841 0.0000 0.6258 1
O O20 4 0.0970 0.0000 0.3824 1
O O21 4 0.1025 0.5000 0.8225 1
O O22 4 0.1639 0.5000 0.0505 1
O O23 4 0.2371 0.5000 0.3940 1
O O24 2 0.0000 0.5000 0.5000 1
] | 1.511 | 0.0 | 0.3952 | 0.0 |
MP | LiZnPt2 | data_[Li2Zn2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5908]
_cell_length_b [10.4440]
_cell_length_c [14.7675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZnPt2]
_chemical_formula_sum '[Li2 Zn2 Pt4]'
_cell_volume [1479.2209]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2456 0.5000 0.5000 1
] | 0.007 | 2.245 | 0.0079 | 0.6938 |
MP | CrPO4 | data_[Cr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [8.7267]
_cell_length_b [6.4263]
_cell_length_c [4.7391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr4 P4 O16]'
_cell_volume [265.7702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
P P1 4 0.1767 0.2500 0.0241 1
O O2 8 0.1240 0.0492 0.1646 1
O O3 4 0.1173 0.2500 0.7080 1
O O4 4 0.1416 0.7500 0.5557 1
] | 2.138 | 0.022 | 0.47 | 0.0285 |
MP | LiHO | data_[Li4H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [4.5561]
_cell_length_b [5.0456]
_cell_length_c [5.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [LiHO]
_chemical_formula_sum '[Li4 H4 O4]'
_cell_volume [115.5629]
_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 0.5000 0.0000 0.4601 1
H H1 4 0.1031 0.2500 0.1704 1
O O2 4 0.3102 0.2500 0.2083 1
] | 4.269 | 0.004 | 0.6338 | 0.0073 |
MP | Rb2O2 | data_[Rb4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2677]
_cell_length_b [6.0683]
_cell_length_c [7.1956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2O2]
_chemical_formula_sum '[Rb4 O4]'
_cell_volume [186.3505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.2588 1
O O1 4 0.0000 0.3742 0.0000 1
] | 1.76 | 0.0 | 0.4273 | 0.0 |
MP | LiNi(PO3)3 | data_[Li2Ni2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4948]
_cell_length_b [6.8322]
_cell_length_c [7.3023]
_cell_angle_alpha [101.4735]
_cell_angle_beta [92.8004]
_cell_angle_gamma [90.6267]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNi(PO3)3]
_chemical_formula_sum '[Li2 Ni2 P6 O18]'
_cell_volume [317.1073]
_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 0.1395 0.5776 0.8253 1
Ni Ni1 2 0.1495 0.0868 0.8606 1
P P2 2 0.1410 0.2163 0.4498 1
P P3 2 0.3388 0.8858 0.2156 1
P P4 2 0.3504 0.4393 0.1994 1
O O5 2 0.0516 0.8090 0.6779 1
O O6 2 0.1200 0.2720 0.6585 1
O O7 2 0.1650 0.9029 0.0697 1
O O8 2 0.1751 0.3648 0.0554 1
O O9 2 0.2725 0.0158 0.4127 1
O O10 2 0.2946 0.3791 0.3965 1
O O11 2 0.3230 0.6747 0.2716 1
O O12 2 0.4341 0.6097 0.8423 1
O O13 2 0.4494 0.0556 0.8197 1
] | 4.546 | 0.028 | 0.6494 | 0.0345 |
MP | NbTl(BO3)2 | data_[Nb4Tl4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0227]
_cell_length_b [7.4985]
_cell_length_c [9.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NbTl(BO3)2]
_chemical_formula_sum '[Nb4 Tl4 B8 O24]'
_cell_volume [576.6786]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1619 0.7592 0.3661 1
Tl Tl1 4 0.0032 0.2593 0.2522 1
B B2 4 0.2139 0.4188 0.5793 1
B B3 4 0.2379 0.5901 0.0767 1
O O4 4 0.0599 0.1941 0.8655 1
O O5 4 0.1518 0.5582 0.5026 1
O O6 4 0.1599 0.5858 0.2032 1
O O7 4 0.2142 0.2509 0.5133 1
O O8 4 0.2277 0.9360 0.5083 1
O O9 4 0.2317 0.9407 0.2131 1
] | 3.409 | 0.0 | 0.5788 | 0.0 |
MP | Y7(CuTe4)3 | data_[Y7Cu3Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5353]
_cell_length_b [7.5485]
_cell_length_c [14.3055]
_cell_angle_alpha [84.6756]
_cell_angle_beta [79.6945]
_cell_angle_gamma [60.0525]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y7(CuTe4)3]
_chemical_formula_sum '[Y7 Cu3 Te12]'
_cell_volume [693.6795]
_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
[
Y Y0 1 0.0784 0.6703 0.7481 1
Y Y1 1 0.2548 0.6655 0.2539 1
Y Y2 1 0.4178 0.9975 0.7479 1
Y Y3 1 0.5822 0.9954 0.2541 1
Y Y4 1 0.6655 0.6672 0.0020 1
Y Y5 1 0.7552 0.3333 0.7482 1
Y Y6 1 0.9093 0.3382 0.2539 1
Cu Cu7 1 0.1419 0.3337 0.5694 1
Cu Cu8 1 0.5242 0.3347 0.4279 1
Cu Cu9 1 0.8118 0.9987 0.5692 1
Te Te10 1 0.0427 0.3335 0.8741 1
Te Te11 1 0.1299 0.9976 0.6179 1
Te Te12 1 0.2038 0.3324 0.3802 1
Te Te13 1 0.2920 0.0005 0.1250 1
Te Te14 1 0.3759 0.6651 0.8744 1
Te Te15 1 0.4602 0.3382 0.6195 1
Te Te16 1 0.5399 0.6674 0.3806 1
Te Te17 1 0.6248 0.3330 0.1253 1
Te Te18 1 0.7076 0.0004 0.8742 1
Te Te19 1 0.7917 0.6672 0.6172 1
Te Te20 1 0.8766 0.9963 0.3801 1
Te Te21 1 0.9582 0.6673 0.1250 1
] | 0.567 | 0.024 | 0.2225 | 0.0305 |
MP | Sb3Cl9OF4 | data_[Sb6Cl18O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2181]
_cell_length_b [10.1615]
_cell_length_c [13.7620]
_cell_angle_alpha [91.0281]
_cell_angle_beta [93.0693]
_cell_angle_gamma [105.4155]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb3Cl9OF4]
_chemical_formula_sum '[Sb6 Cl18 O2 F8]'
_cell_volume [971.1466]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.1880 0.2670 0.8937 1
Sb Sb1 2 0.1993 0.9428 0.7136 1
Sb Sb2 2 0.4003 0.3587 0.6922 1
Cl Cl3 2 0.0660 0.7445 0.7949 1
Cl Cl4 2 0.0921 0.0324 0.3544 1
Cl Cl5 2 0.1383 0.8098 0.0841 1
Cl Cl6 2 0.2421 0.4859 0.9616 1
Cl Cl7 2 0.2594 0.3638 0.5370 1
Cl Cl8 2 0.2956 0.8528 0.5741 1
Cl Cl9 2 0.2960 0.6583 0.3440 1
Cl Cl10 2 0.3222 0.1776 0.0256 1
Cl Cl11 2 0.4966 0.5914 0.7304 1
O O12 2 0.1552 0.3155 0.7570 1
F F13 2 0.1581 0.0621 0.8311 1
F F14 2 0.3267 0.1384 0.6663 1
F F15 2 0.4458 0.9658 0.7797 1
F F16 2 0.4714 0.3068 0.8380 1
] | 2.255 | 0.0 | 0.482 | 0.0 |
MP | VPH5O7 | data_[V4P4H20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6933]
_cell_length_b [7.3055]
_cell_length_c [9.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VPH5O7]
_chemical_formula_sum '[V4 P4 H20 O28]'
_cell_volume [539.6997]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4803 0.1345 0.7458 1
P P1 4 0.2781 0.6516 0.0109 1
H H2 4 0.0305 0.6636 0.1062 1
H H3 4 0.0390 0.1732 0.1601 1
