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 | TbSi4B18C | data_[Tb4Si16B72C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3094]
_cell_length_b [10.0196]
_cell_length_c [7.9107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbSi4B18C]
_chemical_formula_sum '[Tb4 Si16 B72 C4]'
_cell_volume [942.4471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2500 0.2500 0.5000 1
Si Si1 8 0.0385 0.3071 0.2548 1
Si Si2 4 0.0713 0.5000 0.4279 1
Si Si3 4 0.2359 0.5000 0.6618 1
B B4 8 0.0344 0.1436 0.4129 1
B B5 8 0.1087 0.0896 0.6282 1
B B6 8 0.1188 0.2959 0.8947 1
B B7 8 0.1419 0.1297 0.9880 1
B B8 8 0.1579 0.2818 0.1244 1
B B9 8 0.1961 0.1758 0.8028 1
B B10 8 0.2132 0.4148 0.0215 1
B B11 8 0.2390 0.3460 0.8271 1
B B12 4 0.0120 0.0000 0.7302 1
B B13 4 0.1238 0.0000 0.4380 1
C C14 4 0.0513 0.0000 0.9494 1
] | 1.447 | 0.0 | 0.3863 | 0.0 |
MP | Co2Bi11O20 | data_[Co2Bi11O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7422]
_cell_length_b [8.8355]
_cell_length_c [8.8413]
_cell_angle_alpha [110.5326]
_cell_angle_beta [108.7014]
_cell_angle_gamma [107.9578]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2Bi11O20]
_chemical_formula_sum '[Co2 Bi11 O20]'
_cell_volume [533.2703]
_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
[
Co Co0 1 0.0040 0.0182 0.0288 1
Co Co1 1 0.8054 0.0947 0.3328 1
Bi Bi2 1 0.1362 0.3156 0.8214 1
Bi Bi3 1 0.1490 0.4855 0.2941 1
Bi Bi4 1 0.1884 0.8615 0.6942 1
Bi Bi5 1 0.2945 0.1523 0.4861 1
Bi Bi6 1 0.3196 0.8316 0.1317 1
Bi Bi7 1 0.4986 0.6594 0.8039 1
Bi Bi8 1 0.5045 0.3042 0.1612 1
Bi Bi9 1 0.6506 0.7968 0.5054 1
Bi Bi10 1 0.7035 0.1928 0.8572 1
Bi Bi11 1 0.8183 0.4842 0.6491 1
Bi Bi12 1 0.8597 0.7146 0.1979 1
O O13 1 0.0129 0.8118 0.0193 1
O O14 1 0.1193 0.7439 0.3570 1
O O15 1 0.2211 0.2152 0.2189 1
O O16 1 0.2286 0.6109 0.8730 1
O O17 1 0.2704 0.3859 0.6218 1
O O18 1 0.3503 0.1230 0.7406 1
O O19 1 0.3745 0.6068 0.2568 1
O O20 1 0.3803 0.7608 0.6408 1
O O21 1 0.3822 0.9964 0.9952 1
O O22 1 0.6133 0.6040 0.6098 1
O O23 1 0.6172 0.8735 0.2311 1
O O24 1 0.6379 0.3562 0.7305 1
O O25 1 0.6672 0.2593 0.3592 1
O O26 1 0.7331 0.3800 0.1008 1
O O27 1 0.7697 0.6493 0.3891 1
O O28 1 0.8294 0.0595 0.0835 1
O O29 1 0.8849 0.2342 0.5997 1
O O30 1 0.9784 0.0125 0.8146 1
O O31 1 0.9984 0.3909 0.9918 1
O O32 1 0.9987 0.0148 0.4025 1
] | 1.051 | 0.062 | 0.324 | 0.0643 |
MP | SrUO4 | data_[Sr3U3O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9457]
_cell_length_b [3.9457]
_cell_length_c [18.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrUO4]
_chemical_formula_sum '[Sr3 U3 O12]'
_cell_volume [253.0767]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 -0.0000 0.5000 1
U U1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1061 1
O O3 6 0.0000 0.0000 0.3590 1
] | 1.979 | 0.0 | 0.4528 | 0.0 |
MP | ErC3O8 | data_[Er4C12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2404]
_cell_length_b [8.3966]
_cell_length_c [12.7043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ErC3O8]
_chemical_formula_sum '[Er4 C12 O32]'
_cell_volume [772.3620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2352 0.0278 0.2010 1
C C1 4 0.0230 0.6433 0.7407 1
C C2 4 0.0475 0.2264 0.4006 1
C C3 4 0.0857 0.7858 0.4554 1
O O4 4 0.0099 0.7007 0.3964 1
O O5 4 0.0321 0.5392 0.8158 1
O O6 4 0.0438 0.8470 0.1328 1
O O7 4 0.0677 0.1003 0.3426 1
O O8 4 0.1189 0.2275 0.4916 1
O O9 4 0.1332 0.1503 0.8111 1
O O10 4 0.1601 0.8702 0.5150 1
O O11 4 0.1604 0.7335 0.7188 1
] | 0.222 | 0.062 | 0.1167 | 0.0643 |
MP | Li5H9Pt2 | data_[Li20H36Pt8]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.3511]
_cell_length_b [8.3511]
_cell_length_c [8.5115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Li5H9Pt2]
_chemical_formula_sum '[Li20 H36 Pt8]'
_cell_volume [593.5969]
_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 16 0.1497 0.3503 0.1587 1
Li Li1 4 0.0000 0.0000 0.0000 1
H H2 32 0.0742 0.2275 0.3649 1
H H3 4 0.0000 0.5000 0.0000 1
Pt Pt4 8 0.1574 0.3426 0.5000 1
] | 0.136 | 0.0 | 0.0813 | 0.0 |
MP | Th(PS3)2 | data_[Th2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [7.1145]
_cell_length_b [7.1145]
_cell_length_c [9.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Th(PS3)2]
_chemical_formula_sum '[Th2 P4 S12]'
_cell_volume [501.2582]
_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
[
Th Th0 2 0.0000 0.0000 0.2500 1
P P1 4 0.0594 0.3500 0.5000 1
S S2 8 0.2093 0.3213 0.3281 1
S S3 4 0.1727 0.8232 0.5000 1
] | 2.448 | 0.0 | 0.5007 | 0.0 |
MP | MnTlCl3 | data_[Mn4Tl4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1249]
_cell_length_b [10.1682]
_cell_length_c [7.1425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnTlCl3]
_chemical_formula_sum '[Mn4 Tl4 Cl12]'
_cell_volume [517.4532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0144 0.2500 0.9996 1
Cl Cl2 8 0.2196 0.5188 0.2194 1
Cl Cl3 4 0.0022 0.7500 0.5382 1
] | 1.286 | 0.024 | 0.3626 | 0.0305 |
MP | Li4MnCr2Fe3(PO4)6 | data_[Li4Mn1Cr2Fe3P6O24]
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
Cr 1.6600 1.4000 0.9400
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 [8.3755]
_cell_length_b [8.5680]
_cell_length_c [8.7018]
_cell_angle_alpha [62.7952]
_cell_angle_beta [63.5935]
_cell_angle_gamma [63.9020]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnCr2Fe3(PO4)6]
_chemical_formula_sum '[Li4 Mn1 Cr2 Fe3 P6 O24]'
_cell_volume [474.9810]
_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 0.1496 0.7498 0.3442 1
Li Li1 1 0.2509 0.6409 0.8583 1
Li Li2 1 0.3514 0.1561 0.7492 1
Li Li3 1 0.7468 0.3421 0.1603 1
Mn Mn4 1 0.1526 0.1572 0.1607 1
Cr Cr5 1 0.5031 0.5017 0.4941 1
Cr Cr6 1 0.9962 0.0054 0.0001 1
Fe Fe7 1 0.3490 0.3425 0.3440 1
Fe Fe8 1 0.6489 0.6464 0.6439 1
Fe Fe9 1 0.8523 0.8576 0.8516 1
P P10 1 0.0548 0.4605 0.7516 1
P P11 1 0.2507 0.9375 0.5592 1
P P12 1 0.4441 0.7474 0.0382 1
P P13 1 0.5679 0.2474 0.9425 1
P P14 1 0.7494 0.0449 0.4587 1
P P15 1 0.9334 0.5602 0.2519 1
O O16 1 0.0319 0.6048 0.8250 1
O O17 1 0.0643 0.2651 0.8977 1
O O18 1 0.0951 0.5248 0.3147 1
O O19 1 0.1002 0.9103 0.7522 1
O O20 1 0.1904 0.9604 0.4062 1
O O21 1 0.2485 0.8993 0.0647 1
O O22 1 0.2504 0.4365 0.6008 1
O O23 1 0.3102 0.0971 0.5295 1
O O24 1 0.4021 0.7422 0.5881 1
O O25 1 0.4090 0.1829 0.9709 1
O O26 1 0.4336 0.5975 0.2288 1
O O27 1 0.4657 0.6793 0.8915 1
O O28 1 0.5413 0.3033 0.0994 1
O O29 1 0.5762 0.4107 0.7599 1
O O30 1 0.5980 0.2388 0.4376 1
O O31 1 0.6080 0.8193 0.9787 1
O O32 1 0.6729 0.8904 0.5040 1
O O33 1 0.7420 0.5820 0.4068 1
O O34 1 0.7606 0.0923 0.9200 1
O O35 1 0.8212 0.0017 0.6124 1
O O36 1 0.8941 0.5242 0.6763 1
O O37 1 0.8996 0.0639 0.2681 1
O O38 1 0.9296 0.7462 0.0887 1
O O39 1 0.9542 0.4068 0.1924 1
] | 1.151 | 0.107 | 0.3411 | 0.0978 |
MP | LiPr(SO4)2 | data_[Li4Pr4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
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 [13.8754]
_cell_length_b [6.7855]
_cell_length_c [7.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiPr(SO4)2]
_chemical_formula_sum '[Li4 Pr4 S8 O32]'
_cell_volume [646.7716]
_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 0.4459 0.2462 0.4565 1
Pr Pr1 4 0.1840 0.6111 0.3456 1
S S2 4 0.1048 0.0718 0.3066 1
S S3 4 0.3826 0.5960 0.1835 1
O O4 4 0.0021 0.6120 0.2616 1
O O5 4 0.1276 0.5533 0.9867 1
O O6 4 0.1388 0.5548 0.6615 1
O O7 4 0.1623 0.2436 0.8420 1
O O8 4 0.3027 0.7459 0.6448 1
O O9 4 0.3552 0.0318 0.8360 1
O O10 4 0.3787 0.0121 0.5040 1
O O11 4 0.4820 0.6861 0.2623 1
] | 5.395 | 0.0 | 0.6922 | 0.0 |
MP | Li2V3CrO8 | data_[Li8V12Cr4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3511]
_cell_length_b [5.9431]
_cell_length_c [10.4238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V3CrO8]
_chemical_formula_sum '[Li8 V12 Cr4 O32]'
_cell_volume [601.0417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1881 0.2546 0.3133 1
V V1 4 0.0000 0.0000 0.0000 1
V V2 4 0.0000 0.5000 0.0000 1
V V3 4 0.2500 0.2500 0.0000 1
Cr Cr4 4 0.0000 0.2351 0.7500 1
O O5 8 0.1043 0.2334 0.6170 1
O O6 8 0.1214 0.0161 0.8867 1
O O7 8 0.1217 0.2481 0.1073 1
O O8 8 0.1250 0.5367 0.3839 1
] | 1.11 | 0.004 | 0.3342 | 0.0073 |
MP | LaAsO4 | data_[La4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8524]
_cell_length_b [7.3022]
_cell_length_c [8.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaAsO4]
_chemical_formula_sum '[La4 As4 O16]'
_cell_volume [344.0067]
_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 0.1880 0.6529 0.2839 1
As As1 4 0.3079 0.1621 0.1961 1
O O2 4 0.1051 0.1586 0.6082 1
O O3 4 0.1728 0.5033 0.7461 1
O O4 4 0.3467 0.1054 0.0192 1
O O5 4 0.3979 0.7126 0.1181 1
] | 4.002 | 0.0 | 0.6179 | 0.0 |
MP | Pd(PbCl3)2 | data_[Pd2Pb4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2043]
_cell_length_b [6.5311]
_cell_length_c [8.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(PbCl3)2]
_chemical_formula_sum '[Pd2 Pb4 Cl12]'
_cell_volume [491.4260]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.2829 0.5426 0.1241 1
Cl Cl2 4 0.0596 0.7035 0.8585 1
Cl Cl3 4 0.2367 0.1226 0.9700 1
Cl Cl4 4 0.4396 0.6481 0.8332 1
] | 1.538 | 0.0 | 0.3988 | 0.0 |
MP | Rb2NaRhF6 | data_[Rb8Na4Rh4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6652]
_cell_length_b [8.6652]
_cell_length_c [8.6652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaRhF6]
_chemical_formula_sum '[Rb8 Na4 Rh4 F24]'
_cell_volume [650.6271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2334 1
] | 1.957 | 0.0 | 0.4504 | 0.0 |
MP | CaAs | data_[Ca8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.3141]
_cell_length_b [7.9819]
_cell_length_c [13.5854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaAs]
_chemical_formula_sum '[Ca8 As8]'
_cell_volume [576.2405]
_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
[
Ca Ca0 8 0.1161 0.3064 0.9233 1
As As1 8 0.1120 0.0355 0.0813 1
