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 | Zn3InGaO6 | data_[Zn9In3Ga3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3370]
_cell_length_b [3.3370]
_cell_length_c [42.1246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn3InGaO6]
_chemical_formula_sum '[Zn9 In3 Ga3 O18]'
_cell_volume [406.2305]
_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
[
Zn Zn0 3 0.0000 0.0000 0.2610 1
Zn Zn1 3 0.0000 0.0000 0.7411 1
Zn Zn2 3 0.0000 0.0000 0.8657 1
In In3 3 0.0000 0.0000 0.0009 1
Ga Ga4 3 0.0000 0.0000 0.1372 1
O O5 3 0.0000 0.0000 0.0898 1
O O6 3 0.0000 0.0000 0.1847 1
O O7 3 0.0000 0.0000 0.3083 1
O O8 3 0.0000 0.0000 0.6939 1
O O9 3 0.0000 0.0000 0.8043 1
O O10 3 0.0000 0.0000 0.9132 1
] | 0.945 | 0.013 | 0.3047 | 0.0188 |
MP | AgAuF4 | data_[Ag4Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.8767]
_cell_length_b [5.8767]
_cell_length_c [10.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AgAuF4]
_chemical_formula_sum '[Ag4 Au4 F16]'
_cell_volume [378.6769]
_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 0.0000 0.0000 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1699 0.3301 0.3723 1
] | 1.027 | 0.0 | 0.3197 | 0.0 |
MP | Na2Si2S5 | data_[Na16Si16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.8407]
_cell_length_b [12.9162]
_cell_length_c [10.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2Si2S5]
_chemical_formula_sum '[Na16 Si16 S40]'
_cell_volume [1747.9976]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1506 0.0000 0.0000 1
Na Na1 8 0.1616 0.2587 0.2500 1
Si Si2 8 0.0000 0.2532 0.5855 1
Si Si3 8 0.1350 0.4455 0.7500 1
S S4 16 0.1396 0.3477 0.5830 1
S S5 8 0.0000 0.1608 0.0756 1
S S6 8 0.2338 0.0374 0.7500 1
S S7 4 0.0000 0.1547 0.7500 1
S S8 4 0.0000 0.4564 0.2500 1
] | 3.599 | 0.0 | 0.5919 | 0.0 |
MP | Zn2SeCl2O3 | data_[Zn8Se4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9037]
_cell_length_b [10.4449]
_cell_length_c [7.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2SeCl2O3]
_chemical_formula_sum '[Zn8 Se4 Cl8 O12]'
_cell_volume [636.2144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0834 0.7214 0.1253 1
Zn Zn1 4 0.2269 0.0107 0.8938 1
Se Se2 4 0.1835 0.5325 0.8126 1
Cl Cl3 4 0.2195 0.2188 0.9621 1
Cl Cl4 4 0.3955 0.5970 0.2418 1
O O5 4 0.0146 0.5469 0.2214 1
O O6 4 0.1225 0.6820 0.8786 1
O O7 4 0.1921 0.5912 0.6056 1
] | 4.094 | 0.0 | 0.6235 | 0.0 |
MP | Ba6Ru2Pt(ClO6)2 | data_[Ba6Ru2Pt1Cl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9074]
_cell_length_b [5.9074]
_cell_length_c [15.2807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba6Ru2Pt(ClO6)2]
_chemical_formula_sum '[Ba6 Ru2 Pt1 Cl2 O12]'
_cell_volume [461.8194]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.0810 1
Ba Ba1 2 0.3333 0.6667 0.3656 1
Ba Ba2 2 0.3333 0.6667 0.7859 1
Ru Ru3 2 0.0000 0.0000 0.1827 1
Pt Pt4 1 0.0000 0.0000 0.0000 1
Cl Cl5 2 0.3333 0.6667 0.5778 1