H H4 4 0.1315 0.0186 0.2588 1
H H5 4 0.1704 0.0260 0.8281 1
H H6 4 0.3191 0.0186 0.9568 1
O O7 4 0.0210 0.0867 0.2357 1
O O8 4 0.0745 0.6906 0.0133 1
O O9 4 0.2795 0.0865 0.8702 1
O O10 4 0.2979 0.6309 0.8540 1
O O11 4 0.3261 0.0227 0.5929 1
O O12 4 0.3771 0.6774 0.5708 1
O O13 4 0.4408 0.1417 0.2130 1
] | 2.015 | 0.008 | 0.4568 | 0.0128 |
MP | Zn13Sb10 | data_[Zn52Sb40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9837]
_cell_length_b [12.4166]
_cell_length_c [17.5921]
_cell_angle_alpha [110.2391]
_cell_angle_beta [98.0908]
_cell_angle_gamma [90.1301]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn13Sb10]
_chemical_formula_sum '[Zn52 Sb40]'
_cell_volume [2225.2995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0050 0.5805 0.0755 1
Zn Zn1 2 0.0099 0.1661 0.7396 1
Zn Zn2 2 0.0522 0.3972 0.4684 1
Zn Zn3 2 0.0606 0.5574 0.7846 1
Zn Zn4 2 0.0949 0.1353 0.1758 1
Zn Zn5 2 0.1132 0.0534 0.5110 1
Zn Zn6 2 0.1295 0.1919 0.9875 1
Zn Zn7 2 0.1385 0.1281 0.3317 1
Zn Zn8 2 0.1714 0.6889 0.7116 1
Zn Zn9 2 0.1938 0.8478 0.0337 1
Zn Zn10 2 0.2290 0.6713 0.4221 1
Zn Zn11 2 0.2360 0.0813 0.7563 1
Zn Zn12 2 0.2491 0.8251 0.5766 1
Zn Zn13 2 0.2562 0.8020 0.2935 1
Zn Zn14 2 0.2618 0.4227 0.2472 1
Zn Zn15 2 0.2888 0.6303 0.9627 1
Zn Zn16 2 0.3595 0.2822 0.0047 1
Zn Zn17 2 0.3678 0.3611 0.6588 1
Zn Zn18 2 0.3846 0.4531 0.4933 1
Zn Zn19 2 0.3857 0.3749 0.8293 1
Zn Zn20 2 0.4009 0.9735 0.2623 1
Zn Zn21 2 0.4087 0.7436 0.1761 1
Zn Zn22 2 0.4259 0.7795 0.8962 1
Zn Zn23 2 0.4542 0.1091 0.5302 1
Zn Zn24 2 0.4763 0.0631 0.1468 1
Zn Zn25 2 0.4904 0.3489 0.2658 1
Sb Sb26 2 0.0210 0.6573 0.3164 1
Sb Sb27 2 0.0384 0.6527 0.9458 1
Sb Sb28 2 0.0584 0.9554 0.6254 1
Sb Sb29 2 0.0846 0.3355 0.3070 1
Sb Sb30 2 0.1047 0.9624 0.9351 1
Sb Sb31 2 0.1475 0.2833 0.5668 1
Sb Sb32 2 0.1604 0.9272 0.1944 1
Sb Sb33 2 0.1889 0.2910 0.8740 1
Sb Sb34 2 0.2047 0.5951 0.5527 1
Sb Sb35 2 0.2178 0.5845 0.1752 1
Sb Sb36 2 0.2643 0.9007 0.8126 1
Sb Sb37 2 0.2943 0.9083 0.4550 1
Sb Sb38 2 0.3053 0.2145 0.1304 1
Sb Sb39 2 0.3216 0.5687 0.7963 1
Sb Sb40 2 0.3499 0.2208 0.4332 1
Sb Sb41 2 0.3966 0.5172 0.0595 1
Sb Sb42 2 0.4129 0.1584 0.6921 1
Sb Sb43 2 0.4332 0.5529 0.3788 1
Sb Sb44 2 0.4490 0.8392 0.0630 1
Sb Sb45 2 0.4652 0.8239 0.6741 1
] | 0.471 | 0.016 | 0.1971 | 0.0221 |
MP | Ho5B2(O2F3)3 | data_[Ho20B8O24F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4836]
_cell_length_b [6.0966]
_cell_length_c [8.2624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho5B2(O2F3)3]
_chemical_formula_sum '[Ho20 B8 O24 F36]'
_cell_volume [1015.8180]
_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 8 0.1099 0.1107 0.4055 1
Ho Ho1 8 0.1940 0.3804 0.8192 1
Ho Ho2 4 0.0000 0.3896 0.7500 1
B B3 8 0.1117 0.4047 0.0622 1
O O4 8 0.0916 0.2608 0.9346 1
O O5 8 0.0929 0.3969 0.2155 1
O O6 8 0.1589 0.4387 0.5384 1
F F7 8 0.0314 0.3167 0.4849 1
F F8 8 0.1319 0.0757 0.6851 1
F F9 8 0.2110 0.0757 0.9797 1
F F10 8 0.2248 0.2782 0.2859 1
F F11 4 0.0000 0.0162 0.7500 1
] | 6.024 | 0.017 | 0.7201 | 0.0232 |
MP | Tm(HO)3 | data_[Tm4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3209]
_cell_length_b [10.2383]
_cell_length_c [6.2078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm(HO)3]
_chemical_formula_sum '[Tm4 H12 O12]'
_cell_volume [336.4805]
_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
[
Tm Tm0 4 0.0094 0.1702 0.4601 1
H H1 4 0.2407 0.0252 0.8057 1
H H2 4 0.3111 0.6118 0.7307 1
H H3 4 0.4125 0.1932 0.1874 1
O O4 4 0.2082 0.0068 0.6516 1
O O5 4 0.2233 0.6933 0.7549 1
O O6 4 0.2288 0.1812 0.1702 1
] | 4.333 | 0.055 | 0.6375 | 0.0585 |
MP | Ca3Ta4(O6F)2 | data_[Ca12Ta16O48F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [10.5383]
_cell_length_b [10.5383]
_cell_length_c [10.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Ca3Ta4(O6F)2]
_chemical_formula_sum '[Ca12 Ta16 O48 F8]'
_cell_volume [1170.3313]
_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 12 0.1130 0.6250 0.1370 1
Ta Ta1 12 0.1237 0.8737 0.8750 1
Ta Ta2 4 0.1250 0.1250 0.1250 1
O O3 24 0.0016 0.4957 0.6961 1
O O4 24 0.0079 0.1874 0.9903 1
F F5 8 0.0119 0.5119 0.9881 1
] | 3.898 | 0.0 | 0.6114 | 0.0 |
MP | Na3Sr3GaSb4 | data_[Na6Sr6Ga2Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.3088]
_cell_length_b [10.3088]
_cell_length_c [7.9955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na3Sr3GaSb4]
_chemical_formula_sum '[Na6 Sr6 Ga2 Sb8]'
_cell_volume [735.8629]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.1446 0.8554 0.4566 1
Sr Sr1 6 0.0370 0.5185 0.7814 1
Ga Ga2 2 0.3333 0.6667 0.1487 1
Sb Sb3 6 0.1868 0.3735 0.0537 1
Sb Sb4 2 0.3333 0.6667 0.5027 1
] | 0.307 | 0.0 | 0.1471 | 0.0 |
MP | KSn2Br5 | data_[K4Sn8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4785]
_cell_length_b [8.4785]
_cell_length_c [15.0473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KSn2Br5]
_chemical_formula_sum '[K4 Sn8 Br20]'
_cell_volume [1081.6766]
_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 0.0000 0.2500 1
Sn Sn1 8 0.1770 0.3230 0.5000 1
Br Br2 16 0.1626 0.3374 0.8662 1
Br Br3 4 0.0000 0.0000 0.0000 1
] | 2.362 | 0.02 | 0.4925 | 0.0264 |
MP | Bi2W2O9 | data_[Bi8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [24.5947]
_cell_length_b [5.4500]
_cell_length_c [5.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Bi2W2O9]
_chemical_formula_sum '[Bi8 W8 O36]'
_cell_volume [734.3356]
_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 0.1974 0.2280 0.3683 1
W W1 8 0.0766 0.2514 0.8059 1
O O2 8 0.0657 0.0351 0.0608 1
O O3 8 0.0884 0.4695 0.5007 1
O O4 8 0.1520 0.1776 0.7766 1
O O5 8 0.2492 0.4915 0.5948 1
O O6 4 0.0000 0.3131 0.7500 1
] | 2.02 | 0.0 | 0.4573 | 0.0 |
MP | CsHgBr3 | data_[Cs12Hg12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.5751]
_cell_length_b [8.4157]
_cell_length_c [14.9631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsHgBr3]