] | 0.311 | 0.357 | 0.1485 | 0.2357 |
MP | GaFeRu2 | data_[Ga2Fe2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2516]
_cell_length_b [11.8788]
_cell_length_c [14.5381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [GaFeRu2]
_chemical_formula_sum '[Ga2 Fe2 Ru4]'
_cell_volume [1597.7113]
_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
[
Ga Ga0 2 0.0000 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.2424 0.0000 0.0000 1
] | 0.01 | 3.276 | 0.0106 | 0.8211 |
MP | Cs2KInBr6 | data_[Cs8K4In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7725]
_cell_length_b [11.7725]
_cell_length_c [11.7725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KInBr6]
_chemical_formula_sum '[Cs8 K4 In4 Br24]'
_cell_volume [1631.5848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2304 1
] | 2.358 | 0.0 | 0.4921 | 0.0 |
MP | Ag2BrNO3 | data_[Ag8Br4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9057]
_cell_length_b [5.1569]
_cell_length_c [13.2608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ag2BrNO3]
_chemical_formula_sum '[Ag8 Br4 N4 O12]'
_cell_volume [472.2407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1459 0.7500 0.2547 1
Ag Ag1 4 0.2479 0.2500 0.0312 1
Br Br2 4 0.1120 0.2500 0.5918 1
N N3 4 0.1437 0.7500 0.8523 1
O O4 8 0.0703 0.5370 0.8824 1
O O5 4 0.2132 0.2500 0.2926 1
] | 1.605 | 0.02 | 0.4077 | 0.0264 |
MP | Mg2Cr3CoS8 | data_[Mg6Cr9Co3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1599]
_cell_length_b [7.1599]
_cell_length_c [17.5071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Cr3CoS8]
_chemical_formula_sum '[Mg6 Cr9 Co3 S24]'
_cell_volume [777.2499]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1250 1
Cr Cr1 9 0.0000 0.5000 0.0000 1
Co Co2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0443 0.5222 0.2508 1
S S4 6 0.0000 0.0000 0.2630 1
] | 0.58 | 0.059 | 0.2258 | 0.0618 |
MP | K3Lu(BO3)2 | data_[K6Lu2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.7838]
_cell_length_b [9.3303]
_cell_length_c [5.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [K3Lu(BO3)2]
_chemical_formula_sum '[K6 Lu2 B4 O12]'
_cell_volume [349.0196]
_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 0.2326 0.1677 0.5000 1
K K1 2 0.0000 0.5000 0.5000 1
Lu Lu2 2 0.0000 0.0000 0.0000 1
B B3 4 0.2360 0.8340 0.5000 1
O O4 8 0.1975 0.9040 0.2812 1
O O5 4 0.1895 0.1944 0.0000 1
] | 3.267 | 0.0 | 0.5686 | 0.0 |
MP | Cd2P3Br | data_[Cd8P12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2208]
_cell_length_b [9.2250]
_cell_length_c [7.6524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2P3Br]
_chemical_formula_sum '[Cd8 P12 Br4]'
_cell_volume [571.3652]
_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 8 0.2463 0.3518 0.7793 1
P P1 8 0.1129 0.4543 0.4599 1
P P2 4 0.0000 0.3050 0.2500 1
Br Br3 4 0.0000 0.1258 0.7500 1
] | 1.158 | 0.008 | 0.3422 | 0.0128 |
MP | Ca7PbN6 | data_[Ca28Pb4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.4267]
_cell_length_b [12.0712]
_cell_length_c [12.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca7PbN6]
_chemical_formula_sum '[Ca28 Pb4 N24]'
_cell_volume [988.5489]
_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 16 0.1227 0.2198 0.1278 1
Ca Ca1 8 0.2108 0.4493 0.0000 1
Ca Ca2 4 0.0000 0.5000 0.2500 1
Pb Pb3 4 0.0000 0.0000 0.2500 1
N N4 16 0.2116 0.1197 0.3236 1
N N5 8 0.1286 0.3527 0.5000 1
] | 0.91 | 0.103 | 0.298 | 0.095 |
MP | Al4Zn4P8H13N3O32 | data_[Al4Zn4P8H13N3O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0029]
_cell_length_b [9.4922]
_cell_length_c [9.5009]
_cell_angle_alpha [89.7014]
_cell_angle_beta [82.4867]
_cell_angle_gamma [81.6983]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al4Zn4P8H13N3O32]
_chemical_formula_sum '[Al4 Zn4 P8 H13 N3 O32]'
_cell_volume [796.4413]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0648 0.7943 0.0496 1
Al Al1 1 0.3871 0.4306 0.3143 1
Al Al2 1 0.6117 0.5676 0.6895 1
Al Al3 1 0.8892 0.3097 0.4207 1
Zn Zn4 1 0.1265 0.6829 0.5542 1
Zn Zn5 1 0.4482 0.9574 0.2048 1
Zn Zn6 1 0.5591 0.0430 0.7922 1
Zn Zn7 1 0.9360 0.2207 0.9724 1
P P8 1 0.0364 0.5678 0.2886 1
P P9 1 0.0941 0.0825 0.2108 1
P P10 1 0.4116 0.7906 0.9158 1
P P11 1 0.4725 0.7069 0.4374 1
P P12 1 0.5470 0.2931 0.5550 1
P P13 1 0.5844 0.2173 0.0854 1
P P14 1 0.9180 0.9250 0.8003 1
P P15 1 0.9562 0.4420 0.7043 1
H H16 1 0.1479 0.9066 0.6799 1
H H17 1 0.1759 0.4084 0.8687 1
H H18 1 0.2555 0.3636 0.0164 1
H H19 1 0.2709 0.5246 0.9426 1
H H20 1 0.3692 0.3750 0.8641 1
H H21 1 0.6232 0.6228 0.1265 1
H H22 1 0.6759 0.8886 0.4083 1
H H23 1 0.7196 0.4620 0.0623 1
H H24 1 0.7362 0.6166 0.9710 1
H H25 1 0.7695 0.9482 0.5358 1
H H26 1 0.7781 0.0241 0.3741 1
H H27 1 0.8137 0.5885 0.1204 1
H H28 1 0.8692 0.8579 0.3943 1
N N29 1 0.2681 0.4181 0.9227 1
N N30 1 0.7225 0.5729 0.0701 1
N N31 1 0.7736 0.9305 0.4280 1
O O32 1 0.0061 0.6895 0.3986 1
O O33 1 0.0164 0.6364 0.1407 1
O O34 1 0.0367 0.9427 0.1641 1
O O35 1 0.0523 0.8723 0.6671 1
O O36 1 0.0893 0.5246 0.6660 1
O O37 1 0.1022 0.1867 0.0864 1
O O38 1 0.1963 0.4834 0.2865 1
O O39 1 0.2444 0.0455 0.2685 1
O O40 1 0.2503 0.7452 0.9620 1
O O41 1 0.3220 0.7376 0.5347 1
O O42 1 0.3994 0.9182 0.8159 1
O O43 1 0.4101 0.3367 0.4718 1
O O44 1 0.4620 0.3400 0.1564 1
O O45 1 0.4676 0.5893 0.3238 1
O O46 1 0.4856 0.8168 0.0477 1
O O47 1 0.5052 0.6547 0.8397 1
O O48 1 0.5205 0.8382 0.3599 1
O O49 1 0.5326 0.1846 0.9428 1
O O50 1 0.5387 0.4047 0.6774 1
O O51 1 0.5418 0.1454 0.6142 1
O O52 1 0.6002 0.0871 0.1822 1
O O53 1 0.6013 0.6560 0.5283 1
O O54 1 0.6939 0.3003 0.4496 1
O O55 1 0.7335 0.2842 0.0657 1
O O56 1 0.7695 0.9245 0.7411 1
O O57 1 0.8014 0.5431 0.7223 1
O O58 1 0.9203 0.4617 0.3149 1
O O59 1 0.9377 0.8137 0.9197 1
O O60 1 0.9518 0.3293 0.5866 1
O O61 1 0.9583 0.0665 0.8396 1
O O62 1 0.9712 0.1489 0.3340 1
O O63 1 0.9828 0.3750 0.8473 1
] | 4.307 | 0.022 | 0.636 | 0.0285 |
MP | La2Cd2O5 | data_[La8Cd8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2214]
_cell_length_b [16.0482]
_cell_length_c [6.0228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2Cd2O5]
_chemical_formula_sum '[La8 Cd8 O20]'
_cell_volume [601.3303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0621 0.6158 0.5073 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0723 0.7500 0.0236 1
O O3 8 0.0735 0.1403 0.1353 1
O O4 8 0.1875 0.0352 0.6835 1
O O5 4 0.0723 0.2500 0.6214 1
] | 1.302 | 0.08 | 0.365 | 0.0783 |
MP | Ba(Si3N4)2 | data_[Ba2Si12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.9921]
_cell_length_b [9.4248]
_cell_length_c [4.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba(Si3N4)2]
_chemical_formula_sum '[Ba2 Si12 N16]'
_cell_volume [366.9524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.1662 1
Si Si1 8 0.2012 0.3395 0.1519 1
Si Si2 4 0.0000 0.3717 0.6474 1
N N3 8 0.1796 0.2982 0.8003 1
N N4 4 0.0000 0.3180 0.3020 1
N N5 4 0.2143 0.0000 0.7075 1
] | 3.26 | 0.0 | 0.5681 | 0.0 |
MP | AsCF3 | data_[As8C8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [10.7135]
_cell_length_b [10.7135]
_cell_length_c [6.4873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [AsCF3]
_chemical_formula_sum '[As8 C8 F24]'
_cell_volume [744.6104]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 8 0.0000 0.1555 0.4345 1
C C1 8 0.0000 0.2610 0.6989 1
F F2 16 0.1028 0.3366 0.7013 1
F F3 8 0.0000 0.1960 0.8801 1
] | 3.319 | 0.493 | 0.5724 | 0.293 |
MP | Fe2OF3 | data_[Fe8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5283]
_cell_length_b [6.0515]
_cell_length_c [4.9397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe8 O4 F12]'
_cell_volume [314.7146]
_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 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2397 0.7500 0.9875 1
O O2 4 0.0760 0.2500 0.3311 1
F F3 8 0.1634 0.5073 0.7332 1
F F4 4 0.0846 0.7500 0.2608 1
] | 1.671 | 0.094 | 0.4162 | 0.0886 |
MP | CaLa2ZrO6 | data_[Ca4La8Zr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4582]
_cell_length_b [8.4582]
_cell_length_c [8.4582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaLa2ZrO6]
_chemical_formula_sum '[Ca4 La8 Zr4 O24]'
_cell_volume [605.0999]
_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
La La1 8 0.2500 0.2500 0.2500 1
Zr Zr2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2436 1
] | 2.25 | 0.407 | 0.4815 | 0.2578 |
MP | TeO3 | data_[Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.2189]
_cell_length_b [4.9260]
_cell_length_c [8.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TeO3]
_chemical_formula_sum '[Te4 O12]'
_cell_volume [217.6300]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2500 0.0000 0.0925 1
O O1 8 0.0647 0.7127 0.5738 1
O O2 4 0.1114 0.7500 0.2500 1
] | 0.978 | 0.021 | 0.3108 | 0.0275 |
MP | Cs2NaCoF6 | data_[Cs12Na6Co6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2780]
_cell_length_b [6.2780]
_cell_length_c [30.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2NaCoF6]
_chemical_formula_sum '[Cs12 Na6 Co6 F36]'
_cell_volume [1042.0382]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1278 1
Cs Cs1 6 0.0000 0.0000 0.2835 1
Na Na2 6 0.0000 0.0000 0.4044 1
Co Co3 3 -0.0000 -0.0000 0.5000 1
Co Co4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0467 0.5234 0.7019 1
F F6 18 0.0554 0.5277 0.1298 1
] | 2.801 | 0.0 | 0.532 | 0.0 |
MP | XeIF7 | data_[Xe4I4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.8509]
_cell_length_b [7.8509]
_cell_length_c [11.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [XeIF7]
_chemical_formula_sum '[Xe4 I4 F28]'
_cell_volume [694.3628]
_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
[
Xe Xe0 4 0.0000 0.5000 0.0000 1
I I1 4 0.0000 0.0000 0.2866 1
F F2 16 0.0598 0.7652 0.2600 1
F F3 8 0.0937 0.2510 0.5000 1
F F4 4 0.0000 0.0000 0.1205 1
] | 2.805 | 0.0 | 0.5324 | 0.0 |
MP | Mg2MnGe2 | data_[Mg2Mn1Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.0758]