O O6 6 0.1516 0.3032 0.9129 1
O O7 6 0.1609 0.3218 0.2440 1
] | 0.123 | 0.0 | 0.0753 | 0.0 |
MP | Ba2LiSi3 | data_[Ba32Li16Si48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7597]
_cell_length_b [15.2312]
_cell_length_c [19.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba2LiSi3]
_chemical_formula_sum '[Ba32 Li16 Si48]'
_cell_volume [2609.3156]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0000 0.0000 0.1243 1
Ba Ba1 16 0.0000 0.0000 0.3748 1
Li Li2 16 0.0000 0.1676 0.0000 1
Si Si3 32 0.0131 0.1713 0.7536 1
Si Si4 16 0.0000 0.1578 0.5000 1
] | 0.092 | 0.0 | 0.0604 | 0.0 |
MP | CsMgPO4 | data_[Cs4Mg4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0612]
_cell_length_b [5.5936]
_cell_length_c [9.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsMgPO4]
_chemical_formula_sum '[Cs4 Mg4 P4 O16]'
_cell_volume [501.7551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0019 0.7500 0.1955 1
Mg Mg1 4 0.1768 0.7500 0.5813 1
P P2 4 0.2055 0.2500 0.4150 1
O O3 8 0.2352 0.5245 0.9896 1
O O4 4 0.0354 0.2500 0.4148 1
O O5 4 0.2362 0.7500 0.7685 1
] | 4.417 | 0.0 | 0.6422 | 0.0 |
MP | CsSbCl6 | data_[Cs4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7902]
_cell_length_b [6.7753]
_cell_length_c [12.9338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSbCl6]
_chemical_formula_sum '[Cs4 Sb4 Cl24]'
_cell_volume [1093.8154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1215 0.2500 1
Sb Sb1 4 0.2500 0.2500 0.0000 1
Cl Cl2 8 0.0835 0.3716 0.8942 1
Cl Cl3 8 0.1585 0.0405 0.5411 1
Cl Cl4 8 0.2164 0.4128 0.1545 1
] | 2.083 | 0.0 | 0.4642 | 0.0 |
MP | LiB3O5 | data_[Li4B12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.5185]
_cell_length_b [7.4243]
_cell_length_c [5.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiB3O5]
_chemical_formula_sum '[Li4 B12 O20]'
_cell_volume [332.5664]
_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 0.0805 0.0689 0.0138 1
B B1 4 0.0089 0.6642 0.1425 1
B B2 4 0.1592 0.7470 0.7688 1
B B3 4 0.1924 0.4410 0.9498 1
O O4 4 0.0585 0.7973 0.9684 1
O O5 4 0.0830 0.5029 0.1461 1
O O6 4 0.1141 0.2939 0.8011 1
O O7 4 0.1651 0.8716 0.5756 1
O O8 4 0.2402 0.5881 0.7710 1
] | 6.484 | 0.007 | 0.7388 | 0.0115 |
MP | MnBiO3 | data_[Mn8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6849]
_cell_length_b [5.6829]
_cell_length_c [9.9845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MnBiO3]
_chemical_formula_sum '[Mn8 Bi8 O24]'
_cell_volume [514.7876]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0043 0.2230 0.2431 1
Mn Mn1 4 0.2554 0.2478 0.9933 1
Bi Bi2 4 0.1380 0.2108 0.6216 1
Bi Bi3 4 0.3672 0.2873 0.3675 1
O O4 4 0.0992 0.1800 0.0732 1
O O5 4 0.1518 0.5498 0.8586 1
O O6 4 0.1562 0.0323 0.8307 1
O O7 4 0.3549 0.0610 0.6219 1
O O8 4 0.3621 0.4546 0.1576 1
O O9 4 0.4116 0.3187 0.9132 1
] | 0.096 | 0.03 | 0.0624 | 0.0364 |
MP | LaHo3Mn8O20 | data_[La1Ho3Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.4344]