_chemical_formula_sum '[Cs12 Hg12 Br36]'
_cell_volume [2502.4621]
_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
[
Cs Cs0 8 0.0884 0.2729 0.1813 1
Cs Cs1 4 0.2500 0.2500 0.0000 1
Hg Hg2 8 0.1641 0.7348 0.0718 1
Hg Hg3 4 0.0000 0.2612 0.7500 1
Br Br4 8 0.0763 0.4846 0.9306 1
Br Br5 8 0.0871 0.1993 0.7151 1
Br Br6 8 0.0876 0.0289 0.4630 1
Br Br7 8 0.2416 0.4256 0.7475 1
Br Br8 4 0.2500 0.2500 0.5000 1
] | 1.902 | 0.003 | 0.4441 | 0.0058 |
MP | La3W(ClO2)3 | data_[La6W2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.5091]
_cell_length_b [9.5091]
_cell_length_c [5.4871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La3W(ClO2)3]
_chemical_formula_sum '[La6 W2 Cl6 O12]'
_cell_volume [429.6868]
_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
[
La La0 6 0.0895 0.6844 0.7500 1
W W1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0477 0.8066 0.2500 1
O O3 12 0.1613 0.5258 0.0202 1
] | 3.612 | 0.0 | 0.5928 | 0.0 |
MP | Pr3Si2ClO8 | data_[Pr12Si8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
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 [14.4115]
_cell_length_b [6.4995]
_cell_length_c [8.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr3Si2ClO8]
_chemical_formula_sum '[Pr12 Si8 Cl4 O32]'
_cell_volume [822.9002]
_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 0.1851 0.1048 0.6711 1
Pr Pr1 4 0.0000 0.4263 0.2500 1
Si Si2 8 0.1579 0.4455 0.0253 1
Cl Cl3 4 0.0000 0.0244 0.7500 1
O O4 8 0.0778 0.3735 0.5318 1
O O5 8 0.1429 0.2614 0.1444 1
O O6 8 0.1545 0.3866 0.8454 1
O O7 8 0.2392 0.0566 0.4187 1
] | 5.14 | 0.0 | 0.6801 | 0.0 |
MP | NaLi3Ti2Cr2(PO4)6 | data_[Na3Li9Ti6Cr6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
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 [R3]
_cell_length_a [8.4763]
_cell_length_b [8.4763]
_cell_length_c [22.2445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaLi3Ti2Cr2(PO4)6]
_chemical_formula_sum '[Na3 Li9 Ti6 Cr6 P18 O72]'
_cell_volume [1384.0839]
_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 0.0058 1
Li Li1 9 0.0416 0.7053 0.6114 1
Ti Ti2 3 0.0000 0.0000 0.1442 1
Ti Ti3 3 0.0000 0.0000 0.3584 1
Cr Cr4 3 0.0000 0.0000 0.6497 1
Cr Cr5 3 0.0000 0.0000 0.8544 1
P P6 9 0.0050 0.7157 0.7494 1
P P7 9 0.0512 0.3794 0.9178 1
O O8 9 0.0196 0.8292 0.0884 1
O O9 9 0.0686 0.8531 0.4020 1
O O10 9 0.0723 0.8431 0.6935 1
O O11 9 0.1426 0.4745 0.8584 1
O O12 9 0.1427 0.6731 0.4739 1
O O13 9 0.1647 0.4668 0.5812 1
O O14 9 0.1901 0.4373 0.2644 1
O O15 9 0.2012 0.4441 0.9673 1
] | 2.818 | 0.019 | 0.5334 | 0.0254 |
MP | Ca(GaP)2 | data_[Ca2Ga4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8726]
_cell_length_b [3.8726]
_cell_length_c [16.5312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca(GaP)2]
_chemical_formula_sum '[Ca2 Ga4 P4]'
_cell_volume [214.7052]
_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 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.3333 0.6667 0.3247 1
P P2 4 0.3333 0.6667 0.8852 1
] | 0.178 | 0.0 | 0.0993 | 0.0 |
MP | Rb2GeS3 | data_[Rb8Ge4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7850]
_cell_length_b [7.0176]
_cell_length_c [9.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2GeS3]
_chemical_formula_sum '[Rb8 Ge4 S12]'
_cell_volume [779.0239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0835 0.0000 0.3675 1
Rb Rb1 4 0.1886 0.5000 0.8150 1
Ge Ge2 4 0.1191 0.5000 0.1822 1
S S3 4 0.0000 0.2581 0.0000 1
S S4 4 0.1143 0.5000 0.3980 1
S S5 4 0.2069 0.0000 0.7766 1
] | 2.28 | 0.0 | 0.4845 | 0.0 |
MP | BiSbO3 | data_[Bi6Sb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4007]
_cell_length_b [6.4007]
_cell_length_c [14.1007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BiSbO3]
_chemical_formula_sum '[Bi6 Sb6 O18]'
_cell_volume [500.2880]
_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
[
Bi Bi0 6 0.0000 0.0000 0.1332 1
Sb Sb1 6 0.0000 0.0000 0.3523 1
O O2 18 0.0236 0.7680 0.7452 1
] | 2.107 | 0.086 | 0.4667 | 0.0827 |
MP | Ca5Mn4O9 | data_[Ca10Mn8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.1232]
_cell_length_b [3.3297]
_cell_length_c [9.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca5Mn4O9]
_chemical_formula_sum '[Ca10 Mn8 O18]'
_cell_volume [463.4845]
_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 2 0.0013 0.0000 0.6746 1
Ca Ca1 2 0.0038 0.0000 0.3310 1
Ca Ca2 2 0.1707 0.5000 0.6653 1
Ca Ca3 2 0.3296 0.0000 0.3310 1
Ca Ca4 2 0.3368 0.0000 0.9974 1
Mn Mn5 2 0.0049 0.0000 0.0009 1
Mn Mn6 2 0.1674 0.5000 0.3303 1
Mn Mn7 2 0.1680 0.5000 0.0007 1
Mn Mn8 2 0.3345 0.0000 0.6659 1
O O9 2 0.0021 0.5000 0.5004 1
O O10 2 0.0033 0.5000 0.8442 1
O O11 2 0.0067 0.5000 0.1648 1
O O12 2 0.1638 0.0000 0.1608 1
O O13 2 0.1690 0.0000 0.8393 1
O O14 2 0.1720 0.0000 0.4952 1
O O15 2 0.3301 0.5000 0.5038 1
O O16 2 0.3314 0.5000 0.1622 1
O O17 2 0.3388 0.5000 0.8279 1
] | 2.34 | 0.05 | 0.4904 | 0.0544 |
MP | Cd4Sb2I3 | data_[Cd32Sb16I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.8971]
_cell_length_b [13.8971]
_cell_length_c [13.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Cd4Sb2I3]
_chemical_formula_sum '[Cd32 Sb16 I24]'
_cell_volume [2683.9587]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 24 0.0180 0.2455 0.5315 1
Cd Cd1 8 0.2218 0.7218 0.7782 1
Sb Sb2 8 0.0588 0.0588 0.0588 1
Sb Sb3 8 0.1063 0.6063 0.8937 1
I I4 24 0.0716 0.2330 0.3193 1
] | 1.131 | 0.0 | 0.3377 | 0.0 |
MP | RbHoHS2O9 | data_[Rb4Ho4H4S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2653]
_cell_length_b [8.3856]
_cell_length_c [10.5110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHoHS2O9]
_chemical_formula_sum '[Rb4 Ho4 H4 S8 O36]'
_cell_volume [791.2492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2138 0.1567 0.6801 1
Ho Ho1 4 0.2575 0.6429 0.5373 1
H H2 4 0.3221 0.5327 0.9617 1
S S3 4 0.0573 0.6359 0.6810 1
S S4 4 0.5000 0.7014 0.3970 1