_cell_length_b [9.0758]
_cell_length_c [29.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2MnGe2]
_chemical_formula_sum '[Mg2 Mn1 Ge2]'
_cell_volume [2410.5154]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.5000 0.5000 0.3371 1
Mn Mn1 1 0.5000 0.5000 0.0000 1
Ge Ge2 2 0.5000 0.5000 0.2489 1
] | 0.607 | 2.621 | 0.2325 | 0.745 |
MP | LiZn(BH4)3 | data_[Li8Zn8B24H96]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7858]
_cell_length_b [14.9831]
_cell_length_c [8.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiZn(BH4)3]
_chemical_formula_sum '[Li8 Zn8 B24 H96]'
_cell_volume [1334.4256]
_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 4 0.0840 0.6284 0.7505 1
Li Li1 4 0.2258 0.0952 0.7439 1
Zn Zn2 4 0.2293 0.1133 0.2474 1
Zn Zn3 4 0.4100 0.7321 0.6112 1
B B4 4 0.1282 0.2418 0.6912 1
B B5 4 0.1535 0.0586 0.9892 1
B B6 4 0.1561 0.5002 0.9284 1
B B7 4 0.2447 0.7376 0.7246 1
B B8 4 0.4689 0.1318 0.3729 1
B B9 4 0.4833 0.1050 0.8543 1
H H10 4 0.0344 0.0703 0.9435 1
H H11 4 0.0446 0.2034 0.1218 1
H H12 4 0.0460 0.5344 0.8897 1
H H13 4 0.0833 0.1911 0.7668 1
H H14 4 0.1260 0.7467 0.6529 1
H H15 4 0.1324 0.0772 0.3700 1
H H16 4 0.1695 0.2036 0.5966 1
H H17 4 0.1844 0.0129 0.1156 1
H H18 4 0.1888 0.0098 0.9018 1
H H19 4 0.2080 0.0050 0.5758 1
H H20 4 0.2137 0.1297 0.0085 1
H H21 4 0.2268 0.2287 0.3056 1
H H22 4 0.2313 0.5422 0.8791 1
H H23 4 0.2765 0.7424 0.3684 1
H H24 4 0.2797 0.6610 0.7128 1
H H25 4 0.2931 0.7020 0.1631 1
H H26 4 0.3860 0.0960 0.4225 1
H H27 4 0.3958 0.0980 0.9107 1
H H28 4 0.4161 0.6235 0.5230 1
H H29 4 0.4257 0.1561 0.2307 1
H H30 4 0.4420 0.5797 0.1001 1
H H31 4 0.4519 0.1638 0.7464 1
H H32 4 0.4880 0.5392 0.7029 1
H H33 4 0.4964 0.1969 0.4702 1
] | 4.875 | 0.028 | 0.6668 | 0.0345 |
MP | Ru(CO)4 | data_[Ru4C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [7.1682]
_cell_length_b [14.3687]
_cell_length_c [6.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Ru(CO)4]
_chemical_formula_sum '[Ru4 C16 O16]'
_cell_volume [620.0728]
_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
[
Ru Ru0 4 0.0000 0.0000 0.4975 1
C C1 8 0.1087 0.8783 0.4994 1
C C2 8 0.2491 0.9462 1.0000 1
O O3 8 0.1076 0.4085 0.0060 1
O O4 8 0.1766 0.1999 0.0008 1
] | 1.927 | 0.27 | 0.447 | 0.1938 |
MP | Mn3Pb8N9 | data_[Mn12Pb32N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6520]
_cell_length_b [11.5783]
_cell_length_c [18.6436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3Pb8N9]
_chemical_formula_sum '[Mn12 Pb32 N36]'
_cell_volume [1599.0780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1768 0.1335 0.4287 1
Mn Mn1 4 0.2294 0.6857 0.4379 1
Mn Mn2 4 0.3614 0.6091 0.7403 1
Pb Pb3 4 0.0065 0.5914 0.8738 1
Pb Pb4 4 0.0086 0.0881 0.8313 1
Pb Pb5 4 0.1243 0.1440 0.0287 1
Pb Pb6 4 0.2395 0.6537 0.2754 1
Pb Pb7 4 0.2587 0.6627 0.0838 1
Pb Pb8 4 0.2917 0.1750 0.2736 1
Pb Pb9 4 0.4893 0.6165 0.9127 1
Pb Pb10 4 0.4896 0.5592 0.6060 1
N N11 4 0.0218 0.2134 0.3686 1
N N12 4 0.0273 0.6671 0.3756 1
N N13 4 0.1866 0.1580 0.5206 1
N N14 4 0.1904 0.6322 0.7873 1
N N15 4 0.2213 0.6510 0.5288 1
N N16 4 0.3703 0.1099 0.4049 1
N N17 4 0.4179 0.6636 0.4058 1
N N18 4 0.4269 0.7293 0.6954 1
N N19 4 0.4451 0.0208 0.2241 1
] | 0.008 | 0.386 | 0.0088 | 0.2486 |
MP | K(SiAs)3 | data_[K4Si12As12]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.1517]
_cell_length_b [19.4501]
_cell_length_c [3.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [K(SiAs)3]
_chemical_formula_sum '[K4 Si12 As12]'
_cell_volume [734.0430]
_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 0.1960 0.8048 0.0000 1
Si Si1 4 0.0926 0.5361 0.5000 1
Si Si2 4 0.1118 0.0152 0.0000 1
Si Si3 4 0.1744 0.1316 0.0000 1
As As4 4 0.0868 0.6147 0.0000 1
As As5 4 0.1008 0.1966 0.5000 1
As As6 4 0.2189 0.9593 0.5000 1
] | 1.413 | 0.0 | 0.3814 | 0.0 |
MP | Li2Al(BO2)5 | data_[Li8Al4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1445]
_cell_length_b [15.0894]
_cell_length_c [7.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Al(BO2)5]
_chemical_formula_sum '[Li8 Al4 B20 O40]'
_cell_volume [770.9280]
_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 0.1033 0.6721 0.4970 1
Li Li1 4 0.3020 0.0708 0.5853 1
Al Al2 4 0.1506 0.6242 0.0372 1
B B3 4 0.2028 0.5279 0.4007 1
B B4 4 0.2093 0.2211 0.5191 1
B B5 4 0.2426 0.5006 0.7337 1
B B6 4 0.3198 0.1202 0.0082 1
B B7 4 0.4576 0.7470 0.5003 1
O O8 4 0.0789 0.1555 0.5292 1
O O9 4 0.1525 0.5904 0.2725 1
O O10 4 0.1666 0.5520 0.5876 1
O O11 4 0.1680 0.1909 0.9957 1
O O12 4 0.2395 0.5319 0.9141 1
O O13 4 0.2769 0.7241 0.0135 1
O O14 4 0.2811 0.0523 0.8592 1
O O15 4 0.3180 0.0796 0.1947 1
O O16 4 0.3969 0.1930 0.5373 1
O O17 4 0.4980 0.6598 0.5244 1
] | 5.632 | 0.0 | 0.7031 | 0.0 |
MP | Cs2YAuCl6 | data_[Cs8Y4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8741]
_cell_length_b [10.8741]
_cell_length_c [10.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2YAuCl6]
_chemical_formula_sum '[Cs8 Y4 Au4 Cl24]'
_cell_volume [1285.8201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2438 1
] | 2.226 | 0.1 | 0.4791 | 0.0929 |
MP | LiNiPO4 | data_[Li2Ni2P2O8]
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 [4.4856]
_cell_length_b [5.1691]
_cell_length_c [7.3873]
_cell_angle_alpha [90.2269]
_cell_angle_beta [103.1372]
_cell_angle_gamma [102.1077]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li2 Ni2 P2 O8]'
_cell_volume [162.8491]
_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 0.2640 0.2893 0.0143 1
Ni Ni1 2 0.0313 0.2401 0.4068 1
P P2 2 0.3543 0.8145 0.2640 1
O O3 2 0.1665 0.6235 0.3843 1
O O4 2 0.2029 0.0583 0.2155 1
O O5 2 0.3049 0.0901 0.6170 1
O O6 2 0.3521 0.6671 0.0833 1
] | 3.27 | 0.045 | 0.5688 | 0.0501 |
MP | CSN2OF2 | data_[C24S24N48O24F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.6952]
_cell_length_b [13.6478]
_cell_length_c [17.5107]
_cell_angle_alpha [109.3029]
_cell_angle_beta [105.3290]
_cell_angle_gamma [98.9347]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CSN2OF2]
_chemical_formula_sum '[C24 S24 N48 O24 F48]'
_cell_volume [2451.8882]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0832 0.2057 0.3805 1
C C1 2 0.1396 0.5379 0.1164 1
C C2 2 0.1553 0.5552 0.6194 1
C C3 2 0.2187 0.6915 0.2356 1
C C4 2 0.2222 0.3300 0.3705 1
C C5 2 0.2270 0.7111 0.7357 1
C C6 2 0.2330 0.2238 0.0174 1
C C7 2 0.2636 0.1849 0.1355 1
C C8 2 0.2655 0.2894 0.4876 1
C C9 2 0.2788 0.6749 0.1208 1
C C10 2 0.2928 0.6923 0.6229 1
C C11 2 0.4104 0.3064 0.1294 1
S S12 2 0.0109 0.6085 0.4019 1
S S13 2 0.0285 0.6300 0.9094 1
S S14 2 0.0718 0.9622 0.6349 1
S S15 2 0.1063 0.0482 0.1542 1
S S16 2 0.1738 0.2608 0.8780 1
S S17 2 0.2777 0.8646 0.3713 1
S S18 2 0.2998 0.8838 0.8733 1
S S19 2 0.3322 0.2460 0.6224 1
S S20 2 0.3670 0.4695 0.3439 1
S S21 2 0.4252 0.8278 0.1102 1
S S22 2 0.4257 0.5311 0.8535 1
S S23 2 0.4502 0.8378 0.6111 1
N N24 2 0.0327 0.8685 0.6571 1
N N25 2 0.0631 0.4341 0.0678 1
N N26 2 0.0814 0.4502 0.5720 1
N N27 2 0.1091 0.2612 0.3340 1
N N28 2 0.1413 0.5923 0.1964 1
N N29 2 0.1539 0.6102 0.6983 1
N N30 2 0.1546 0.2043 0.9354 1
N N31 2 0.1570 0.2154 0.4571 1
N N32 2 0.1876 0.1663 0.0568 1
N N33 2 0.2084 0.5738 0.0756 1
N N34 2 0.2227 0.5909 0.5781 1
N N35 2 0.2256 0.1317 0.1836 1
N N36 2 0.2264 0.7698 0.8177 1
N N37 2 0.2273 0.7455 0.3211 1
N N38 2 0.2530 0.3832 0.3203 1
N N39 2 0.2864 0.7388 0.2001 1
N N40 2 0.2979 0.7570 0.7011 1
N N41 2 0.3043 0.3486 0.4472 1
N N42 2 0.3436 0.2955 0.0505 1
N N43 2 0.3479 0.3089 0.5685 1
N N44 2 0.3513 0.7138 0.0799 1
N N45 2 0.3651 0.7290 0.5811 1
N N46 2 0.3768 0.2533 0.1754 1
N N47 2 0.4730 0.6207 0.8293 1
O O48 2 0.0790 0.2324 0.7988 1
O O49 2 0.0820 0.7129 0.4608 1
O O50 2 0.0837 0.0019 0.2117 1
O O51 2 0.1000 0.7327 0.9722 1
O O52 2 0.1869 0.0374 0.6878 1
O O53 2 0.2703 0.9101 0.4544 1
O O54 2 0.2877 0.9330 0.9545 1
O O55 2 0.3110 0.4569 0.7980 1
O O56 2 0.3784 0.5125 0.2820 1
O O57 2 0.4257 0.2752 0.7024 1
O O58 2 0.4808 0.1446 0.4407 1
O O59 2 0.4898 0.8522 0.0583 1
F F60 2 0.0097 0.9127 0.8802 1
F F61 2 0.0301 0.9746 0.3745 1
F F62 2 0.0326 0.3569 0.1769 1
F F63 2 0.0489 0.3865 0.6881 1
F F64 2 0.0668 0.9300 0.5385 1
F F65 2 0.0862 0.9550 0.0662 1
F F66 2 0.0987 0.5392 0.3720 1
F F67 2 0.1169 0.5643 0.8756 1
F F68 2 0.2042 0.2380 0.6380 1
F F69 2 0.2127 0.3871 0.9265 1
F F70 2 0.2227 0.9297 0.3180 1
F F71 2 0.2816 0.9621 0.8245 1
F F72 2 0.2987 0.2553 0.8589 1
F F73 2 0.3054 0.1210 0.5703 1
F F74 2 0.3459 0.9111 0.1306 1
F F75 2 0.3825 0.9302 0.6317 1
F F76 2 0.3898 0.5656 0.4310 1
F F77 2 0.4142 0.9063 0.3754 1
F F78 2 0.4210 0.5707 0.9479 1
F F79 2 0.4419 0.8995 0.8862 1
F F80 2 0.4582 0.1210 0.2937 1
F F81 2 0.4757 0.5330 0.1283 1
F F82 2 0.4815 0.1255 0.7943 1
F F83 2 0.4892 0.4375 0.3767 1
] | 3.851 | 0.274 | 0.6084 | 0.1958 |
MP | K3CaV5O15 | data_[K24Ca8V40O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [16.0024]
_cell_length_b [26.4523]
_cell_length_c [7.9662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [K3CaV5O15]
_chemical_formula_sum '[K24 Ca8 V40 O120]'
_cell_volume [3372.1158]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.1002 0.0781 1
K K1 8 0.1299 0.2500 0.2014 1
K K2 8 0.2500 0.0865 0.5000 1
Ca Ca3 8 0.2500 0.0949 0.0000 1
V V4 16 0.1105 0.0018 0.7238 1
V V5 16 0.1612 0.1829 0.7786 1
V V6 8 0.0000 0.1550 0.4827 1
O O7 16 0.0945 0.1721 0.6008 1
O O8 16 0.1240 0.1584 0.9579 1
O O9 16 0.1511 0.0502 0.1857 1
O O10 16 0.1588 0.4469 0.8011 1
O O11 16 0.2453 0.3452 0.2489 1
O O12 8 0.0000 0.0056 0.7748 1
O O13 8 0.0000 0.0936 0.4411 1
O O14 8 0.0000 0.1868 0.3000 1
O O15 8 0.1349 0.0000 0.5000 1
O O16 8 0.1803 0.2500 0.8109 1
] | 2.76 | 0.0 | 0.5286 | 0.0 |
MP | B8PH24PtC7 | data_[B64P8H192Pt8C56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3130]
_cell_length_b [15.5565]