_cell_length_b [5.7936]
_cell_length_c [8.6196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaHo3Mn8O20]
_chemical_formula_sum '[La1 Ho3 Mn8 O20]'
_cell_volume [371.2520]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.3623 0.0000 0.3296 1
Ho Ho1 1 0.1389 0.0000 0.8300 1
Ho Ho2 1 0.6429 0.0000 0.6729 1
Ho Ho3 1 0.8604 0.0000 0.1696 1
Mn Mn4 2 0.5012 0.2552 0.9977 1
Mn Mn5 2 0.9965 0.2544 0.5015 1
Mn Mn6 1 0.0855 0.5000 0.1486 1
Mn Mn7 1 0.4130 0.5000 0.6530 1
Mn Mn8 1 0.5957 0.5000 0.3507 1
Mn Mn9 1 0.9103 0.5000 0.8488 1
O O10 2 0.0005 0.2686 0.9979 1
O O11 2 0.0917 0.2434 0.2916 1
O O12 2 0.3933 0.2399 0.7927 1
O O13 2 0.5096 0.2750 0.5062 1
O O14 2 0.6138 0.2461 0.2041 1
O O15 2 0.8934 0.2404 0.7078 1
O O16 1 0.1518 0.5000 0.5658 1
O O17 1 0.1565 0.0000 0.5623 1
O O18 1 0.3381 0.0000 0.0486 1
O O19 1 0.3488 0.5000 0.0671 1
O O20 1 0.6515 0.5000 0.9309 1
O O21 1 0.6632 0.0000 0.9421 1
O O22 1 0.8343 0.0000 0.4436 1
O O23 1 0.8469 0.5000 0.4374 1
] | 1.237 | 0.024 | 0.355 | 0.0305 |
MP | SrC20 | data_[Sr6C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [11.2075]
_cell_length_b [11.2075]
_cell_length_c [11.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [SrC20]
_chemical_formula_sum '[Sr6 C120]'
_cell_volume [1407.7696]
_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
[
Sr Sr0 6 0.0000 0.2426 0.5000 1
C C1 24 0.0645 0.2069 0.2321 1
C C2 24 0.1043 0.2717 0.1280 1
C C3 24 0.2281 0.3720 0.3956 1
C C4 24 0.2684 0.4358 0.2934 1
C C5 12 0.0000 0.3115 0.0637 1
C C6 12 0.1867 0.4362 0.5000 1
] | 0.312 | 0.284 | 0.1488 | 0.2009 |
MP | Re2S2NCl11 | data_[Re8S8N4Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4950]
_cell_length_b [13.3650]
_cell_length_c [11.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Re2S2NCl11]
_chemical_formula_sum '[Re8 S8 N4 Cl44]'
_cell_volume [1903.0987]
_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
[
Re Re0 8 0.0974 0.1737 0.7186 1
S S1 8 0.0760 0.3224 0.3739 1
N N2 4 0.0000 0.2947 0.2500 1
Cl Cl3 8 0.0788 0.2477 0.8979 1
Cl Cl4 8 0.0860 0.4721 0.3971 1
Cl Cl5 8 0.1167 0.1046 0.5482 1
Cl Cl6 8 0.1880 0.3184 0.6885 1
Cl Cl7 8 0.2355 0.3978 0.1707 1
Cl Cl8 4 0.0000 0.0240 0.7500 1
] | 0.374 | 0.073 | 0.1687 | 0.0729 |
MP | NaFe9Si6B3H2O31 | data_[Na1Fe9Si6B3H2O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
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 [P1]
_cell_length_a [7.6159]
_cell_length_b [9.8037]
_cell_length_c [9.8065]
_cell_angle_alpha [113.7152]
_cell_angle_beta [104.8577]
_cell_angle_gamma [104.7855]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaFe9Si6B3H2O31]
_chemical_formula_sum '[Na1 Fe9 Si6 B3 H2 O31]'
_cell_volume [592.4572]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2391 0.0022 0.9918 1
Fe Fe1 1 0.3514 0.4370 0.7716 1
Fe Fe2 1 0.3528 0.7863 0.4476 1
Fe Fe3 1 0.5674 0.2128 0.6596 1
Fe Fe4 1 0.5772 0.9999 0.8094 1