O O5 4 0.0701 0.7425 0.0824 1
O O6 4 0.0796 0.7145 0.8174 1
O O7 4 0.0943 0.0639 0.8909 1
O O8 4 0.1736 0.5147 0.7089 1
O O9 4 0.3131 0.5942 0.0366 1
O O10 4 0.3702 0.6165 0.3938 1
O O11 4 0.3997 0.0860 0.1203 1
O O12 4 0.4165 0.2104 0.4658 1
O O13 4 0.4438 0.6874 0.7707 1
] | 0.218 | 0.081 | 0.1152 | 0.079 |
MP | Ba3Er(BO3)3 | data_[Ba18Er6B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [9.4798]
_cell_length_b [9.4798]
_cell_length_c [18.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba3Er(BO3)3]
_chemical_formula_sum '[Ba18 Er6 B18 O54]'
_cell_volume [1401.0917]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.3214 0.3703 1
Ba Ba1 6 0.0000 0.3441 0.1292 1
Ba Ba2 4 0.3333 0.6667 0.2721 1
Ba Ba3 2 0.0000 0.0000 0.2213 1
Er Er4 4 0.3333 0.6667 0.4982 1
Er Er5 2 0.0000 0.0000 0.0037 1
B B6 6 0.0000 0.3278 0.5741 1
B B7 6 0.0000 0.3336 0.7483 1
B B8 6 0.0000 0.3382 0.9238 1
O O9 12 0.1463 0.4741 0.5698 1
O O10 12 0.1469 0.4844 0.9193 1
O O11 12 0.1472 0.3338 0.7487 1
O O12 6 0.0000 0.1821 0.5830 1
O O13 6 0.0000 0.1921 0.9317 1
O O14 6 0.0000 0.4808 0.7482 1
] | 3.86 | 0.0 | 0.609 | 0.0 |
MP | H3C8N2Cl3O2 | data_[H6C16N4Cl6O4]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9047]
_cell_length_b [9.4122]
_cell_length_c [10.7117]
_cell_angle_alpha [71.4005]
_cell_angle_beta [86.2665]
_cell_angle_gamma [75.0363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C8N2Cl3O2]
_chemical_formula_sum '[H6 C16 N4 Cl6 O4]'
_cell_volume [637.2882]
_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
[
H H0 2 0.3288 0.9390 0.7710 1
H H1 2 0.3938 0.3685 0.5344 1
H H2 2 0.4649 0.9232 0.6292 1
C C3 2 0.0024 0.7937 0.2454 1
C C4 2 0.0711 0.4960 0.7228 1
C C5 2 0.0892 0.5456 0.2015 1
C C6 2 0.1286 0.6908 0.1860 1
C C7 2 0.1641 0.2434 0.6816 1
C C8 2 0.1948 0.3933 0.6615 1
C C9 2 0.2901 0.7339 0.1071 1
C C10 2 0.3106 0.1421 0.6172 1
N N11 2 0.3675 0.9892 0.6773 1
N N12 2 0.4193 0.7701 0.0383 1
Cl Cl13 2 0.0689 0.9633 0.2290 1
Cl Cl14 2 0.1214 0.6714 0.6986 1
Cl Cl15 2 0.2423 0.4226 0.1280 1
O O16 2 0.3402 0.4431 0.5855 1
O O17 2 0.3840 0.2040 0.5084 1
] | 3.176 | 0.182 | 0.5618 | 0.1456 |
MP | FeNiAg2F7 | data_[Fe4Ni4Ag8F28]
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
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5400]
_cell_length_b [10.5680]
_cell_length_c [7.6776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [FeNiAg2F7]
_chemical_formula_sum '[Fe4 Ni4 Ag8 F28]'
_cell_volume [611.7649]
_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 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.2500 0.2500 0.7500 1
F F4 16 0.1963 0.1213 0.4222 1
F F5 8 0.0000 0.0946 0.7291 1
F F6 4 0.0000 0.2500 0.1615 1
] | 0.721 | 0.002 | 0.259 | 0.0042 |
MP | XeF2 | data_[Xe2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4837]
_cell_length_b [4.4837]
_cell_length_c [7.2248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [XeF2]
_chemical_formula_sum '[Xe2 F4]'
_cell_volume [145.2434]
_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
[
Xe Xe0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2877 1
] | 2.686 | 0.0 | 0.5222 | 0.0 |
MP | CsCeCuS3 | data_[Cs4Ce4Cu4S12]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0697]
_cell_length_b [15.3006]
_cell_length_c [10.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsCeCuS3]
_chemical_formula_sum '[Cs4 Ce4 Cu4 S12]'
_cell_volume [652.0757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2598 0.2500 1
Ce Ce1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4655 0.7500 1
S S3 8 0.0000 0.3871 0.5619 1
S S4 4 0.0000 0.0513 0.7500 1
] | 0.934 | 0.0 | 0.3026 | 0.0 |
MP | Na2SnO2 | data_[Na16Sn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [17.0153]
_cell_length_b [6.8797]
_cell_length_c [5.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2SnO2]
_chemical_formula_sum '[Na16 Sn8 O16]'
_cell_volume [685.0329]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1470 0.1246 0.9191 1
Na Na1 4 0.0000 0.1212 0.2500 1
Na Na2 4 0.0000 0.3729 0.7500 1
Sn Sn3 8 0.1592 0.3684 0.4331 1
O O4 8 0.0888 0.1529 0.5595 1
O O5 8 0.0989 0.4025 0.1143 1
] | 2.266 | 0.0 | 0.4831 | 0.0 |
MP | LiFe(SiO3)2 | data_[Li4Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8397]
_cell_length_b [8.8021]
_cell_length_c [5.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe(SiO3)2]
_chemical_formula_sum '[Li4 Fe4 Si8 O24]'
_cell_volume [434.1932]
_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 0.2519 0.7500 1
Fe Fe1 4 0.0000 0.1030 0.2500 1
Si Si2 8 0.2041 0.4108 0.2313 1
O O3 8 0.1159 0.0853 0.6501 1
O O4 8 0.1313 0.2437 0.1715 1
O O5 8 0.1463 0.4964 0.9400 1
] | 1.799 | 0.01 | 0.432 | 0.0152 |
MP | Cs6Dy21S34Cl | data_[Cs12Dy42S68Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3303]
_cell_length_b [19.6872]
_cell_length_c [13.1207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6Dy21S34Cl]
_chemical_formula_sum '[Cs12 Dy42 S68 Cl2]'
_cell_volume [3491.0388]
_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 8 0.0716 0.1229 0.7297 1
Cs Cs1 4 0.2316 0.0000 0.5844 1
Dy Dy2 8 0.1280 0.2995 0.3768 1
Dy Dy3 8 0.1365 0.3979 0.8933 1
Dy Dy4 8 0.2458 0.2912 0.7514 1
Dy Dy5 4 0.0000 0.0996 0.0000 1
Dy Dy6 4 0.0000 0.3016 0.0000 1
Dy Dy7 4 0.0000 0.3997 0.5000 1
Dy Dy8 4 0.2436 0.0000 0.2568 1
Dy Dy9 2 0.0000 0.5000 0.0000 1
S S10 8 0.0504 0.3994 0.1808 1
S S11 8 0.0609 0.3067 0.6894 1
S S12 8 0.0702 0.2033 0.1856 1
S S13 8 0.1822 0.3955 0.5634 1
S S14 8 0.1835 0.3022 0.0639 1
S S15 8 0.1896 0.2025 0.5580 1
S S16 8 0.1897 0.1003 0.0773 1
S S17 4 0.0589 0.0000 0.1789 1
S S18 4 0.0745 0.5000 0.6922 1
S S19 4 0.1824 0.5000 0.0583 1
Cl Cl20 2 0.0000 0.0000 0.5000 1
] | 1.947 | 0.0 | 0.4492 | 0.0 |
MP | KSi2N3 | data_[K4Si8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.5673]
_cell_length_b [5.7029]
_cell_length_c [5.0423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KSi2N3]