_cell_length_c [15.5869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B8PH24PtC7]
_chemical_formula_sum '[B64 P8 H192 Pt8 C56]'
_cell_volume [3460.9827]
_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 4 0.1363 0.5516 0.0643 1
B B1 4 0.1376 0.5576 0.4197 1
B B2 4 0.1509 0.0671 0.5623 1
B B3 4 0.1611 0.6714 0.4289 1
B B4 4 0.1620 0.6245 0.3243 1
B B5 4 0.1830 0.0074 0.6574 1
B B6 4 0.2274 0.5923 0.4974 1
B B7 4 0.2377 0.5636 0.9988 1
B B8 4 0.2478 0.5873 0.1115 1
B B9 4 0.2558 0.0533 0.4971 1
B B10 4 0.2609 0.5108 0.4221 1
B B11 4 0.2613 0.6871 0.3629 1
B B12 4 0.2705 0.0833 0.6098 1
B B13 4 0.2859 0.5799 0.3258 1
B B14 4 0.3310 0.6091 0.4315 1
B B15 4 0.3319 0.5132 0.0639 1
P P16 4 0.1163 0.1540 0.8320 1
P P17 4 0.4667 0.0685 0.7531 1
H H18 4 0.0245 0.6241 0.6002 1
H H19 4 0.0271 0.7280 0.6461 1
H H20 4 0.0434 0.1590 0.2864 1
H H21 4 0.0553 0.6561 0.7964 1
H H22 4 0.0639 0.5564 0.7417 1
H H23 4 0.0651 0.1725 0.0268 1
H H24 4 0.0652 0.5920 0.0626 1
H H25 4 0.0666 0.5342 0.4487 1
H H26 4 0.0928 0.1223 0.5600 1
H H27 4 0.1004 0.2154 0.6920 1
H H28 4 0.1038 0.7220 0.4486 1
H H29 4 0.1088 0.0133 0.7032 1
H H30 4 0.1093 0.0104 0.4228 1
H H31 4 0.1101 0.6548 0.2685 1
H H32 4 0.1251 0.1315 0.2117 1
H H33 4 0.1412 0.2281 0.4292 1
H H34 4 0.1454 0.6406 0.7264 1
H H35 4 0.1549 0.0950 0.0185 1
H H36 4 0.1627 0.1415 0.3222 1
H H37 4 0.1807 0.1955 0.0695 1
H H38 4 0.2135 0.2298 0.7412 1
H H39 4 0.2273 0.5788 0.5730 1
H H40 4 0.2409 0.2052 0.9277 1
H H41 4 0.2509 0.6149 0.9440 1
H H42 4 0.2555 0.6614 0.1320 1
H H43 4 0.2812 0.0988 0.4416 1
H H44 4 0.2873 0.7491 0.8294 1
H H45 4 0.2902 0.1577 0.6212 1
H H46 4 0.2921 0.7348 0.5096 1
H H47 4 0.3002 0.0502 0.9554 1
H H48 4 0.3578 0.5919 0.2781 1
H H49 4 0.3670 0.0613 0.2430 1
H H50 4 0.3695 0.0948 0.1344 1
H H51 4 0.3869 0.6188 0.7925 1
H H52 4 0.3977 0.1569 0.8547 1
H H53 4 0.3982 0.2072 0.7536 1
H H54 4 0.4001 0.5621 0.6440 1
H H55 4 0.4088 0.5231 0.0399 1
H H56 4 0.4129 0.6089 0.4533 1
H H57 4 0.4269 0.7449 0.7131 1
H H58 4 0.4314 0.6682 0.9422 1
H H59 4 0.4331 0.6991 0.6096 1
H H60 4 0.4335 0.5343 0.8586 1
H H61 4 0.4500 0.1384 0.5675 1
H H62 4 0.4666 0.1165 0.2097 1
H H63 4 0.4981 0.2101 0.3598 1
H H64 4 0.4984 0.5064 0.6089 1
H H65 4 0.4991 0.7237 0.8692 1
Pt Pt66 4 0.1744 0.0153 0.8057 1
Pt Pt67 4 0.3290 0.5048 0.2055 1
C C68 4 0.0106 0.6602 0.6584 1
C C69 4 0.0718 0.6263 0.7354 1
C C70 4 0.1158 0.1690 0.2702 1
C C71 4 0.1390 0.2368 0.7519 1
C C72 4 0.1394 0.1641 0.0162 1
C C73 4 0.1559 0.0057 0.4810 1
C C74 4 0.1647 0.2046 0.9319 1
C C75 4 0.2672 0.6832 0.4668 1
C C76 4 0.4126 0.0691 0.1898 1
C C77 4 0.4427 0.1726 0.8028 1
C C78 4 0.4513 0.5952 0.8281 1
C C79 4 0.4558 0.5159 0.6639 1
C C80 4 0.4748 0.7290 0.6638 1
C C81 4 0.4856 0.6602 0.8967 1
] | 1.314 | 0.107 | 0.3668 | 0.0978 |
MP | LiV2CrO6 | data_[Li2V4Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0308]
_cell_length_b [5.0314]
_cell_length_c [9.6258]
_cell_angle_alpha [90.0964]
_cell_angle_beta [104.9800]
_cell_angle_gamma [119.5799]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV2CrO6]
_chemical_formula_sum '[Li2 V4 Cr2 O12]'
_cell_volume [202.2508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2814 0.6354 0.9279 1
Li Li1 1 0.2871 0.1475 0.4279 1
V V2 1 0.0012 0.4969 0.5037 1
V V3 1 0.0110 0.0117 0.0044 1
V V4 1 0.4870 0.2397 0.7451 1
V V5 1 0.5037 0.7591 0.2453 1
Cr Cr6 1 0.8031 0.4043 0.2043 1
Cr Cr7 1 0.8049 0.8977 0.7042 1
O O8 1 0.0978 0.2156 0.6059 1
O O9 1 0.1050 0.7280 0.1090 1
O O10 1 0.2094 0.4953 0.3541 1
O O11 1 0.2117 0.9730 0.8500 1
O O12 1 0.3818 0.3724 0.1052 1
O O13 1 0.3919 0.8851 0.6098 1
O O14 1 0.6145 0.6135 0.8461 1
O O15 1 0.6191 0.1439 0.3498 1
O O16 1 0.7301 0.0149 0.1065 1
O O17 1 0.7436 0.5125 0.6034 1
O O18 1 0.8524 0.7399 0.3462 1
O O19 1 0.8635 0.2137 0.8530 1
] | 1.207 | 0.064 | 0.3502 | 0.0659 |
MP | Li3Bi(PO4)2 | data_[Li12Bi4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2586]
_cell_length_b [4.7555]
_cell_length_c [15.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Bi(PO4)2]
_chemical_formula_sum '[Li12 Bi4 P8 O32]'
_cell_volume [661.2718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1762 0.4701 0.6797 1
Li Li1 4 0.0000 0.0492 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1561 0.4677 0.8740 1
O O4 8 0.0307 0.2432 0.8523 1
O O5 8 0.1267 0.3800 0.4593 1
O O6 8 0.1618 0.3271 0.2948 1
O O7 8 0.1947 0.1894 0.1072 1
] | 3.471 | 0.062 | 0.5832 | 0.0643 |
MP | CdSnP14 | data_[Cd4Sn4P56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2761]
_cell_length_b [9.8978]
_cell_length_c [11.0511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdSnP14]
_chemical_formula_sum '[Cd4 Sn4 P56]'
_cell_volume [1452.1577]
_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 0.1823 0.2500 0.0028 1
Sn Sn1 4 0.1669 0.7500 0.1033 1
P P2 8 0.0269 0.5756 0.8456 1
P P3 8 0.0648 0.0828 0.7094 1
P P4 8 0.0739 0.5799 0.4153 1
P P5 8 0.1365 0.0445 0.1416 1
P P6 8 0.1750 0.0754 0.3329 1
P P7 4 0.0310 0.2500 0.8362 1
P P8 4 0.0521 0.7500 0.7215 1
P P9 4 0.0847 0.2500 0.3977 1
P P10 4 0.1673 0.7500 0.3495 1
] | 1.444 | 0.0 | 0.3858 | 0.0 |
MP | HgNO2 | data_[Hg4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6612]
_cell_length_b [10.7411]
_cell_length_c [6.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgNO2]
_chemical_formula_sum '[Hg4 N4 O8]'
_cell_volume [310.4944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.1514 0.5817 0.6451 1
N N1 4 0.3467 0.2046 0.5198 1
O O2 4 0.2765 0.1031 0.5810 1
O O3 4 0.3746 0.7377 0.8937 1
] | 2.077 | 0.083 | 0.4635 | 0.0805 |
MP | TaMnO4 | data_[Ta2Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.7190]
_cell_length_b [5.7629]
_cell_length_c [5.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TaMnO4]
_chemical_formula_sum '[Ta2 Mn2 O8]'
_cell_volume [136.7628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.3322 0.7500 1
Mn Mn1 2 0.5000 0.1588 0.2500 1
O O2 4 0.2207 0.3873 0.4287 1
O O3 4 0.2714 0.1243 0.9269 1
] | 1.343 | 0.021 | 0.3712 | 0.0275 |
MP | NaCaB5H16O17 | data_[Na2Ca2B10H32O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6148]
_cell_length_b [9.2055]
_cell_length_c [13.4217]
_cell_angle_alpha [76.8976]
_cell_angle_beta [88.8969]
_cell_angle_gamma [69.8069]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCaB5H16O17]
_chemical_formula_sum '[Na2 Ca2 B10 H32 O34]'
_cell_volume [745.5190]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2433 0.5324 0.5029 1
Ca Ca1 2 0.1250 0.1566 0.9731 1
B B2 2 0.0205 0.1561 0.2011 1
B B3 2 0.3946 0.1978 0.2510 1
B B4 2 0.3954 0.9409 0.1820 1
B B5 2 0.4552 0.8257 0.0200 1
B B6 2 0.4695 0.6223 0.2862 1
H H7 2 0.0038 0.5773 0.6790 1
H H8 2 0.0049 0.7859 0.5373 1
H H9 2 0.0258 0.8883 0.2126 1
H H10 2 0.0269 0.2667 0.7332 1
H H11 2 0.0458 0.0122 0.3463 1
H H12 2 0.1311 0.3747 0.1799 1
H H13 2 0.1796 0.5191 0.0466 1
H H14 2 0.1908 0.8042 0.5972 1
H H15 2 0.2043 0.7826 0.9170 1
H H16 2 0.2573 0.5747 0.1358 1
H H17 2 0.3375 0.0048 0.7551 1
H H18 2 0.4165 0.3368 0.3408 1
H H19 2 0.4288 0.5234 0.8071 1
H H20 2 0.4394 0.8123 0.3475 1
H H21 2 0.4522 0.8545 0.4762 1
H H22 2 0.4700 0.1064 0.5492 1
O O23 2 0.0220 0.4728 0.3736 1
O O24 2 0.0578 0.9024 0.7033 1
O O25 2 0.0823 0.1648 0.7844 1
O O26 2 0.1305 0.5549 0.1090 1
O O27 2 0.1358 0.7295 0.8734 1
O O28 2 0.1507 0.7954 0.5289 1
O O29 2 0.1712 0.2623 0.2250 1
O O30 2 0.1733 0.0276 0.1616 1
O O31 2 0.1870 0.3280 0.4424 1
O O32 2 0.2372 0.8711 0.9957 1
O O33 2 0.3744 0.2520 0.0268 1
O O34 2 0.4331 0.7946 0.2784 1
O O35 2 0.4745 0.5345 0.3760 1
O O36 2 0.4843 0.1110 0.8965 1
O O37 2 0.4883 0.5897 0.1886 1
O O38 2 0.4983 0.9586 0.7638 1
O O39 2 0.4992 0.7304 0.7061 1
] | 2.906 | 0.253 | 0.5407 | 0.185 |
MP | Zn3CdO4 | data_[Zn3Cd1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3643]
_cell_length_b [3.3643]
_cell_length_c [11.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn3CdO4]
_chemical_formula_sum '[Zn3 Cd1 O4]'
_cell_volume [108.0597]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.2505 1
Zn Zn1 1 0.3333 0.6667 0.0138 1
Zn Zn2 1 0.3333 0.6667 0.4871 1
Cd Cd3 1 0.0000 0.0000 0.7553 1
O O4 1 0.0000 0.0000 0.4319 1
O O5 1 0.0000 0.0000 0.9589 1
O O6 1 0.3333 0.6667 0.1956 1
O O7 1 0.3333 0.6667 0.6668 1
] | 0.191 | 0.037 | 0.1046 | 0.0429 |
MP | SrPH10S3O5 | data_[Sr4P4H40S12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
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 [P-1]
_cell_length_a [8.4762]
_cell_length_b [9.2966]
_cell_length_c [12.9206]
_cell_angle_alpha [91.6827]
_cell_angle_beta [100.3817]
_cell_angle_gamma [91.8211]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrPH10S3O5]
_chemical_formula_sum '[Sr4 P4 H40 S12 O20]'
_cell_volume [1000.3251]
_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 2 0.0047 0.5032 0.3233 1
Sr Sr1 2 0.4820 0.9933 0.8181 1
P P2 2 0.1066 0.4260 0.0112 1
P P3 2 0.4542 0.1140 0.4985 1
H H4 2 0.0251 0.2616 0.4926 1
H H5 2 0.0458 0.7744 0.1950 1
H H6 2 0.0617 0.7581 0.8304 1
H H7 2 0.1082 0.8399 0.7326 1
H H8 2 0.1143 0.0894 0.7223 1
H H9 2 0.1492 0.8168 0.3057 1
H H10 2 0.1626 0.7155 0.5338 1
H H11 2 0.1663 0.1181 0.1506 1
H H12 2 0.2035 0.0279 0.6348 1
H H13 2 0.2191 0.0843 0.2712 1
H H14 2 0.2279 0.0818 0.9727 1
H H15 2 0.2565 0.9166 0.9826 1
H H16 2 0.2825 0.4647 0.5652 1
H H17 2 0.3355 0.3611 0.6561 1
H H18 2 0.3633 0.5733 0.4125 1
H H19 2 0.3638 0.4028 0.4039 1
H H20 2 0.3690 0.6815 0.1150 1
H H21 2 0.3898 0.6730 0.8848 1
H H22 2 0.4369 0.3287 0.1424 1
H H23 2 0.4766 0.2904 0.9329 1
S S24 2 0.0091 0.2192 0.0009 1
S S25 2 0.2112 0.0849 0.4657 1
S S26 2 0.2311 0.4573 0.8940 1
S S27 2 0.2357 0.4789 0.1565 1
S S28 2 0.4534 0.7799 0.6133 1
S S29 2 0.4600 0.7926 0.3557 1
O O30 2 0.0431 0.7764 0.2713 1
O O31 2 0.0571 0.6638 0.5124 1
O O32 2 0.0713 0.7457 0.7554 1
O O33 2 0.1921 0.0162 0.7097 1
O O34 2 0.2307 0.0540 0.1994 1