Fe Fe5 1 0.5785 0.6657 0.2291 1
Fe Fe6 1 0.5856 0.8219 0.9987 1
Fe Fe7 1 0.7635 0.1847 0.1821 1
Fe Fe8 1 0.9098 0.3329 0.5608 1
Fe Fe9 1 0.9146 0.5598 0.3336 1
Si Si10 1 0.0006 0.1861 0.8126 1
Si Si11 1 0.1869 0.1909 0.3759 1
Si Si12 1 0.1916 0.3798 0.1919 1
Si Si13 1 0.8107 0.6210 0.8129 1
Si Si14 1 0.8134 0.8131 0.6255 1
Si Si15 1 0.9968 0.8104 0.1854 1
B B16 1 0.2377 0.6710 0.6717 1
B B17 1 0.5632 0.9966 0.3226 1
B B18 1 0.5654 0.3270 0.9979 1
H H19 1 0.2616 0.6198 0.0009 1
H H20 1 0.6459 0.3900 0.3905 1
O O21 1 0.0760 0.7216 0.2820 1
O O22 1 0.0774 0.2814 0.7212 1
O O23 1 0.1576 0.0001 0.2731 1
O O24 1 0.1659 0.2782 0.0018 1
O O25 1 0.1744 0.5259 0.6732 1
O O26 1 0.1746 0.6693 0.5259 1
O O27 1 0.2671 0.2756 0.2748 1
O O28 1 0.3574 0.2807 0.5606 1
O O29 1 0.3609 0.5645 0.2816 1
O O30 1 0.3664 0.8151 0.8151 1
O O31 1 0.3873 0.6133 0.9997 1
O O32 1 0.4006 0.0007 0.6155 1
O O33 1 0.5052 0.8542 0.3293 1
O O34 1 0.5069 0.3333 0.8556 1
O O35 1 0.5401 0.9900 0.1760 1
O O36 1 0.5461 0.1813 0.9930 1
O O37 1 0.6001 0.6222 0.8238 1
O O38 1 0.6002 0.8178 0.6222 1
O O39 1 0.6458 0.1439 0.4677 1
O O40 1 0.6478 0.4723 0.1455 1
O O41 1 0.7609 0.9878 0.9828 1
O O42 1 0.7746 0.7986 0.1736 1
O O43 1 0.7786 0.3974 0.3971 1
O O44 1 0.7823 0.1805 0.8042 1
O O45 1 0.7922 0.4347 0.7171 1
O O46 1 0.7971 0.7198 0.4388 1
O O47 1 0.8848 0.7200 0.7224 1
O O48 1 0.9797 0.2036 0.3808 1
O O49 1 0.9839 0.3846 0.2022 1
O O50 1 0.9912 0.7234 0.9989 1
O O51 1 0.9913 0.9991 0.7320 1
] | 1.401 | 0.009 | 0.3797 | 0.014 |
MP | Sr5W3O14 | data_[Sr20W12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.8218]
_cell_length_b [11.0653]
_cell_length_c [10.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sr5W3O14]
_chemical_formula_sum '[Sr20 W12 O56]'
_cell_volume [1306.6449]
_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 0.0145 0.2432 0.7583 1
Sr Sr1 8 0.2494 0.7239 0.0028 1
Sr Sr2 4 0.0000 0.0000 0.5000 1
W W3 8 0.2461 0.0023 0.2529 1
W W4 4 0.0000 0.0000 0.0000 1
O O5 8 0.0450 0.6673 0.5087 1
O O6 8 0.1173 0.0482 0.1299 1
O O7 8 0.1267 0.0405 0.8782 1
O O8 8 0.1349 0.6087 0.8376 1
O O9 8 0.1405 0.6109 0.1706 1
O O10 8 0.1752 0.1263 0.3569 1
O O11 8 0.1844 0.1243 0.6526 1
] | 2.406 | 0.022 | 0.4968 | 0.0285 |
MP | RbCr5S8 | data_[Rb2Cr10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.7267]
_cell_length_b [3.4668]
_cell_length_c [8.7530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbCr5S8]
_chemical_formula_sum '[Rb2 Cr10 S16]'
_cell_volume [520.2835]
_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 0.4989 0.0000 0.4992 1
Cr Cr1 2 0.0063 0.0000 0.9981 1
Cr Cr2 2 0.1537 0.5000 0.9893 1
Cr Cr3 2 0.2052 0.5000 0.3273 1
Cr Cr4 2 0.2949 0.0000 0.6653 1
Cr Cr5 2 0.3406 0.0000 0.0206 1
S S6 2 0.0736 0.5000 0.1609 1
S S7 2 0.0900 0.0000 0.8271 1
S S8 2 0.1718 0.0000 0.4830 1
S S9 2 0.2376 0.0000 0.1546 1
S S10 2 0.2585 0.5000 0.8464 1
S S11 2 0.3286 0.5000 0.5137 1