_chemical_formula_sum '[K4 Si8 N12]'
_cell_volume [275.1165]
_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 0.3505 0.5177 1
Si Si1 8 0.1742 0.1410 0.0103 1
N N2 8 0.2382 0.1190 0.6751 1
N N3 4 0.0000 0.1724 0.0235 1
] | 3.673 | 0.0 | 0.5969 | 0.0 |
MP | AlTeCl7 | data_[Al4Te4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7943]
_cell_length_b [8.7846]
_cell_length_c [20.3476]
_cell_angle_alpha [93.6536]
_cell_angle_beta [94.8309]
_cell_angle_gamma [96.7046]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlTeCl7]
_chemical_formula_sum '[Al4 Te4 Cl28]'
_cell_volume [1198.5316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.2772 0.6637 0.1215 1
Al Al1 2 0.3089 0.1095 0.3983 1
Te Te2 2 0.2450 0.2525 0.6170 1
Te Te3 2 0.2779 0.7045 0.8928 1
Cl Cl4 2 0.0987 0.4778 0.6013 1
Cl Cl5 2 0.1079 0.7077 0.0301 1
Cl Cl6 2 0.1221 0.4675 0.1644 1
Cl Cl7 2 0.1251 0.9283 0.8835 1
Cl Cl8 2 0.1388 0.1851 0.3176 1
Cl Cl9 2 0.1394 0.2238 0.7221 1
Cl Cl10 2 0.1635 0.9076 0.4398 1
Cl Cl11 2 0.3141 0.8601 0.1889 1
Cl Cl12 2 0.3664 0.6966 0.7847 1
Cl Cl13 2 0.3700 0.2922 0.4781 1
Cl Cl14 2 0.4032 0.9434 0.6308 1
Cl Cl15 2 0.4167 0.1704 0.0588 1
Cl Cl16 2 0.4339 0.3969 0.9042 1
Cl Cl17 2 0.4425 0.6173 0.3449 1
] | 3.156 | 0.001 | 0.5603 | 0.0024 |
MP | Cs2MnV2(ClO3)2 | data_[Cs4Mn2V4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [5.6721]
_cell_length_b [17.9957]
_cell_length_c [5.8164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Cs2MnV2(ClO3)2]
_chemical_formula_sum '[Cs4 Mn2 V4 Cl4 O12]'
_cell_volume [593.7009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3725 0.1475 1
Mn Mn1 2 0.0000 0.0000 0.6406 1
V V2 4 0.0000 0.1985 0.6388 1
Cl Cl3 2 0.0000 0.0000 0.0576 1
Cl Cl4 2 0.0000 0.5000 0.6213 1
O O5 4 0.0000 0.1092 0.5392 1
O O6 4 0.0000 0.2005 0.9226 1
O O7 4 0.2500 0.2500 0.5257 1
] | 2.097 | 0.01 | 0.4657 | 0.0152 |
MP | Hg | data_[Hg20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [8.6099]
_cell_length_b [8.6099]
_cell_length_c [8.6099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg20]'
_cell_volume [638.2598]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12 0.0451 0.1250 0.7951 1
Hg Hg1 8 0.0609 0.9391 0.4391 1
] | 0.761 | 0.007 | 0.2677 | 0.0115 |
MP | LiFeP2O7 | data_[Li8Fe8P16O56]
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 [P1]
_cell_length_a [9.6724]
_cell_length_b [9.7561]
_cell_length_c [11.1146]
_cell_angle_alpha [89.9234]
_cell_angle_beta [78.6846]
_cell_angle_gamma [89.8753]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li8 Fe8 P16 O56]'
_cell_volume [1028.4382]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3347 0.0857 0.5373 1
Li Li1 1 0.3854 0.7829 0.4514 1
Li Li2 1 0.4148 0.4011 0.0223 1
Li Li3 1 0.6491 0.8896 0.9550 1
Li Li4 1 0.8413 0.4196 0.5307 1
Li Li5 1 0.8498 0.4122 0.0463 1
Li Li6 1 0.8841 0.7174 0.4536 1
Li Li7 1 0.9196 0.0998 0.0261 1
Fe Fe8 1 0.2045 0.0840 0.3226 1
Fe Fe9 1 0.2451 0.2799 0.8268 1
Fe Fe10 1 0.2465 0.7918 0.1680 1
Fe Fe11 1 0.2924 0.5725 0.6729 1
Fe Fe12 1 0.7021 0.4169 0.3266 1
Fe Fe13 1 0.7440 0.2210 0.8257 1
Fe Fe14 1 0.7487 0.7114 0.1708 1
Fe Fe15 1 0.7935 0.9279 0.6695 1
P P16 1 0.0205 0.5506 0.2510 1
P P17 1 0.0656 0.0829 0.7603 1
P P18 1 0.1154 0.2920 0.1152 1
P P19 1 0.1225 0.8537 0.5825 1
P P20 1 0.3753 0.3592 0.4251 1
P P21 1 0.3857 0.7864 0.8823 1
P P22 1 0.4337 0.5788 0.2347 1
P P23 1 0.4755 0.0519 0.7522 1
P P24 1 0.5215 0.9492 0.2488 1
P P25 1 0.5658 0.4175 0.7598 1
P P26 1 0.6110 0.2098 0.1164 1
P P27 1 0.6220 0.6459 0.5807 1
P P28 1 0.8767 0.1410 0.4255 1
P P29 1 0.8959 0.7158 0.8832 1
P P30 1 0.9320 0.9212 0.2368 1
P P31 1 0.9746 0.4483 0.7565 1
O O32 1 0.0091 0.5739 0.3853 1
O O33 1 0.0339 0.1485 0.4283 1
O O34 1 0.0386 0.7429 0.9032 1
O O35 1 0.0778 0.0996 0.8928 1
O O36 1 0.0866 0.9152 0.2616 1
O O37 1 0.1012 0.6571 0.1631 1
O O38 1 0.1061 0.4105 0.2170 1
O O39 1 0.1161 0.9338 0.7101 1
O O40 1 0.1296 0.4568 0.7802 1
O O41 1 0.1731 0.1848 0.6875 1
O O42 1 0.1757 0.1709 0.1750 1
O O43 1 0.1887 0.7145 0.5978 1
O O44 1 0.2193 0.9366 0.4816 1
O O45 1 0.2205 0.3414 0.9987 1
O O46 1 0.2818 0.8327 0.0005 1
O O47 1 0.2923 0.4356 0.5341 1
O O48 1 0.3190 0.2149 0.4044 1
O O49 1 0.3261 0.6690 0.8164 1
O O50 1 0.3445 0.7013 0.2961 1
O O51 1 0.3661 0.4426 0.3019 1
O O52 1 0.3676 0.9668 0.2228 1
O O53 1 0.3909 0.9120 0.7847 1
O O54 1 0.3978 0.1583 0.8440 1
O O55 1 0.4108 0.4096 0.7394 1
O O56 1 0.4232 0.5703 0.1031 1
O O57 1 0.4686 0.2422 0.0957 1
O O58 1 0.4696 0.6585 0.5633 1
O O59 1 0.4783 0.0799 0.6203 1
O O60 1 0.5246 0.9124 0.3786 1
O O61 1 0.5305 0.7661 0.9053 1
O O62 1 0.5335 0.3492 0.4269 1
O O63 1 0.5816 0.4026 0.8921 1
O O64 1 0.5893 0.5863 0.2607 1
O O65 1 0.6017 0.0937 0.2209 1
O O66 1 0.6059 0.8518 0.1492 1
O O67 1 0.6205 0.5649 0.7075 1
O O68 1 0.6294 0.0360 0.7833 1
O O69 1 0.6707 0.3112 0.6885 1
O O70 1 0.6890 0.3284 0.1686 1
O O71 1 0.6915 0.7832 0.5968 1
O O72 1 0.7156 0.1517 0.9995 1
O O73 1 0.7173 0.5625 0.4786 1
O O74 1 0.7922 0.0650 0.5345 1
O O75 1 0.7924 0.6594 0.0023 1
O O76 1 0.8164 0.8326 0.8277 1
O O77 1 0.8198 0.2854 0.4039 1
O O78 1 0.8429 0.7985 0.2990 1
O O79 1 0.8639 0.0581 0.3025 1
O O80 1 0.8689 0.5301 0.2151 1
O O81 1 0.8890 0.3532 0.8583 1
O O82 1 0.8987 0.5945 0.7814 1
O O83 1 0.9093 0.0939 0.7404 1
O O84 1 0.9151 0.9278 0.1059 1
O O85 1 0.9669 0.4081 0.6293 1
O O86 1 0.9694 0.8422 0.5651 1
O O87 1 0.9700 0.2702 0.0901 1
] | 1.413 | 0.087 | 0.3814 | 0.0835 |
MP | B5F6 | data_[B40F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.5648]
_cell_length_b [6.5648]
_cell_length_c [28.0354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [B5F6]
_chemical_formula_sum '[B40 F48]'
_cell_volume [1208.2156]
_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
[
B B0 16 0.0808 0.0914 0.5239 1
B B1 16 0.2348 0.2521 0.2945 1
B B2 8 0.0000 0.0000 0.4188 1