O O35 2 0.2615 0.4387 0.6349 1
O O36 2 0.3006 0.4845 0.4232 1
O O37 2 0.3102 0.0082 0.9707 1
O O38 2 0.4420 0.7590 0.0984 1
O O39 2 0.4798 0.7366 0.8740 1
] | 3.266 | 0.025 | 0.5685 | 0.0315 |
MP | Li4FeOF5 | data_[Li16Fe4O4F20]
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 [Cc]
_cell_length_a [5.2105]
_cell_length_b [8.8764]
_cell_length_c [9.6900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4FeOF5]
_chemical_formula_sum '[Li16 Fe4 O4 F20]'
_cell_volume [442.2998]
_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 0.0039 0.2559 0.7544 1
Li Li1 4 0.0195 0.4307 0.2376 1
Li Li2 4 0.2704 0.0784 0.0048 1
Li Li3 4 0.4816 0.4226 0.7481 1
Fe Fe4 4 0.2370 0.2666 0.5094 1
O O5 4 0.1248 0.3996 0.6294 1
F F6 4 0.1016 0.2391 0.1175 1
F F7 4 0.1576 0.0850 0.6258 1
F F8 4 0.3283 0.0974 0.3748 1
F F9 4 0.3793 0.4020 0.3669 1
F F10 4 0.3999 0.2284 0.8722 1
] | 3.022 | 0.1 | 0.55 | 0.0929 |
MP | Er3GaO6 | data_[Er12Ga4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.8201]
_cell_length_b [11.0598]
_cell_length_c [5.3970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3GaO6]
_chemical_formula_sum '[Er12 Ga4 O24]'
_cell_volume [526.4645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1934 0.1051 0.9785 1
Er Er1 4 0.0000 0.3986 0.9293 1
Ga Ga2 4 0.0000 0.1936 0.5087 1
O O3 8 0.1591 0.2651 0.6903 1
O O4 8 0.1604 0.4826 0.2043 1
O O5 4 0.0000 0.0387 0.6571 1
O O6 4 0.0000 0.2154 0.1685 1
] | 3.539 | 0.007 | 0.5879 | 0.0115 |
MP | MnH18C4N8(ClO)4 | data_[Mn2H36C8N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4191]
_cell_length_b [11.5083]
_cell_length_c [11.9674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH18C4N8(ClO)4]
_chemical_formula_sum '[Mn2 H36 C8 N16 Cl8 O8]'
_cell_volume [841.0786]
_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 0.5000 1
H H1 4 0.1669 0.0062 0.2552 1
H H2 4 0.1829 0.6757 0.8037 1
H H3 4 0.2058 0.7121 0.2083 1
H H4 4 0.2060 0.7142 0.9992 1
H H5 4 0.2230 0.1934 0.2585 1
H H6 4 0.2630 0.2333 0.6372 1
H H7 4 0.2930 0.0026 0.9877 1
H H8 4 0.3140 0.1572 0.9828 1
H H9 4 0.3653 0.6118 0.9959 1
C C10 4 0.2260 0.6230 0.6477 1
C C11 4 0.2510 0.0896 0.1257 1
N N12 4 0.2024 0.7010 0.7254 1
N N13 4 0.2151 0.5078 0.6821 1
N N14 4 0.2386 0.1911 0.1761 1
N N15 4 0.2942 0.0825 0.0244 1
Cl Cl16 4 0.2062 0.5000 0.2094 1
Cl Cl17 4 0.2707 0.1395 0.4551 1
O O18 4 0.2085 0.6340 0.9665 1
O O19 4 0.2538 0.6478 0.5508 1
] | 3.0 | 0.022 | 0.5482 | 0.0285 |
MP | KMnF3 | data_[K4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.9903]
_cell_length_b [5.9903]
_cell_length_c [8.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KMnF3]
_chemical_formula_sum '[K4 Mn4 F12]'
_cell_volume [307.7638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 8 0.2143 0.2857 0.5000 1
F F3 4 0.0000 0.0000 0.2500 1
] | 2.072 | 0.0 | 0.463 | 0.0 |
MP | B5H15C3N | data_[B40H120C24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [P2_1/c]
_cell_length_a [8.5677]
_cell_length_b [16.9681]
_cell_length_c [12.2248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B5H15C3N]
_chemical_formula_sum '[B40 H120 C24 N8]'
_cell_volume [1746.2962]
_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 4 0.0008 0.1343 0.2606 1
B B1 4 0.1081 0.0876 0.1752 1
B B2 4 0.1288 0.0640 0.3238 1
B B3 4 0.1323 0.1921 0.2093 1
B B4 4 0.1540 0.1687 0.3579 1
B B5 4 0.2905 0.0452 0.2505 1
B B6 4 0.2930 0.1365 0.1698 1
B B7 4 0.3229 0.1030 0.3796 1
B B8 4 0.3252 0.1937 0.2982 1
B B9 4 0.4379 0.1134 0.2803 1
H H10 4 0.0145 0.6148 0.7308 1
H H11 4 0.0410 0.0540 0.0927 1
H H12 4 0.0468 0.0845 0.9114 1
H H13 4 0.0786 0.0107 0.3728 1
H H14 4 0.0888 0.2490 0.6577 1
H H15 4 0.1203 0.6565 0.9103 1
H H16 4 0.1207 0.5053 0.2794 1
H H17 4 0.1277 0.2064 0.4357 1
H H18 4 0.1403 0.6405 0.2456 1
H H19 4 0.1522 0.0774 0.6298 1
H H20 4 0.1538 0.1611 0.8551 1
H H21 4 0.1554 0.7064 0.4809 1
H H22 4 0.1683 0.6198 0.0505 1
H H23 4 0.2105 0.7424 0.6210 1
H H24 4 0.2712 0.0028 0.9639 1
H H25 4 0.2809 0.5877 0.9474 1
H H26 4 0.3089 0.7421 0.8380 1
H H27 4 0.3190 0.1240 0.7151 1
H H28 4 0.3218 0.5219 0.7295 1
H H29 4 0.3232 0.1496 0.0792 1
H H30 4 0.3306 0.0220 0.6768 1
H H31 4 0.3452 0.6800 0.5628 1
H H32 4 0.3793 0.0874 0.4747 1
H H33 4 0.3877 0.2429 0.8207 1
H H34 4 0.3925 0.5261 0.3639 1
H H35 4 0.3987 0.0731 0.9165 1
H H36 4 0.4210 0.6840 0.0682 1
H H37 4 0.4212 0.6079 0.2155 1
H H38 4 0.4648 0.6723 0.8847 1
H H39 4 0.4883 0.7279 0.4308 1
C C40 4 0.0873 0.1061 0.8369 1
C C41 4 0.2163 0.6366 0.9769 1
C C42 4 0.2532 0.0687 0.6981 1
C C43 4 0.2542 0.7259 0.5457 1
C C44 4 0.3235 0.0215 0.8928 1
C C45 4 0.4028 0.7244 0.9073 1
N N46 4 0.1916 0.0443 0.8002 1
N N47 4 0.3296 0.7035 0.0048 1
] | 4.262 | 0.178 | 0.6334 | 0.1432 |
MP | Cs2NaCrCl6 | data_[Cs8Na4Cr4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4706]
_cell_length_b [10.4706]
_cell_length_c [10.4706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaCrCl6]
_chemical_formula_sum '[Cs8 Na4 Cr4 Cl24]'
_cell_volume [1147.9163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2278 1
] | 1.353 | 0.007 | 0.3727 | 0.0115 |
MP | KNa5TeO6 | data_[K4Na20Te4O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5448]
_cell_length_b [11.7231]
_cell_length_c [11.2837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNa5TeO6]
_chemical_formula_sum '[K4 Na20 Te4 O24]'
_cell_volume [865.7305]
_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 0.3293 0.7500 1
Na Na1 8 0.2105 0.0708 0.7539 1
Na Na2 4 0.0000 0.1401 0.2500 1
Na Na3 4 0.0000 0.5000 0.0000 1
Na Na4 4 0.2500 0.2500 0.5000 1
Te Te5 4 0.0000 0.0000 0.0000 1
O O6 8 0.0075 0.8617 0.1022 1
O O7 8 0.2147 0.0653 0.1039 1
O O8 8 0.2174 0.0715 0.3972 1
] | 0.987 | 0.087 | 0.3125 | 0.0835 |
MP | Sr3InNiO6 | data_[Sr12In4Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4595]
_cell_length_b [9.7519]
_cell_length_c [6.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3InNiO6]
_chemical_formula_sum '[Sr12 In4 Ni4 O24]'
_cell_volume [616.5047]
_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 0.0581 0.6849 0.6140 1
Sr Sr1 4 0.2552 0.1299 0.2588 1
Sr Sr2 4 0.4263 0.6858 0.8768 1
In In3 4 0.2489 0.0021 0.7537 1
Ni Ni4 2 0.0000 0.0000 0.5000 1
Ni Ni5 2 0.5000 0.0000 0.0000 1
O O6 4 0.0174 0.5631 0.2761 1
O O7 4 0.1337 0.1700 0.6023 1
O O8 4 0.1804 0.5975 0.9620 1
O O9 4 0.2994 0.5986 0.5399 1
O O10 4 0.3916 0.1607 0.9190 1
O O11 4 0.4729 0.5629 0.2135 1
] | 0.687 | 0.0 | 0.2513 | 0.0 |
MP | Fe10O11F9 | data_[Fe10O11F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7283]
_cell_length_b [4.7406]
_cell_length_c [15.3706]
_cell_angle_alpha [89.8382]
_cell_angle_beta [89.8642]
_cell_angle_gamma [87.7625]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe10O11F9]
_chemical_formula_sum '[Fe10 O11 F9]'
_cell_volume [344.2673]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0146 0.9991 0.8030 1
Fe Fe1 1 0.4809 0.4560 0.8919 1
Fe Fe2 1 0.5027 0.4955 0.6999 1
Fe Fe3 1 0.5332 0.5109 0.5081 1
Fe Fe4 1 0.5399 0.4975 0.3024 1
Fe Fe5 1 0.5467 0.5110 0.0974 1
Fe Fe6 1 0.9585 0.9978 0.4000 1
Fe Fe7 1 0.9588 0.9931 0.1999 1
Fe Fe8 1 0.9802 0.0231 0.0001 1
Fe Fe9 1 0.9971 0.9853 0.5966 1
O O10 1 0.1836 0.1800 0.8993 1
O O11 1 0.3060 0.6829 0.7936 1
O O12 1 0.3111 0.6904 0.6066 1
O O13 1 0.6838 0.3131 0.9954 1
O O14 1 0.6917 0.3156 0.4050 1
O O15 1 0.6955 0.3161 0.1995 1
O O16 1 0.6956 0.2939 0.7919 1
O O17 1 0.7008 0.3010 0.6078 1
O O18 1 0.8014 0.8096 0.3008 1
O O19 1 0.8092 0.8166 0.0969 1
O O20 1 0.8110 0.8099 0.5026 1
F F21 1 0.1944 0.1823 0.6981 1
F F22 1 0.1955 0.2010 0.3021 1
F F23 1 0.1963 0.2067 0.1004 1
F F24 1 0.1990 0.1972 0.5007 1
F F25 1 0.2954 0.6994 0.9983 1
F F26 1 0.3014 0.7061 0.4024 1
F F27 1 0.3041 0.7082 0.1999 1
F F28 1 0.7969 0.7979 0.8980 1
F F29 1 0.8145 0.8028 0.7014 1
] | 0.281 | 0.092 | 0.1382 | 0.0871 |
MP | Na2MgSiO4 | data_[Na4Mg2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3356]
_cell_length_b [5.5714]
_cell_length_c [8.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2MgSiO4]
_chemical_formula_sum '[Na4 Mg2 Si2 O8]'
_cell_volume [209.4266]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.4863 0.1830 0.4946 1
Na Na1 2 0.7379 0.3329 0.2496 1
Mg Mg2 2 0.0016 0.1859 0.0004 1
Si Si3 2 0.2527 0.3126 0.7476 1
O O4 2 0.1482 0.4007 0.2170 1
O O5 2 0.3016 0.2103 0.9399 1
O O6 2 0.5888 0.2874 0.7776 1
O O7 2 0.9824 0.1549 0.5569 1
] | 3.749 | 0.0 | 0.6019 | 0.0 |
MP | LiVF3 | data_[Li8V8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2182]
_cell_length_b [7.6993]
_cell_length_c [5.8650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVF3]
_chemical_formula_sum '[Li8 V8 F24]'
_cell_volume [505.3068]
_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 4 0.0000 0.0685 0.7500 1
Li Li1 4 0.0000 0.3148 0.2500 1
V V2 8 0.2498 0.4129 0.8075 1
F F3 8 0.0706 0.1458 0.1159 1
F F4 8 0.1336 0.4537 0.4326 1
F F5 8 0.1817 0.1546 0.7930 1
] | 2.459 | 0.1 | 0.5018 | 0.0929 |
MP | LiMn5O3F5 | data_[Li3Mn15O9F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.4541]
_cell_length_b [6.4541]
_cell_length_c [15.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiMn5O3F5]
_chemical_formula_sum '[Li3 Mn15 O9 F15]'
_cell_volume [566.7615]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.2468 1
Mn Mn1 9 0.1705 0.3409 0.4510 1
Mn Mn2 3 0.0000 0.0000 0.0163 1
Mn Mn3 3 0.0000 0.0000 0.6319 1
O O4 9 0.0244 0.5122 0.3807 1
F F5 9 0.1793 0.3585 0.2031 1
F F6 3 0.0000 0.0000 0.3758 1
F F7 3 0.0000 0.0000 0.8747 1
] | 0.853 | 0.104 | 0.2868 | 0.0957 |
MP | K2BaNi(NO2)6 | data_[K2Ba1Ni1N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6244]
_cell_length_b [7.8102]
_cell_length_c [7.9274]
_cell_angle_alpha [94.2131]
_cell_angle_beta [116.7129]
_cell_angle_gamma [117.3547]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2BaNi(NO2)6]
_chemical_formula_sum '[K2 Ba1 Ni1 N6 O12]'