S S12 2 0.4143 0.5000 0.1635 1
S S13 2 0.4258 0.0000 0.8509 1
] | 0.353 | 0.037 | 0.1621 | 0.0429 |
MP | CeSe2 | data_[Ce18Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [24.1043]
_cell_length_b [24.1043]
_cell_length_c [8.5292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce18 Se36]'
_cell_volume [4291.6525]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 18 0.0809 0.5405 0.7436 1
Se Se1 18 0.0000 0.1789 0.0000 1
Se Se2 9 0.0000 0.5000 0.0000 1
Se Se3 9 0.0000 0.5000 0.5000 1
] | 0.854 | 0.568 | 0.287 | 0.3213 |
MP | Te4Pb5Se | data_[Te8Pb10Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5872]
_cell_length_b [4.5872]
_cell_length_c [32.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Te4Pb5Se]
_chemical_formula_sum '[Te8 Pb10 Se2]'
_cell_volume [693.8238]
_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
[
Te Te0 4 0.0000 0.0000 0.0998 1
Te Te1 4 0.0000 0.0000 0.3006 1
Pb Pb2 4 0.0000 0.0000 0.2001 1
Pb Pb3 4 0.0000 0.0000 0.4024 1
Pb Pb4 2 0.0000 0.0000 0.0000 1
Se Se5 2 0.0000 0.0000 0.5000 1
] | 0.413 | 0.02 | 0.1805 | 0.0264 |
MP | CsNd(MoO4)2 | data_[Cs4Nd4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1203]
_cell_length_b [10.8155]
_cell_length_c [8.0527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsNd(MoO4)2]
_chemical_formula_sum '[Cs4 Nd4 Mo8 O32]'
_cell_volume [724.5238]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1960 0.7500 1
Nd Nd1 4 0.0000 0.2298 0.2500 1
Mo Mo2 8 0.1910 0.4995 0.2338 1
O O3 8 0.0234 0.3949 0.4696 1
O O4 8 0.1388 0.0772 0.2033 1
O O5 8 0.1852 0.4284 0.9261 1
O O6 8 0.2295 0.1545 0.6294 1
] | 3.248 | 0.035 | 0.5672 | 0.0411 |
MP | CsBC3NO2F9 | data_[Cs2B2C6N2O4F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
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 [P-1]
_cell_length_a [6.5314]
_cell_length_b [7.9131]
_cell_length_c [9.9090]
_cell_angle_alpha [91.5853]
_cell_angle_beta [97.2322]
_cell_angle_gamma [91.7236]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsBC3NO2F9]
_chemical_formula_sum '[Cs2 B2 C6 N2 O4 F18]'
_cell_volume [507.5758]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0097 0.7361 0.1954 1
B B1 2 0.3824 0.7641 0.7447 1
C C2 2 0.2546 0.6903 0.6007 1
C C3 2 0.4308 0.3612 0.1992 1
C C4 2 0.4756 0.9570 0.7281 1
N N5 2 0.2201 0.7679 0.8539 1
O O6 2 0.1402 0.9027 0.8833 1
O O7 2 0.1760 0.6325 0.9072 1
F F8 2 0.0845 0.7825 0.5566 1
F F9 2 0.1794 0.5264 0.6087 1
F F10 2 0.2718 0.3611 0.2780 1
F F11 2 0.3329 0.0656 0.6673 1
F F12 2 0.3418 0.3125 0.0693 1
F F13 2 0.3641 0.0385 0.3493 1
F F14 2 0.3727 0.6877 0.4956 1
F F15 2 0.4462 0.9638 0.1491 1
F F16 2 0.4884 0.5292 0.1919 1
] | 3.403 | 0.508 | 0.5784 | 0.2988 |
MP | NaPb2IO6 | data_[Na4Pb8I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2847]
_cell_length_b [8.2847]
_cell_length_c [8.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaPb2IO6]