F F3 16 0.0366 0.7208 0.9637 1
F F4 16 0.0762 0.2873 0.0661 1
F F5 16 0.1064 0.1387 0.3938 1
] | 3.297 | 0.169 | 0.5708 | 0.1378 |
MP | B4C | data_[B36C9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6459]
_cell_length_b [5.6459]
_cell_length_c [12.0946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B4C]
_chemical_formula_sum '[B36 C9]'
_cell_volume [333.8789]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 18 0.0014 0.5007 0.3072 1
B B1 18 0.1078 0.2156 0.8860 1
C C2 6 0.0000 0.0000 0.3898 1
C C3 3 -0.0000 -0.0000 0.5000 1
] | 1.515 | 0.081 | 0.3957 | 0.079 |
MP | CdSb5OF28 | data_[Cd4Sb20O4F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
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 [18.6035]
_cell_length_b [12.7837]
_cell_length_c [10.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdSb5OF28]
_chemical_formula_sum '[Cd4 Sb20 O4 F112]'
_cell_volume [2408.1849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2604 0.1430 0.8049 1
Sb Sb1 4 0.0963 0.2192 0.0262 1
Sb Sb2 4 0.1390 0.6312 0.2583 1
Sb Sb3 4 0.2920 0.0366 0.4101 1
Sb Sb4 4 0.3385 0.6021 0.4407 1
Sb Sb5 4 0.4304 0.2402 0.5965 1
O O6 4 0.0618 0.5484 0.8259 1
F F7 4 0.0118 0.2292 0.5929 1
F F8 4 0.0412 0.1524 0.8782 1
F F9 4 0.0419 0.5899 0.1900 1
F F10 4 0.0950 0.0940 0.1270 1
F F11 4 0.1024 0.1546 0.4286 1
F F12 4 0.1209 0.7218 0.7569 1
F F13 4 0.1250 0.6191 0.4361 1
F F14 4 0.1577 0.2181 0.6758 1
F F15 4 0.1651 0.6409 0.0862 1
F F16 4 0.1710 0.0132 0.7604 1
F F17 4 0.1860 0.1739 0.9654 1
F F18 4 0.2022 0.5253 0.8356 1
F F19 4 0.2447 0.6653 0.3266 1
F F20 4 0.2536 0.0903 0.5617 1
F F21 4 0.2648 0.1691 0.3257 1
F F22 4 0.2717 0.5022 0.4955 1
F F23 4 0.3195 0.6959 0.5732 1
F F24 4 0.3284 0.5807 0.0078 1
F F25 4 0.3349 0.5038 0.2930 1
F F26 4 0.3418 0.0035 0.2682 1
F F27 4 0.3498 0.1860 0.9952 1
F F28 4 0.3618 0.2057 0.7160 1
F F29 4 0.3842 0.7013 0.3448 1
F F30 4 0.3858 0.1121 0.4889 1
F F31 4 0.4230 0.5411 0.5310 1
F F32 4 0.4636 0.1422 0.1965 1
F F33 4 0.4839 0.2407 0.9552 1
F F34 4 0.4954 0.1410 0.6822 1
] | 0.024 | 0.0 | 0.0212 | 0.0 |
MP | BaHoFe4O7 | data_[Ba2Ho2Fe8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2891]
_cell_length_b [9.3500]
_cell_length_c [6.4084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaHoFe4O7]
_chemical_formula_sum '[Ba2 Ho2 Fe8 O14]'
_cell_volume [376.6794]
_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 0.2398 0.5026 0.7325 1
Ho Ho1 2 0.2546 0.7526 0.2507 1
Fe Fe2 2 0.0045 0.3684 0.2676 1
Fe Fe3 2 0.2307 0.1214 0.0063 1
Fe Fe4 2 0.2713 0.1261 0.4994 1
Fe Fe5 2 0.4779 0.3579 0.2179 1
O O6 2 0.0326 0.2747 0.5355 1
O O7 2 0.0498 0.7318 0.9506 1
O O8 2 0.2361 0.9911 0.2508 1
O O9 2 0.2388 0.5015 0.2586 1
O O10 2 0.2455 0.9896 0.7461 1
O O11 2 0.4438 0.2763 0.9363 1
O O12 2 0.4547 0.7269 0.5458 1
] | 0.079 | 0.015 | 0.0537 | 0.021 |
MP | MnAlB2(PbO4)2 | data_[Mn2Al2B4Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9933]
_cell_length_b [6.9817]
_cell_length_c [10.1115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnAlB2(PbO4)2]
_chemical_formula_sum '[Mn2 Al2 B4 Pb4 O16]'
_cell_volume [349.8650]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.5000 0.0000 0.0000 1
B B2 4 0.4957 0.7169 0.2366 1
Pb Pb3 4 0.0984 0.0569 0.3575 1
O O4 4 0.1527 0.1016 0.8925 1
O O5 4 0.2322 0.1669 0.1896 1
O O6 4 0.3646 0.6649 0.3091 1
O O7 4 0.3680 0.6866 0.5926 1
] | 0.291 | 0.002 | 0.1417 | 0.0042 |
MP | Li9Mn12Ni3O32 | data_[Li18Mn24Ni6O64]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.7221]
_cell_length_b [11.7459]
_cell_length_c [8.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li9Mn12Ni3O32]
_chemical_formula_sum '[Li18 Mn24 Ni6 O64]'
_cell_volume [1137.7860]
_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 0.1212 0.6240 0.3777 1
Li Li1 4 0.1218 0.3741 0.1195 1
Li Li2 4 0.1232 0.1223 0.3703 1
Li Li3 4 0.1278 0.8796 0.1279 1
Li Li4 2 0.0000 0.1258 0.0000 1
Mn Mn5 4 0.1258 0.2476 0.7484 1
Mn Mn6 4 0.1272 0.7505 0.7522 1
Mn Mn7 4 0.1281 0.0024 0.7501 1
Mn Mn8 4 0.2481 0.3731 0.4975 1
Mn Mn9 4 0.2499 0.6267 0.0040 1
Mn Mn10 2 0.0000 0.3712 0.5000 1
Mn Mn11 2 0.0000 0.6280 0.0000 1
Ni Ni12 4 0.1249 0.4993 0.7508 1
Ni Ni13 2 0.0000 0.8763 0.5000 1
O O14 4 0.0119 0.6364 0.7662 1
O O15 4 0.0119 0.3633 0.7332 1
O O16 4 0.0165 0.8779 0.7325 1
O O17 4 0.0226 0.1219 0.7456 1
O O18 4 0.1215 0.5207 1.0000 1
O O19 4 0.1225 0.4795 0.4998 1
O O20 4 0.1237 0.7408 0.9878 1
O O21 4 0.1254 0.2611 0.5087 1
O O22 4 0.1311 0.7601 0.5199 1
O O23 4 0.1340 0.9862 0.5130 1
O O24 4 0.1367 0.2417 0.9749 1
O O25 4 0.1388 0.0104 0.9794 1
O O26 4 0.2385 0.8742 0.7390 1
O O27 4 0.2397 0.1241 0.7589 1
O O28 4 0.2408 0.6342 0.7722 1
O O29 4 0.2412 0.3667 0.7269 1
] | 0.158 | 0.003 | 0.0909 | 0.0058 |
MP | K2NdNb5O15 | data_[K4Nd2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7851]
_cell_length_b [12.7851]
_cell_length_c [3.9674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2NdNb5O15]
_chemical_formula_sum '[K4 Nd2 Nb10 O30]'
_cell_volume [648.5065]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1699 0.3301 0.5000 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
Nb Nb2 8 0.0765 0.7867 0.0000 1
Nb Nb3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0007 0.3423 0.0000 1
O O5 8 0.0582 0.1316 0.0000 1
O O6 8 0.0790 0.8105 0.5000 1
O O7 4 0.2178 0.7178 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.853 | 0.02 | 0.4384 | 0.0264 |
MP | V2O2F3 | data_[V8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.9593]
_cell_length_b [5.1332]
_cell_length_c [7.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V2O2F3]
_chemical_formula_sum '[V8 O8 F12]'
_cell_volume [346.2934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1998 0.4877 0.3779 1
V V1 4 0.2935 0.0107 0.6193 1
O O2 4 0.2130 0.3111 0.6412 1
O O3 4 0.2880 0.1640 0.3527 1
F F4 4 0.1202 0.1820 0.9612 1