_cell_volume [350.4268]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.4848 0.7422 0.2363 1
K K1 1 0.5077 0.2537 0.7594 1
Ba Ba2 1 0.0079 0.5001 0.5075 1
Ni Ni3 1 0.9913 0.9923 0.9979 1
N N4 1 0.0006 0.1836 0.8067 1
N N5 1 0.0288 0.8033 0.8363 1
N N6 1 0.3942 0.2028 0.2062 1
N N7 1 0.6138 0.7997 0.8025 1
N N8 1 0.9907 0.1889 0.1881 1
N N9 1 0.9963 0.8079 0.1988 1
O O10 1 0.0019 0.3503 0.1619 1
O O11 1 0.0030 0.1609 0.3469 1
O O12 1 0.1482 0.8726 0.7592 1
O O13 1 0.2007 0.8575 0.3273 1
O O14 1 0.2059 0.3291 0.8680 1
O O15 1 0.4943 0.3650 0.3498 1
O O16 1 0.4972 0.6517 0.8418 1
O O17 1 0.4977 0.8217 0.6430 1
O O18 1 0.5273 0.1631 0.1849 1
O O19 1 0.8307 0.6680 0.2062 1
O O20 1 0.8351 0.1713 0.6510 1
O O21 1 0.9414 0.6156 0.8189 1
] | 1.732 | 0.166 | 0.4239 | 0.136 |
MP | Sr4Ta2O9 | data_[Sr16Ta8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.3581]
_cell_length_b [5.9806]
_cell_length_c [15.3060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr4Ta2O9]
_chemical_formula_sum '[Sr16 Ta8 O36]'
_cell_volume [948.1802]
_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 0.1642 0.4852 0.5159 1
Sr Sr1 8 0.1646 0.4932 0.7904 1
Ta Ta2 8 0.0010 0.0044 0.1496 1
O O3 8 0.0135 0.2903 0.9037 1
O O4 8 0.1241 0.1176 0.7463 1
O O5 8 0.1401 0.1468 0.0896 1
O O6 8 0.1518 0.1583 0.3997 1
O O7 4 0.0000 0.2505 0.2500 1
] | 4.306 | 0.072 | 0.6359 | 0.0722 |
MP | PuMoBrO5 | data_[Pu4Mo4Br4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8114]
_cell_length_b [7.3550]
_cell_length_c [7.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PuMoBrO5]
_chemical_formula_sum '[Pu4 Mo4 Br4 O20]'
_cell_volume [621.9667]
_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
[
Pu Pu0 4 0.2644 0.0830 0.1130 1
Mo Mo1 4 0.3864 0.5686 0.1955 1
Br Br2 4 0.1201 0.1184 0.3851 1
O O3 4 0.1269 0.5179 0.4930 1
O O4 4 0.3146 0.0883 0.8237 1
O O5 4 0.3183 0.7108 0.6583 1
O O6 4 0.3790 0.0348 0.4800 1
O O7 4 0.4621 0.1089 0.1805 1
] | 0.097 | 0.174 | 0.0629 | 0.1408 |
MP | Ce4B14O27 | data_[Ce16B56O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2540]
_cell_length_b [6.4797]
_cell_length_c [25.5285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce4B14O27]
_chemical_formula_sum '[Ce16 B56 O108]'
_cell_volume [1831.2238]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1003 0.2496 0.4437 1
Ce Ce1 8 0.1689 0.0932 0.1844 1
B B2 8 0.0034 0.3994 0.6865 1
B B3 8 0.0916 0.2684 0.2947 1
B B4 8 0.0992 0.0658 0.8510 1
B B5 8 0.1060 0.2611 0.9455 1
B B6 8 0.1208 0.3308 0.5774 1
B B7 8 0.1676 0.1431 0.0469 1
B B8 8 0.2179 0.4223 0.6749 1
O O9 8 0.0004 0.3995 0.5736 1
O O10 8 0.0030 0.1900 0.6779 1
O O11 8 0.0627 0.1561 0.3421 1
O O12 8 0.0913 0.1712 0.9979 1
O O13 8 0.0994 0.4945 0.3072 1
O O14 8 0.1092 0.4916 0.1906 1
O O15 8 0.1129 0.0904 0.9093 1
O O16 8 0.1143 0.1511 0.0906 1
O O17 8 0.1707 0.2931 0.5340 1
O O18 8 0.1931 0.2951 0.6264 1
O O19 8 0.2096 0.4015 0.9497 1
O O20 8 0.2097 0.1068 0.8309 1
O O21 8 0.2147 0.2158 0.2833 1
O O22 4 0.0000 0.2039 0.2500 1
] | 0.167 | 0.018 | 0.0947 | 0.0243 |
MP | CaLaFeO4 | data_[Ca2La2Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9065]
_cell_length_b [3.9065]
_cell_length_c [12.2857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaLaFeO4]
_chemical_formula_sum '[Ca2 La2 Fe2 O8]'
_cell_volume [187.4922]
_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 0.6413 1
La La1 2 0.0000 0.0000 0.3573 1
Fe Fe2 2 0.0000 0.0000 0.0075 1
O O3 4 0.0000 0.5000 0.4979 1
O O4 2 0.0000 0.0000 0.1719 1
O O5 2 0.0000 0.0000 0.8262 1
] | 0.471 | 0.077 | 0.1971 | 0.076 |
MP | RbCO3 | data_[Rb8C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0447]
_cell_length_b [10.7110]
_cell_length_c [7.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCO3]
_chemical_formula_sum '[Rb8 C8 O24]'
_cell_volume [665.1908]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2515 0.5863 0.4939 1
Rb Rb1 4 0.2542 0.5129 0.9944 1
C C2 4 0.0367 0.2255 0.8143 1
C C3 4 0.4472 0.2215 0.1939 1
O O4 4 0.0330 0.1091 0.8034 1
O O5 4 0.0665 0.6981 0.1419 1
O O6 4 0.1726 0.2054 0.2718 1
O O7 4 0.3069 0.2091 0.7257 1
O O8 4 0.4489 0.7031 0.8505 1
O O9 4 0.4529 0.1054 0.2120 1
] | 3.941 | 0.057 | 0.6141 | 0.0602 |
MP | ZrH11C4NOF5 | data_[Zr8H88C32N8O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.8668]
_cell_length_b [19.3192]
_cell_length_c [10.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZrH11C4NOF5]
_chemical_formula_sum '[Zr8 H88 C32 N8 O8 F40]'
_cell_volume [1936.7820]
_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
[
Zr Zr0 8 0.0912 0.5804 0.5315 1
H H1 8 0.0192 0.5650 0.1405 1
H H2 8 0.0266 0.6748 0.8485 1
H H3 8 0.0320 0.0748 0.5283 1
H H4 8 0.0357 0.1965 0.2909 1
H H5 8 0.1206 0.1986 0.4629 1
H H6 8 0.1373 0.7399 0.9175 1
H H7 8 0.1438 0.5555 0.0115 1
H H8 8 0.1810 0.6495 0.2334 1
H H9 8 0.2019 0.6551 0.8733 1
H H10 8 0.2074 0.1436 0.0936 1
H H11 8 0.2232 0.7262 0.1407 1
C C12 8 0.0338 0.1925 0.3977 1
C C13 8 0.0506 0.5820 0.0426 1
C C14 8 0.1150 0.6842 0.9108 1
C C15 8 0.2051 0.6704 0.1357 1
N N16 8 0.0844 0.6588 0.0480 1
O O17 8 0.2409 0.5499 0.6894 1
F F18 8 0.0345 0.6558 0.4025 1
F F19 8 0.0394 0.1083 0.8276 1
F F20 8 0.0621 0.0287 0.0878 1
F F21 8 0.2221 0.6593 0.5945 1
F F22 8 0.2476 0.5446 0.4219 1
] | 0.178 | 0.42 | 0.0993 | 0.2633 |
MP | AlFe3(SiO4)3 | data_[Al8Fe24Si24O96]
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-3]
_cell_length_a [11.5145]
_cell_length_b [11.5145]
_cell_length_c [11.5145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [AlFe3(SiO4)3]
_chemical_formula_sum '[Al8 Fe24 Si24 O96]'
_cell_volume [1526.6240]
_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 8 0.2500 0.2500 0.2500 1
Fe Fe1 24 0.0000 0.2500 0.1134 1
Si Si2 24 0.0000 0.2500 0.3747 1
O O3 48 0.0326 0.0672 0.6653 1
O O4 48 0.0971 0.1986 0.2804 1
] | 1.977 | 0.247 | 0.4526 | 0.1818 |
MP | Dy2Zr8O19 | data_[Dy2Zr8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.6436]
_cell_length_b [3.6436]
_cell_length_c [25.7381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Dy2Zr8O19]
_chemical_formula_sum '[Dy2 Zr8 O19]'
_cell_volume [341.6918]
_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
[
Dy Dy0 2 0.0000 0.5000 0.0564 1
Zr Zr1 2 0.0000 0.5000 0.2520 1
Zr Zr2 2 0.0000 0.5000 0.4503 1
Zr Zr3 2 0.0000 0.5000 0.6489 1
Zr Zr4 2 0.0000 0.5000 0.8472 1
O O5 2 0.0000 0.0000 0.1090 1
O O6 2 0.0000 0.0000 0.2074 1
O O7 2 0.0000 0.0000 0.3054 1
O O8 2 0.0000 0.0000 0.4028 1
O O9 2 0.5000 0.5000 0.0975 1
O O10 2 0.5000 0.5000 0.1970 1
O O11 2 0.5000 0.5000 0.2973 1
O O12 2 0.5000 0.5000 0.3982 1
O O13 1 0.0000 0.0000 0.0000 1
O O14 1 0.0000 0.0000 0.5000 1
O O15 1 0.5000 0.5000 0.5000 1
] | 2.353 | 0.098 | 0.4917 | 0.0914 |
MP | NaIn3S5 | data_[Na4In12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.6674]
_cell_length_b [16.3202]
_cell_length_c [3.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NaIn3S5]
_chemical_formula_sum '[Na4 In12 S20]'
_cell_volume [796.3214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2498 0.1258 0.0000 1
In In1 4 0.0397 0.3021 0.0000 1
In In2 4 0.2074 0.8773 0.5000 1
In In3 2 0.0000 0.0000 0.0000 1
In In4 2 0.0000 0.5000 0.5000 1
S S5 4 0.0750 0.8425 0.0000 1
S S6 4 0.0828 0.6416 0.5000 1
S S7 4 0.1376 0.4450 0.0000 1
S S8 4 0.1386 0.0248 0.5000 1
S S9 4 0.1698 0.2535 0.5000 1
] | 1.243 | 0.003 | 0.3559 | 0.0058 |
MP | SrV4O10 | data_[Sr2V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2693]
_cell_length_b [7.4683]
_cell_length_c [9.0621]
_cell_angle_alpha [89.9589]
_cell_angle_beta [87.9171]
_cell_angle_gamma [72.5467]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrV4O10]
_chemical_formula_sum '[Sr2 V8 O20]'
_cell_volume [404.4695]
_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 0.1823 0.7072 0.0132 1
V V1 2 0.1210 0.4648 0.6607 1
V V2 2 0.1371 0.9710 0.6603 1
V V3 2 0.4569 0.8809 0.3400 1
V V4 2 0.4726 0.3873 0.3349 1
O O5 2 0.0793 0.9965 0.8452 1
O O6 2 0.0866 0.4609 0.8462 1
O O7 2 0.1553 0.4662 0.3971 1
O O8 2 0.1743 0.9523 0.4108 1
O O9 2 0.1997 0.6923 0.6503 1
O O10 2 0.2072 0.2053 0.6291 1
O O11 2 0.4320 0.8653 0.1608 1
O O12 2 0.4462 0.4179 0.1508 1
O O13 2 0.4699 0.3776 0.6039 1
O O14 2 0.4717 0.8881 0.6338 1
] | 1.7 | 0.012 | 0.4199 | 0.0176 |
MP | Lu2Ti2O7 | data_[Lu16Ti16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0431]
_cell_length_b [10.0431]
_cell_length_c [10.0431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2Ti2O7]
_chemical_formula_sum '[Lu16 Ti16 O56]'
_cell_volume [1012.9925]
_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
[
Lu Lu0 16 0.1250 0.1250 0.6250 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2085 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.508 | 0.024 | 0.5063 | 0.0305 |
MP | H5IO6 | data_[H20I4O24]
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 [Pc]
_cell_length_a [5.0317]
_cell_length_b [19.2982]
_cell_length_c [5.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H5IO6]
_chemical_formula_sum '[H20 I4 O24]'
_cell_volume [476.2535]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0908 0.4566 0.1755 1
H H1 2 0.1335 0.3146 0.1262 1
H H2 2 0.3502 0.2448 0.6598 1
H H3 2 0.4096 0.0682 0.4917 1
H H4 2 0.4190 0.3861 0.8952 1
H H5 2 0.5855 0.1167 0.1093 1
H H6 2 0.5987 0.4307 0.5136 1
H H7 2 0.6560 0.2548 0.3382 1
H H8 2 0.8624 0.1858 0.8696 1
H H9 2 0.9113 0.0151 0.6582 1
I I10 2 0.1211 0.1318 0.6578 1
I I11 2 0.8829 0.3680 0.3446 1
O O12 2 0.0876 0.1820 0.9275 1
O O13 2 0.1773 0.4380 0.3595 1
O O14 2 0.1809 0.0714 0.4226 1
O O15 2 0.2128 0.3255 0.6385 1
O O16 2 0.4393 0.1961 0.7005 1
O O17 2 0.4633 0.0820 0.9555 1
O O18 2 0.5423 0.4197 0.0515 1
O O19 2 0.5653 0.3035 0.3004 1
O O20 2 0.7970 0.1756 0.3635 1
O O21 2 0.8235 0.0619 0.6343 1
O O22 2 0.8279 0.4263 0.5855 1
O O23 2 0.9086 0.3183 0.0685 1
] | 2.13 | 0.034 | 0.4692 | 0.0402 |