_chemical_formula_sum '[Na4 Pb8 I4 O24]'
_cell_volume [568.6209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Pb Pb1 8 0.2500 0.2500 0.2500 1
I I2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2289 1
] | 2.609 | 0.04 | 0.5154 | 0.0456 |
MP | Nb2F5 | data_[Nb12F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.3576]
_cell_length_b [8.3576]
_cell_length_c [8.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Nb2F5]
_chemical_formula_sum '[Nb12 F30]'
_cell_volume [583.7652]
_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
[
Nb Nb0 12 0.0000 0.0000 0.2394 1
F F1 24 0.0000 0.2501 0.2501 1
F F2 6 0.0000 0.0000 0.5000 1
] | 0.151 | 0.0 | 0.0879 | 0.0 |
MP | Ba6La2Fe4O15 | data_[Ba24La8Fe16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Cc]
_cell_length_a [12.0871]
_cell_length_b [20.7960]
_cell_length_c [7.2285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba6La2Fe4O15]
_chemical_formula_sum '[Ba24 La8 Fe16 O60]'
_cell_volume [1816.9602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0003 0.0003 0.9958 1
Ba Ba1 4 0.0020 0.3330 0.9756 1
Ba Ba2 4 0.2394 0.4124 0.6629 1
Ba Ba3 4 0.2591 0.0878 0.1610 1
Ba Ba4 4 0.2834 0.2383 0.8280 1
Ba Ba5 4 0.4983 0.3257 0.1627 1
La La6 4 0.2181 0.2605 0.3310 1
La La7 4 0.4994 0.0204 0.8371 1
Fe Fe8 4 0.2312 0.4132 0.1670 1
Fe Fe9 4 0.2691 0.0885 0.6567 1
Fe Fe10 4 0.4973 0.3217 0.6632 1
Fe Fe11 4 0.4981 0.1653 0.0233 1
O O12 4 0.0088 0.2494 0.3397 1
O O13 4 0.1190 0.2955 0.6591 1
O O14 4 0.1258 0.3783 0.3429 1
O O15 4 0.1295 0.1950 0.0385 1
O O16 4 0.1349 0.4687 0.0277 1
O O17 4 0.1462 0.0485 0.7603 1
O O18 4 0.2303 0.1612 0.5081 1
O O19 4 0.2694 0.3378 0.0425 1
O O20 4 0.3548 0.4552 0.2631 1
O O21 4 0.3641 0.0318 0.5232 1
O O22 4 0.3703 0.3050 0.5090 1
O O23 4 0.3779 0.1181 0.8390 1
O O24 4 0.3789 0.2054 0.1752 1
O O25 4 0.4948 0.4042 0.7648 1
O O26 4 0.4996 0.0822 0.1673 1
] | 2.396 | 0.0 | 0.4958 | 0.0 |
MP | Rb2Be2O3 | data_[Rb8Be8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [7.5776]
_cell_length_b [7.5776]
_cell_length_c [7.3916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Rb2Be2O3]
_chemical_formula_sum '[Rb8 Be8 O12]'
_cell_volume [424.4287]
_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 0.0041 0.2462 0.8630 1
Be Be1 8 0.0325 0.7196 0.8419 1
O O2 8 0.1284 0.6333 0.0063 1
O O3 4 0.1126 0.8874 0.7500 1
] | 3.913 | 0.031 | 0.6124 | 0.0374 |
MP | CsCa2Ta3O10 | data_[Cs1Ca2Ta3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9506]
_cell_length_b [3.9506]
_cell_length_c [15.5136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsCa2Ta3O10]
_chemical_formula_sum '[Cs1 Ca2 Ta3 O10]'
_cell_volume [242.1279]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Ca Ca1 2 0.5000 0.5000 0.1481 1
Ta Ta2 2 0.0000 0.0000 0.2754 1
Ta Ta3 1 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.5000 0.2488 1
O O5 2 0.0000 0.0000 0.1270 1
O O6 2 0.0000 0.0000 0.3914 1