F F5 4 0.3736 0.3123 0.0411 1
F F6 4 0.4964 0.1114 0.7490 1
] | 1.275 | 0.079 | 0.3609 | 0.0775 |
MP | CsB3O5 | data_[Cs4B12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.1043]
_cell_length_b [8.5622]
_cell_length_c [9.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsB3O5]
_chemical_formula_sum '[Cs4 B12 O20]'
_cell_volume [519.4964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0098 0.7630 0.3632 1
B B1 4 0.0288 0.0707 0.6956 1
B B2 4 0.0626 0.8500 0.8574 1
B B3 4 0.2405 0.3724 0.4663 1
O O4 4 0.0534 0.2264 0.7197 1
O O5 4 0.0957 0.4356 0.5555 1
O O6 4 0.1283 0.5176 0.8971 1
O O7 4 0.1582 0.9656 0.7639 1
O O8 4 0.2436 0.7832 0.9378 1
] | 5.304 | 0.0 | 0.6879 | 0.0 |
MP | Na6Zn3As4H6O19 | data_[Na24Zn12As16H24O76]
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
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.3733]
_cell_length_b [12.3733]
_cell_length_c [12.3733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na6Zn3As4H6O19]
_chemical_formula_sum '[Na24 Zn12 As16 H24 O76]'
_cell_volume [1894.3270]
_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 12 0.0026 0.2529 0.5788 1
Na Na1 12 0.0045 0.7424 0.3261 1
Zn Zn2 12 0.0102 0.7522 0.6250 1
As As3 4 0.0172 0.9828 0.4828 1
As As4 4 0.0317 0.0317 0.0317 1
As As5 4 0.2210 0.2790 0.7210 1
As As6 4 0.2309 0.7309 0.7691 1
H H7 12 0.0403 0.1787 0.3803 1
H H8 12 0.0678 0.3013 0.3760 1
O O9 12 0.0053 0.2511 0.3792 1
O O10 12 0.0085 0.5463 0.3344 1
O O11 12 0.0573 0.4162 0.1168 1
O O12 12 0.0925 0.3087 0.7706 1
O O13 12 0.1282 0.6688 0.6957 1
O O14 4 0.0473 0.4527 0.5473 1
O O15 4 0.0618 0.5618 0.9382 1
O O16 4 0.1905 0.1905 0.1905 1
O O17 4 0.1998 0.8002 0.3002 1
] | 3.005 | 0.006 | 0.5486 | 0.0101 |
MP | Rb2HgF4 | data_[Rb4Hg2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6860]
_cell_length_b [4.6860]
_cell_length_c [13.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2HgF4]
_chemical_formula_sum '[Rb4 Hg2 F8]'
_cell_volume [306.0175]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3587 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1632 1
F F3 4 0.0000 0.5000 0.0000 1
] | 1.938 | 0.0 | 0.4482 | 0.0 |
MP | BaTe3H15(CN)3 | data_[Ba8Te24H120C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [28.0515]
_cell_length_b [7.3400]
_cell_length_c [15.9707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTe3H15(CN)3]
_chemical_formula_sum '[Ba8 Te24 H120 C24 N24]'
_cell_volume [2852.2917]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1897 0.2520 0.5897 1
Te Te1 8 0.1476 0.8713 0.7352 1
Te Te2 8 0.2067 0.0569 0.9151 1
Te Te3 8 0.2160 0.2436 0.1532 1
H H4 8 0.0103 0.1693 0.3882 1
H H5 8 0.0119 0.0603 0.8547 1
H H6 8 0.0405 0.7097 0.0754 1
H H7 8 0.0459 0.4709 0.6542 1
H H8 8 0.0461 0.1121 0.3261 1
H H9 8 0.0484 0.4468 0.3464 1
H H10 8 0.0563 0.5144 0.5551 1
H H11 8 0.0701 0.3476 0.8161 1
H H12 8 0.0777 0.3756 0.9328 1
H H13 8 0.0795 0.9971 0.0265 1
H H14 8 0.1100 0.0622 0.9674 1
H H15 8 0.1291 0.2727 0.7175 1
H H16 8 0.1358 0.3916 0.3608 1
H H17 8 0.1431 0.5135 0.2064 1
H H18 8 0.1632 0.4291 0.9296 1
C C19 8 0.0364 0.0657 0.3814 1
C C20 8 0.0635 0.5855 0.1114 1
C C21 8 0.0802 0.4470 0.8746 1
N N22 8 0.0877 0.0427 0.4734 1
N N23 8 0.1223 0.3726 0.6678 1
N N24 8 0.1346 0.4688 0.4134 1
] | 1.253 | 0.057 | 0.3575 | 0.0602 |
MP | CsCuSe4 | data_[Cs4Cu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5903]
_cell_length_b [9.2334]
_cell_length_c [14.5367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsCuSe4]
_chemical_formula_sum '[Cs4 Cu4 Se16]'
_cell_volume [750.3430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1845 0.5624 0.8282 1
Cu Cu1 4 0.0354 0.6357 0.5592 1
Se Se2 4 0.0809 0.0873 0.4398 1
Se Se3 4 0.1330 0.2036 0.0910 1
Se Se4 4 0.1608 0.3873 0.5884 1
Se Se5 4 0.1635 0.8704 0.3489 1
] | 1.105 | 0.0 | 0.3333 | 0.0 |
MP | Ba2ZrC8O19 | data_[Ba4Zr2C16O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8677]
_cell_length_b [9.2087]
_cell_length_c [15.6147]
_cell_angle_alpha [100.3102]
_cell_angle_beta [99.3004]
_cell_angle_gamma [114.1564]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2ZrC8O19]
_chemical_formula_sum '[Ba4 Zr2 C16 O38]'
_cell_volume [1104.7864]
_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 0.0238 0.7747 0.0528 1
Ba Ba1 2 0.2344 0.4839 0.4704 1
Zr Zr2 2 0.3868 0.1348 0.7714 1
C C3 2 0.1534 0.9823 0.8871 1
C C4 2 0.2160 0.7993 0.6267 1
C C5 2 0.2332 0.2893 0.6439 1
C C6 2 0.2638 0.5953 0.1143 1
C C7 2 0.2745 0.8992 0.8939 1
C C8 2 0.3781 0.5050 0.1075 1
C C9 2 0.4108 0.8534 0.6426 1
C C10 2 0.4113 0.3262 0.6268 1
O O11 2 0.0261 0.9360 0.9181 1
O O12 2 0.1058 0.5175 0.0829 1
O O13 2 0.1123 0.6642 0.5699 1
O O14 2 0.1208 0.8790 0.2563 1
O O15 2 0.1429 0.3418 0.6025 1
O O16 2 0.1744 0.8985 0.6735 1
O O17 2 0.1967 0.1012 0.8489 1
O O18 2 0.1973 0.2040 0.7006 1
O O19 2 0.2184 0.4760 0.8732 1
O O20 2 0.2510 0.7958 0.9376 1
O O21 2 0.3108 0.3578 0.0640 1
O O22 2 0.3434 0.1061 0.1264 1
O O23 2 0.3446 0.7525 0.1519 1
O O24 2 0.3899 0.9535 0.8511 1
O O25 2 0.4569 0.4042 0.5696 1
O O26 2 0.4597 0.7604 0.6001 1
O O27 2 0.4636 0.3977 0.8504 1
O O28 2 0.4962 0.0054 0.3001 1
O O29 2 0.4999 0.2732 0.6728 1
] | 0.417 | 0.543 | 0.1817 | 0.3121 |
MP | Sr2UCrO6 | data_[Sr8U4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2702]
_cell_length_b [8.2702]
_cell_length_c [8.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2UCrO6]
_chemical_formula_sum '[Sr8 U4 Cr4 O24]'
_cell_volume [565.6470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
U U1 4 0.0000 0.0000 0.0000 1
Cr Cr2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2576 1
] | 0.976 | 0.028 | 0.3105 | 0.0345 |
MP | Li4MnFe3(PO4)4 | data_[Li8Mn2Fe6P8O32]
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
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 [Pc]
_cell_length_a [7.7453]
_cell_length_b [10.5149]