MP | C6IF7 | data_[C48I8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [23.2691]
_cell_length_b [9.3278]
_cell_length_c [7.8362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C6IF7]
_chemical_formula_sum '[C48 I8 F56]'
_cell_volume [1679.9060]
_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
[
C C0 4 0.0493 0.5473 0.2288 1
C C1 4 0.0693 0.0347 0.8743 1
C C2 4 0.0891 0.6268 0.1505 1
C C3 4 0.1282 0.0330 0.9470 1
C C4 4 0.1484 0.6237 0.2166 1
C C5 4 0.1675 0.5460 0.3667 1
C C6 4 0.3369 0.5555 0.8062 1
C C7 4 0.3634 0.0471 0.4229 1
C C8 4 0.3666 0.6141 0.6819 1
C C9 4 0.4201 0.0913 0.4126 1
C C10 4 0.4235 0.5695 0.6733 1
C C11 4 0.4504 0.0339 0.2888 1
I I12 4 0.1542 0.1282 0.1868 1
I I13 4 0.3173 0.1392 0.6025 1
F F14 4 0.0079 0.0529 0.3347 1
F F15 4 0.0308 0.1143 0.9454 1
F F16 4 0.0696 0.7071 0.0121 1
F F17 4 0.1318 0.5571 0.7881 1
F F18 4 0.1726 0.1890 0.5550 1
F F19 4 0.1867 0.6960 0.1378 1
F F20 4 0.2245 0.5494 0.4322 1
F F21 4 0.2753 0.2472 0.8903 1
F F22 4 0.2821 0.5992 0.8120 1
F F23 4 0.3411 0.7134 0.5710 1
F F24 4 0.3663 0.0225 0.7845 1
F F25 4 0.4469 0.1907 0.5229 1
F F26 4 0.4526 0.6267 0.5556 1
F F27 4 0.4949 0.5763 0.2206 1
] | 3.084 | 0.309 | 0.5548 | 0.2132 |
MP | Dy2Cu(GeO4)2 | data_[Dy8Cu4Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6258]
_cell_length_b [15.0761]
_cell_length_c [5.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy2Cu(GeO4)2]
_chemical_formula_sum '[Dy8 Cu4 Ge8 O32]'
_cell_volume [636.4839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.4199 0.1201 0.1843 1
Dy Dy1 4 0.4232 0.3792 0.6782 1
Cu Cu2 4 0.1329 0.2072 0.3779 1
Ge Ge3 4 0.1780 0.2895 0.9183 1
Ge Ge4 2 0.1629 0.0000 0.3746 1
Ge Ge5 2 0.1665 0.5000 0.9785 1
O O6 4 0.0052 0.7413 0.5497 1
O O7 4 0.1579 0.0937 0.5837 1
O O8 4 0.1653 0.4079 0.7545 1
O O9 4 0.1688 0.3300 0.2433 1
O O10 4 0.1747 0.1710 0.0706 1
O O11 4 0.3611 0.7341 0.9251 1
O O12 2 0.3363 0.5000 0.3564 1
O O13 2 0.3368 0.0000 0.3355 1
O O14 2 0.4921 0.0000 0.0117 1
O O15 2 0.4963 0.5000 0.9873 1
] | 0.68 | 0.021 | 0.2497 | 0.0275 |
MP | Mn2P4O13 | data_[Mn8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3844]
_cell_length_b [9.0023]
_cell_length_c [13.3992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2P4O13]
_chemical_formula_sum '[Mn8 P16 O52]'
_cell_volume [962.5591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0348 0.0011 0.7221 1
Mn Mn1 4 0.4437 0.5012 0.2380 1
P P2 4 0.1404 0.7411 0.4290 1
P P3 4 0.2268 0.7022 0.6599 1
P P4 4 0.2747 0.2242 0.3418 1
P P5 4 0.4973 0.2486 0.5681 1
O O6 4 0.0274 0.6240 0.9048 1
O O7 4 0.1026 0.6126 0.3544 1
O O8 4 0.1199 0.1483 0.3550 1
O O9 4 0.1262 0.6300 0.7209 1
O O10 4 0.1280 0.6756 0.5368 1
O O11 4 0.2327 0.1316 0.7750 1
O O12 4 0.2413 0.6252 0.1725 1
O O13 4 0.3309 0.6996 0.9547 1
O O14 4 0.3751 0.2082 0.9564 1
O O15 4 0.3858 0.1248 0.3040 1
O O16 4 0.4007 0.6367 0.6774 1
O O17 4 0.4230 0.1173 0.6079 1
O O18 4 0.4676 0.6107 0.3693 1
] | 1.181 | 0.005 | 0.346 | 0.0088 |
MP | Fe2P2O7 | data_[Fe4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [4.5666]
_cell_length_b [10.1089]
_cell_length_c [5.5304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2P2O7]
_chemical_formula_sum '[Fe4 P4 O14]'
_cell_volume [253.2115]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1130 0.1582 0.8994 1
P P1 4 0.3572 0.6093 0.1552 1
O O2 4 0.1245 0.6814 0.9767 1
O O3 4 0.2131 0.5368 0.3540 1
O O4 4 0.3867 0.1984 0.2382 1
O O5 2 0.5000 0.0000 0.5000 1
] | 1.211 | 0.02 | 0.3508 | 0.0264 |
MP | Li2Mn3NiO8 | data_[Li6Mn9Ni3O24]
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 [R-3m]
_cell_length_a [5.8285]
_cell_length_b [5.8285]
_cell_length_c [14.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Mn3NiO8]
_chemical_formula_sum '[Li6 Mn9 Ni3 O24]'
_cell_volume [428.8736]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1198 1
Mn Mn1 9 0.0000 0.5000 0.0000 1
Ni Ni2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0293 0.5146 0.2611 1
O O4 6 0.0000 0.0000 0.2630 1
] | 0.548 | 0.017 | 0.2177 | 0.0232 |
MP | SmCu(WO4)2 | data_[Sm2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2308]
_cell_length_b [7.4005]
_cell_length_c [7.4176]
_cell_angle_alpha [114.0846]
_cell_angle_beta [116.3793]
_cell_angle_gamma [90.6139]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmCu(WO4)2]
_chemical_formula_sum '[Sm2 Cu2 W4 O16]'
_cell_volume [315.5661]
_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
[
Sm Sm0 2 0.1749 0.2840 0.4414 1
Cu Cu1 2 0.2621 0.7199 0.1335 1
W W2 2 0.2626 0.2987 0.0173 1
W W3 2 0.3497 0.8885 0.7062 1
O O4 2 0.0312 0.2980 0.0673 1
O O5 2 0.1359 0.9847 0.7923 1
O O6 2 0.1800 0.6293 0.5552 1
O O7 2 0.1818 0.3359 0.7694 1
O O8 2 0.2883 0.9632 0.4854 1
O O9 2 0.3861 0.1881 0.2602 1
O O10 2 0.4466 0.5538 0.2482 1
O O11 2 0.4840 0.8297 0.0195 1
] | 1.483 | 0.042 | 0.3913 | 0.0474 |
MP | S4N5F | data_[S16N20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5069]
_cell_length_b [11.0794]
_cell_length_c [11.4997]
_cell_angle_alpha [65.8876]
_cell_angle_beta [89.1905]
_cell_angle_gamma [82.4357]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [S4N5F]
_chemical_formula_sum '[S16 N20 F4]'
_cell_volume [749.3985]
_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
[
S S0 2 0.0032 0.1642 0.7487 1
S S1 2 0.0145 0.4395 0.6948 1
S S2 2 0.0829 0.2335 0.9472 1
S S3 2 0.2125 0.8654 0.6231 1
S S4 2 0.3167 0.8286 0.0811 1
S S5 2 0.3481 0.6290 0.8467 1
S S6 2 0.3808 0.1801 0.2868 1
S S7 2 0.4735 0.2247 0.5068 1
N N8 2 0.0186 0.6690 0.3548 1
N N9 2 0.0406 0.3989 0.8413 1
N N10 2 0.1491 0.7981 0.9996 1
N N11 2 0.1647 0.1498 0.8631 1
N N12 2 0.1785 0.7109 0.7388 1
N N13 2 0.2316 0.8588 0.1982 1
N N14 2 0.2915 0.8352 0.5001 1
N N15 2 0.3114 0.2189 0.4061 1
N N16 2 0.3944 0.9149 0.6832 1
N N17 2 0.4298 0.3291 0.1655 1
F F18 2 0.4595 0.6718 0.1570 1
F F19 2 0.4856 0.3918 0.4474 1
] | 2.496 | 0.432 | 0.5052 | 0.2684 |
MP | PrAlO3 | data_[Pr6Al6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3969]
_cell_length_b [5.3969]
_cell_length_c [13.0755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [PrAlO3]
_chemical_formula_sum '[Pr6 Al6 O18]'
_cell_volume [329.8161]
_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 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4523 0.2500 1
] | 4.133 | 0.0 | 0.6258 | 0.0 |
MP | Rb2LiGaF6 | data_[Rb12Li6Ga6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9668]
_cell_length_b [5.9668]
_cell_length_c [29.0364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2LiGaF6]
_chemical_formula_sum '[Rb12 Li6 Ga6 F36]'
_cell_volume [895.2823]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.0000 0.1276 1
Rb Rb1 6 0.0000 0.0000 0.2829 1
Li Li2 6 0.0000 0.0000 0.4041 1
Ga Ga3 3 -0.0000 -0.0000 0.5000 1
Ga Ga4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0229 0.5115 0.7046 1
F F6 18 0.0388 0.5194 0.1261 1
] | 6.112 | 0.0 | 0.7238 | 0.0 |
MP | FeP2 | data_[Fe2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.9614]
_cell_length_b [5.6454]
_cell_length_c [2.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeP2]
_chemical_formula_sum '[Fe2 P4]'
_cell_volume [76.2910]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
P P1 4 0.1707 0.3678 0.0000 1
] | 0.433 | 0.0 | 0.1863 | 0.0 |
MP | Rb2PuCl6 | data_[Rb4Pu2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pu 1.2800 1.7500 0.9675
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.4784]
_cell_length_b [7.4784]
_cell_length_c [12.2723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Rb2PuCl6]
_chemical_formula_sum '[Rb4 Pu2 Cl12]'
_cell_volume [594.3895]
_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 2 0.0000 0.0000 0.0995 1
Rb Rb1 2 0.3333 0.6667 0.8718 1
Pu Pu2 2 0.3333 0.6667 0.2389 1
Cl Cl3 6 0.0110 0.5055 0.1134 1
Cl Cl4 6 0.1642 0.3283 0.3530 1
] | 0.131 | 0.0 | 0.079 | 0.0 |
MP | HoTl(MoO4)2 | data_[Ho4Tl4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1349]
_cell_length_b [18.8401]
_cell_length_c [8.1606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [HoTl(MoO4)2]
_chemical_formula_sum '[Ho4 Tl4 Mo8 O32]'
_cell_volume [789.4674]
_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 0.0000 0.0065 0.2500 1
Tl Tl1 4 0.0000 0.2306 0.7500 1
Mo Mo2 8 0.0224 0.4006 0.0154 1
O O3 8 0.0993 0.3132 0.4759 1
O O4 8 0.2326 0.4031 0.8390 1
O O5 8 0.2426 0.4109 0.1893 1
O O6 8 0.2459 0.0356 0.0056 1
] | 3.291 | 0.0 | 0.5703 | 0.0 |
MP | Li3Mn(PO4)2 | data_[Li6Mn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5091]
_cell_length_b [5.3588]
_cell_length_c [6.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Mn(PO4)2]
_chemical_formula_sum '[Li6 Mn2 P4 O16]'
_cell_volume [282.6760]
_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 0.1686 0.5000 0.7306 1
Li Li1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
P P3 4 0.1465 0.5000 0.2324 1
O O4 8 0.0304 0.2659 0.2305 1
O O5 4 0.2443 0.5000 0.4392 1
O O6 4 0.2473 0.5000 0.0313 1
] | 0.565 | 0.04 | 0.222 | 0.0456 |
MP | Lu2P4O13 | data_[Lu8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7440]
_cell_length_b [9.4970]
_cell_length_c [13.8341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Lu2P4O13]
_chemical_formula_sum '[Lu8 P16 O52]'
_cell_volume [1103.6483]
_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
[
Lu Lu0 4 0.0279 0.5034 0.2209 1
Lu Lu1 4 0.4464 0.0013 0.7376 1
P P2 4 0.1443 0.7397 0.4362 1
P P3 4 0.2172 0.7046 0.6576 1
P P4 4 0.2875 0.2302 0.3457 1
P P5 4 0.4959 0.7498 0.4391 1
O O6 4 0.0388 0.6322 0.9116 1
O O7 4 0.1102 0.6208 0.3617 1
O O8 4 0.1191 0.6281 0.7158 1
O O9 4 0.1285 0.6754 0.5400 1
O O10 4 0.1370 0.1628 0.3587 1
O O11 4 0.2200 0.6320 0.1733 1
O O12 4 0.2516 0.1345 0.7790 1
O O13 4 0.3279 0.7050 0.9606 1
O O14 4 0.3847 0.6474 0.6762 1
O O15 4 0.3903 0.1269 0.3086 1
O O16 4 0.3921 0.2064 0.9530 1
O O17 4 0.4359 0.1237 0.6000 1
O O18 4 0.4696 0.6191 0.3754 1
] | 5.613 | 0.021 | 0.7022 | 0.0275 |
MP | Cs4Ru2Cl10O | data_[Cs16Ru8Cl40O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ru 2.2000 1.3000 0.6610
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.9970]
_cell_length_b [14.1896]
_cell_length_c [12.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cs4Ru2Cl10O]
_chemical_formula_sum '[Cs16 Ru8 Cl40 O4]'
_cell_volume [2161.0327]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0220 0.1386 0.7846 1
Cs Cs1 8 0.2105 0.6359 0.3939 1
Ru Ru2 8 0.0853 0.5940 0.0530 1
Cl Cl3 8 0.0191 0.1018 0.2856 1
Cl Cl4 8 0.0311 0.2162 0.5177 1
Cl Cl5 8 0.1963 0.7166 0.1238 1
Cl Cl6 8 0.2005 0.6041 0.8989 1
Cl Cl7 8 0.2166 0.0112 0.6327 1
O O8 4 0.0000 0.0000 0.5000 1
] | 0.622 | 0.0 | 0.2361 | 0.0 |
MP | LiP3W2O13 | data_[Li4P12W8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8418]
_cell_length_b [14.2032]
_cell_length_c [8.9072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiP3W2O13]
_chemical_formula_sum '[Li4 P12 W8 O52]'
_cell_volume [1111.5132]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
P P1 8 0.0542 0.2058 0.4397 1
P P2 4 0.0000 0.4883 0.7500 1
W W3 8 0.2445 0.4165 0.6709 1
O O4 8 0.0523 0.4491 0.4177 1
O O5 8 0.0920 0.1624 0.0942 1
O O6 8 0.1242 0.2758 0.5969 1
O O7 8 0.1326 0.4231 0.7934 1
O O8 8 0.1681 0.1311 0.4671 1
O O9 8 0.1707 0.0271 0.7678 1
O O10 4 0.0000 0.2611 0.2500 1
] | 3.836 | 0.099 | 0.6075 | 0.0922 |
MP | NaCa4Ti4Nb(SiO5)5 | data_[Na2Ca8Ti8Nb2Si10O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5145]
_cell_length_b [5.5312]
_cell_length_c [32.8601]
_cell_angle_alpha [91.6271]
_cell_angle_beta [91.5382]
_cell_angle_gamma [105.2863]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCa4Ti4Nb(SiO5)5]
_chemical_formula_sum '[Na2 Ca8 Ti8 Nb2 Si10 O50]'
_cell_volume [965.8351]
_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 1 0.2709 0.9326 0.4546 1
Na Na1 1 0.6732 0.3329 0.2539 1
Ca Ca2 1 0.0726 0.7276 0.0487 1
Ca Ca3 1 0.1321 0.4707 0.3462 1
Ca Ca4 1 0.3286 0.6726 0.7496 1
Ca Ca5 1 0.4723 0.1277 0.8499 1
Ca Ca6 1 0.5296 0.8731 0.1468 1
Ca Ca7 1 0.7305 0.0700 0.5488 1
Ca Ca8 1 0.8703 0.5268 0.6498 1
Ca Ca9 1 0.9292 0.2739 0.9491 1
Ti Ti10 1 0.0973 0.0991 0.7003 1
Ti Ti11 1 0.2954 0.2938 0.6014 1
Ti Ti12 1 0.3014 0.3023 0.0973 1
Ti Ti13 1 0.4924 0.4906 0.5034 1
Ti Ti14 1 0.5032 0.5008 0.9982 1
Ti Ti15 1 0.7003 0.7028 0.8989 1
Ti Ti16 1 0.8961 0.8935 0.3009 1
Ti Ti17 1 0.9016 0.8992 0.7995 1
Nb Nb18 1 0.1033 0.1097 0.2003 1
Nb Nb19 1 0.6966 0.7038 0.4028 1
Si Si20 1 0.0804 0.7163 0.5516 1
Si Si21 1 0.1193 0.4799 0.8499 1
Si Si22 1 0.2807 0.9201 0.9495 1
Si Si23 1 0.3231 0.6880 0.2507 1
Si Si24 1 0.4812 0.1179 0.3487 1
Si Si25 1 0.5172 0.8777 0.6508 1
Si Si26 1 0.6793 0.3187 0.7505 1
Si Si27 1 0.7208 0.0809 0.0486 1
Si Si28 1 0.8803 0.5210 0.1470 1
Si Si29 1 0.9200 0.2847 0.4525 1
O O30 1 0.0322 0.4593 0.5788 1
O O31 1 0.0385 0.9120 0.9185 1
O O32 1 0.0666 0.9300 0.7506 1
O O33 1 0.0692 0.6429 0.2776 1
O O34 1 0.0851 0.9588 0.5828 1
O O35 1 0.1118 0.2369 0.8191 1
O O36 1 0.1285 0.2654 0.6512 1
O O37 1 0.1409 0.5691 0.1211 1
O O38 1 0.1610 0.2968 0.4833 1
O O39 1 0.1649 0.7364 0.8231 1
O O40 1 0.2356 0.6633 0.9762 1
O O41 1 0.2418 0.1133 0.3175 1
O O42 1 0.2597 0.8330 0.6777 1
O O43 1 0.2797 0.1373 0.1480 1
O O44 1 0.2875 0.1618 0.9805 1
O O45 1 0.3085 0.4495 0.2183 1
O O46 1 0.3311 0.4677 0.0486 1
O O47 1 0.3450 0.7591 0.5273 1
O O48 1 0.3607 0.4878 0.8811 1
O O49 1 0.3629 0.9346 0.2216 1
O O50 1 0.4349 0.8560 0.3742 1
O O51 1 0.4366 0.3096 0.7195 1
O O52 1 0.4623 0.0351 0.0751 1
O O53 1 0.4652 0.3244 0.5518 1
O O54 1 0.4843 0.3586 0.3800 1
O O55 1 0.5088 0.6336 0.6203 1
O O56 1 0.5264 0.6643 0.4515 1
O O57 1 0.5383 0.9659 0.9228 1
O O58 1 0.5621 0.1354 0.6245 1
O O59 1 0.5626 0.6990 0.2817 1
O O60 1 0.6346 0.0622 0.7774 1
O O61 1 0.6413 0.5164 0.1158 1
O O62 1 0.6675 0.2415 0.4798 1
O O63 1 0.6678 0.5314 0.9494 1
O O64 1 0.6862 0.5611 0.7814 1
O O65 1 0.7140 0.8383 0.0179 1
O O66 1 0.7311 0.8673 0.8501 1
O O67 1 0.7483 0.1634 0.3250 1
O O68 1 0.7593 0.8856 0.6820 1
O O69 1 0.7668 0.3375 0.0219 1
O O70 1 0.8373 0.2595 0.1722 1
O O71 1 0.8379 0.7084 0.5208 1
O O72 1 0.8616 0.4350 0.8766 1
O O73 1 0.8774 0.7315 0.3497 1
O O74 1 0.8862 0.7610 0.1783 1
O O75 1 0.9039 0.0445 0.4204 1
O O76 1 0.9294 0.0658 0.2492 1
O O77 1 0.9371 0.3637 0.7238 1
O O78 1 0.9585 0.5318 0.4236 1
O O79 1 0.9614 0.0884 0.0801 1
] | 2.921 | 0.003 | 0.5419 | 0.0058 |
MP | Na4Ga3Ge3B(HO3)4 | data_[Na8Ga6Ge6B2H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.2423]
_cell_length_b [9.2423]
_cell_length_c [9.2423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Na4Ga3Ge3B(HO3)4]
_chemical_formula_sum '[Na8 Ga6 Ge6 B2 H8 O24]'
_cell_volume [789.4660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1706 0.1706 0.1706 1
Ga Ga1 6 0.0000 0.5000 0.2500 1
Ge Ge2 6 0.0000 0.2500 0.5000 1
B B3 2 0.0000 0.0000 0.0000 1
H H4 8 0.0769 0.0769 0.9231 1
O O5 24 0.0810 0.3535 0.6392 1
] | 3.564 | 0.06 | 0.5896 | 0.0626 |
MP | V2Si4O11 | data_[V4Si8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9934]
_cell_length_b [7.3798]
_cell_length_c [8.6180]
_cell_angle_alpha [99.3527]
_cell_angle_beta [101.2815]
_cell_angle_gamma [104.8477]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Si4O11]
_chemical_formula_sum '[V4 Si8 O22]'
_cell_volume [410.8682]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1152 0.3768 0.6139 1
V V1 2 0.3873 0.6249 0.3852 1
Si Si2 2 0.0424 0.7821 0.7767 1
Si Si3 2 0.2283 0.0185 0.3961 1
Si Si4 2 0.2304 0.3803 0.0227 1
Si Si5 2 0.4802 0.7788 0.7792 1
O O6 2 0.0157 0.0419 0.2955 1
O O7 2 0.0232 0.2444 0.0575 1
O O8 2 0.0687 0.4169 0.3731 1
O O9 2 0.1797 0.8004 0.4290 1
O O10 2 0.1885 0.4075 0.8395 1
O O11 2 0.2857 0.8366 0.8152 1
O O12 2 0.3045 0.5809 0.1602 1
O O13 2 0.3202 0.2027 0.5552 1
O O14 2 0.3933 0.0422 0.2851 1
O O15 2 0.3959 0.2587 0.0568 1
O O16 2 0.4123 0.5816 0.6267 1
] | 0.38 | 0.097 | 0.1706 | 0.0907 |
MP | Ba2CaWO6 | data_[Ba4Ca2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.0241]
_cell_length_b [6.0241]
_cell_length_c [8.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2CaWO6]
_chemical_formula_sum '[Ba4 Ca2 W2 O12]'
_cell_volume [309.8061]
_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 0.0000 0.5000 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2208 0.2391 0.5000 1
O O4 4 0.0000 0.0000 0.2703 1
] | 3.187 | 0.003 | 0.5626 | 0.0058 |
MP | LiLa(C2O5)2 | data_[Li4La4C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.9300]
_cell_length_b [7.6808]
_cell_length_c [9.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiLa(C2O5)2]
_chemical_formula_sum '[Li4 La4 C16 O40]'
_cell_volume [924.9034]
_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 0.2989 0.3090 0.4102 1
La La1 4 0.2543 0.2210 0.7844 1
C C2 4 0.2773 0.1714 0.1335 1
C C3 4 0.2852 0.3723 0.1197 1
C C4 4 0.4791 0.2238 0.6661 1
C C5 2 0.0000 0.1248 0.7500 1
C C6 2 0.0000 0.3283 0.7500 1
O O7 4 0.0256 0.2672 0.4167 1
O O8 4 0.0838 0.0511 0.7343 1
O O9 4 0.0870 0.4020 0.7471 1
O O10 4 0.1226 0.2617 0.4733 1
O O11 4 0.2531 0.0843 0.0183 1
O O12 4 0.2776 0.4337 0.9955 1
O O13 4 0.2929 0.1105 0.2597 1
O O14 4 0.2958 0.4582 0.2346 1
O O15 4 0.3776 0.2302 0.6146 1
O O16 4 0.4526 0.2217 0.9062 1
] | 1.01 | 0.656 | 0.3167 | 0.3522 |
MP | SrCaGe | data_[Sr4Ca4Ge4]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1560]
_cell_length_b [4.9693]
_cell_length_c [9.2073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCaGe]
_chemical_formula_sum '[Sr4 Ca4 Ge4]'
_cell_volume [373.1666]
_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 0.0220 0.2500 0.6783 1
Ca Ca1 4 0.1474 0.2500 0.0732 1
Ge Ge2 4 0.2332 0.7500 0.8935 1
] | 0.436 | 0.0 | 0.1872 | 0.0 |
MP | TiZnN2 | data_[Ti4Zn4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.7001]
_cell_length_b [6.5819]
_cell_length_c [5.2481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TiZnN2]
_chemical_formula_sum '[Ti4 Zn4 N8]'
_cell_volume [196.8968]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0830 0.3743 0.9962 1
Zn Zn1 4 0.0873 0.8761 0.9971 1
N N2 4 0.0699 0.3860 0.3652 1
N N3 4 0.0903 0.8643 0.3916 1
] | 2.342 | 0.0 | 0.4906 | 0.0 |
MP | Tl2CdGeTe4 | data_[Tl4Cd2Ge2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.6166]
_cell_length_b [8.6166]
_cell_length_c [7.1863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Tl2CdGeTe4]
_chemical_formula_sum '[Tl4 Cd2 Ge2 Te8]'
_cell_volume [533.5466]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.5000 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.1732 0.1732 0.7760 1
] | 0.351 | 0.005 | 0.1615 | 0.0088 |
MP | TaAlO4 | data_[Ta4Al4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.5373]
_cell_length_b [6.5373]
_cell_length_c [5.9676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TaAlO4]
_chemical_formula_sum '[Ta4 Al4 O16]'
_cell_volume [255.0351]
_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
[
Ta Ta0 4 0.0000 0.0000 0.7617 1
Al Al1 4 0.0000 0.0000 0.2514 1
O O2 8 0.0000 0.3004 0.2532 1
O O3 8 0.0000 0.3064 0.7403 1
] | 2.353 | 0.066 | 0.4917 | 0.0675 |
MP | LiC6N9Cl | data_[Li4C24N36Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.0582]
_cell_length_b [8.1324]
_cell_length_c [7.4712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiC6N9Cl]
_chemical_formula_sum '[Li4 C24 N36 Cl4]'
_cell_volume [854.1535]
_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 0.1634 0.2752 1
C C1 8 0.0840 0.4114 0.7679 1
C C2 8 0.1717 0.3437 0.2671 1
C C3 8 0.2485 0.0966 0.2674 1
N N4 8 0.0869 0.4239 0.2637 1
N N5 8 0.1660 0.1787 0.2661 1
N N6 8 0.1662 0.3251 0.7686 1
N N7 8 0.2470 0.0703 0.7704 1
N N8 4 0.0000 0.3288 0.7774 1
Cl Cl9 4 0.0000 0.0832 0.5859 1
] | 0.187 | 0.272 | 0.103 | 0.1948 |
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