_cell_length_c [7.7355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4MnFe3(PO4)4]
_chemical_formula_sum '[Li8 Mn2 Fe6 P8 O32]'
_cell_volume [611.0352]
_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 0.2496 0.2499 0.2501 1
Li Li1 2 0.5003 0.2495 0.0000 1
Li Li2 2 0.7505 0.2490 0.7501 1
Li Li3 2 0.9999 0.2494 0.5000 1
Mn Mn4 2 0.6143 0.4674 0.3647 1
Fe Fe5 2 0.1133 0.4672 0.8631 1
Fe Fe6 2 0.3871 0.0325 0.6375 1
Fe Fe7 2 0.8881 0.0325 0.1376 1
P P8 2 0.1663 0.1540 0.9162 1
P P9 2 0.3312 0.3446 0.5831 1
P P10 2 0.6665 0.1530 0.4166 1
P P11 2 0.8355 0.3439 0.0836 1
O O12 2 0.0052 0.1507 0.7550 1
O O13 2 0.1320 0.0842 0.0850 1
O O14 2 0.1636 0.4146 0.6193 1
O O15 2 0.2281 0.2912 0.9780 1
O O16 2 0.2706 0.2070 0.5223 1
O O17 2 0.3350 0.0841 0.8819 1
O O18 2 0.3626 0.4145 0.4136 1
O O19 2 0.4936 0.3482 0.7427 1
O O20 2 0.5053 0.1508 0.2553 1
O O21 2 0.6316 0.0832 0.5850 1
O O22 2 0.6659 0.4133 0.1151 1
O O23 2 0.7287 0.2899 0.4789 1
O O24 2 0.7736 0.2067 0.0219 1
O O25 2 0.8349 0.0834 0.3817 1
O O26 2 0.8716 0.4135 0.9154 1
O O27 2 0.9950 0.3482 0.2460 1
] | 3.941 | 0.013 | 0.6141 | 0.0188 |
MP | CaGd2(GeO3)4 | data_[Ca4Gd8Ge16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [14.3656]
_cell_length_b [14.4277]
_cell_length_c [5.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CaGd2(GeO3)4]
_chemical_formula_sum '[Ca4 Gd8 Ge16 O48]'
_cell_volume [1065.5789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1
Gd Gd1 4 0.2500 0.0000 0.5000 1
Gd Gd2 4 0.2500 0.2500 0.5000 1
Ge Ge3 16 0.1128 0.1358 0.9985 1
O O4 16 0.1204 0.0567 0.7448 1
O O5 16 0.1924 0.3662 0.2552 1
O O6 8 0.0000 0.1293 0.1567 1
O O7 8 0.1238 0.2500 0.8410 1
] | 3.16 | 0.0 | 0.5606 | 0.0 |
MP | P2O5 | data_[P8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6502]
_cell_length_b [4.9403]
_cell_length_c [7.3871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P2O5]
_chemical_formula_sum '[P8 O20]'
_cell_volume [352.1813]
_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 0.1055 0.7500 0.8492 1
P P1 4 0.2496 0.2500 0.7131 1
O O2 8 0.1462 0.5013 0.7237 1
O O3 4 0.0400 0.2500 0.0956 1
O O4 4 0.1338 0.7500 0.3380 1
O O5 4 0.2230 0.7500 0.0000 1
] | 4.837 | 0.0 | 0.6648 | 0.0 |
MP | Li2Cr(Si2O5)3 | data_[Li8Cr4Si24O60]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.0128]
_cell_length_b [10.0128]
_cell_length_c [14.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Li2Cr(Si2O5)3]
_chemical_formula_sum '[Li8 Cr4 Si24 O60]'
_cell_volume [1236.3435]
_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 6 0.0000 0.4998 0.0000 1
Li Li1 2 0.3333 0.6667 0.7500 1
Cr Cr2 4 0.3333 0.6667 0.0016 1
Si Si3 12 0.1268 0.7651 0.1392 1
Si Si4 12 0.1271 0.3611 0.6384 1
O O5 12 0.0514 0.2851 0.1167 1
O O6 12 0.0517 0.7677 0.6149 1
O O7 12 0.1689 0.6577 0.0753 1
O O8 12 0.1703 0.5139 0.5779 1
O O9 6 0.1409 0.7345 0.2500 1
O O10 6 0.1543 0.4189 0.7500 1
] | 1.326 | 0.04 | 0.3686 | 0.0456 |
MP | NiC2(SN)2 | data_[Ni2C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4213]
_cell_length_b [3.6991]
_cell_length_c [6.5075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiC2(SN)2]
_chemical_formula_sum '[Ni2 C4 S4 N4]'
_cell_volume [242.2462]
_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
C C1 4 0.2371 0.0000 0.8021 1
S S2 4 0.1153 0.5000 0.2444 1
N N3 4 0.1338 0.0000 0.8439 1
] | 0.131 | 0.233 | 0.079 | 0.1743 |
MP | Sr3Fe2O5 | data_[Sr6Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5320]
_cell_length_b [4.0223]
_cell_length_c [21.2136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3Fe2O5]
_chemical_formula_sum '[Sr6 Fe4 O10]'
_cell_volume [301.3757]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3116 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0969 1
O O3 4 0.0000 0.0000 0.1932 1
O O4 4 0.0000 0.5000 0.0962 1
O O5 2 0.0000 0.0000 0.0000 1
] | 0.645 | 0.02 | 0.2416 | 0.0264 |
MP | Ba3(GaS3)2 | data_[Ba12Ga8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1714]
_cell_length_b [14.5852]
_cell_length_c [9.2297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3(GaS3)2]
_chemical_formula_sum '[Ba12 Ga8 S24]'
_cell_volume [1234.0599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0962 0.3621 0.0094 1
Ba Ba1 4 0.0000 0.0354 0.2500 1
Ga Ga2 8 0.1828 0.1629 0.5677 1
S S3 8 0.0611 0.1413 0.9593 1
S S4 8 0.1802 0.4509 0.3325 1
S S5 8 0.2223 0.3079 0.6653 1
] | 2.678 | 0.0 | 0.5215 | 0.0 |
MP | CsNd(PO3)4 | data_[Cs4Nd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
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 [10.6261]
_cell_length_b [9.1541]
_cell_length_c [13.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsNd(PO3)4]
_chemical_formula_sum '[Cs4 Nd4 P16 O48]'
_cell_volume [1060.7822]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2248 0.0657 0.0392 1
Nd Nd1 4 0.3167 0.7260 0.8186 1
P P2 4 0.0330 0.0302 0.2850 1
P P3 4 0.2001 0.6039 0.0254 1
P P4 4 0.3248 0.1751 0.3639 1
P P5 4 0.3857 0.0929 0.7413 1
O O6 4 0.0462 0.5392 0.9046 1
O O7 4 0.0762 0.5803 0.7248 1
O O8 4 0.1214 0.5978 0.2930 1
O O9 4 0.1597 0.1599 0.3442 1
O O10 4 0.1622 0.7066 0.0936 1
O O11 4 0.2660 0.0493 0.5997 1
O O12 4 0.2786 0.2063 0.7559 1
O O13 4 0.2996 0.6594 0.9865 1
O O14 4 0.3674 0.0355 0.3308 1
O O15 4 0.4222 0.5369 0.3230 1
O O16 4 0.4279 0.2445 0.4871 1
O O17 4 0.4860 0.6764 0.7478 1
] | 5.591 | 0.01 | 0.7012 | 0.0152 |
MP | BNCl2 | data_[B9N9Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [9.1056]
_cell_length_b [9.1056]
_cell_length_c [11.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BNCl2]
_chemical_formula_sum '[B9 N9 Cl18]'
_cell_volume [805.6367]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 9 0.1842 0.0638 0.9984 1
N N1 9 0.0611 0.8846 0.9992 1
Cl Cl2 9 0.0688 0.4718 0.3286 1
Cl Cl3 9 0.1339 0.7438 0.0001 1
] | 2.837 | 0.244 | 0.535 | 0.1802 |
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