O O7 2 0.0000 0.5000 0.0000 1
] | 2.18 | 0.024 | 0.4744 | 0.0305 |
MP | Cs2Xe(BrF7)4 | data_[Cs8Xe4Br16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Xe 2.6000 2.16 0.6200
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6364]
_cell_length_b [12.8913]
_cell_length_c [16.0628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2Xe(BrF7)4]
_chemical_formula_sum '[Cs8 Xe4 Br16 F112]'
_cell_volume [2616.6110]
_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 0.0450 0.5147 0.3279 1
Xe Xe1 4 0.0944 0.7500 0.5222 1
Br Br2 8 0.2060 0.5120 0.0472 1
Br Br3 4 0.1738 0.7500 0.7710 1
Br Br4 4 0.1801 0.2500 0.8214 1
F F5 8 0.0126 0.6099 0.5098 1
F F6 8 0.0723 0.6495 0.7860 1
F F7 8 0.1044 0.0303 0.9748 1
F F8 8 0.1214 0.0284 0.1348 1
F F9 8 0.1357 0.6298 0.0520 1
F F10 8 0.1690 0.6514 0.6139 1
F F11 8 0.1744 0.1085 0.8104 1
F F12 8 0.2022 0.0742 0.6214 1
F F13 8 0.2058 0.6521 0.4562 1
F F14 8 0.2210 0.0724 0.4614 1
F F15 8 0.2229 0.1500 0.2741 1
F F16 4 0.0167 0.2500 0.3823 1
F F17 4 0.0317 0.7500 0.4015 1
F F18 4 0.0448 0.2500 0.8612 1
F F19 4 0.1210 0.2500 0.7216 1
F F20 4 0.1829 0.7500 0.8799 1
F F21 4 0.1926 0.7500 0.2659 1
] | 2.942 | 0.002 | 0.5436 | 0.0042 |
MP | Rb2Ca2Be3F12 | data_[Rb8Ca8Be12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.7119]
_cell_length_b [10.7119]
_cell_length_c [10.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Ca2Be3F12]
_chemical_formula_sum '[Rb8 Ca8 Be12 F48]'
_cell_volume [1229.1452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0494 0.0494 0.0494 1
Rb Rb1 4 0.1846 0.3154 0.6846 1
Ca Ca2 4 0.0965 0.9035 0.4035 1
Ca Ca3 4 0.1665 0.6665 0.8335 1
Be Be4 12 0.0170 0.2169 0.3755 1
F F5 12 0.0015 0.0597 0.7352 1
F F6 12 0.0097 0.0798 0.3262 1
F F7 12 0.0444 0.8045 0.2238 1
F F8 12 0.0948 0.8457 0.7536 1
] | 6.823 | 0.0 | 0.7518 | 0.0 |
MP | V2Co2O7 | data_[V8Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6938]
_cell_length_b [8.4676]
_cell_length_c [9.5818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Co2O7]
_chemical_formula_sum '[V8 Co8 O28]'
_cell_volume [534.3013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1941 0.5185 0.3136 1
V V1 4 0.3608 0.2414 0.5310 1
Co Co2 4 0.1462 0.6213 0.9634 1
Co Co3 4 0.3058 0.6127 0.6802 1
O O4 4 0.0295 0.5824 0.7475 1
O O5 4 0.1468 0.1210 0.4944 1
O O6 4 0.1718 0.6312 0.4600 1
O O7 4 0.2538 0.6415 0.1817 1
O O8 4 0.3206 0.1230 0.1513 1
O O9 4 0.3935 0.1314 0.8764 1
O O10 4 0.4279 0.6285 0.8960 1
] | 1.853 | 0.002 | 0.4384 | 0.0042 |
MP | CsTlO | data_[Cs4Tl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3829]
_cell_length_b [3.8834]
_cell_length_c [6.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTlO]
_chemical_formula_sum '[Cs4 Tl4 O4]'
_cell_volume [360.1981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1233 0.0000 0.3448 1
Tl Tl1 4 0.1505 0.5000 0.8619 1
O O2 4 0.2481 0.0000 0.7925 1
] | 1.391 | 0.0 | 0.3782 | 0.0 |
MP | K2SiH4(NO)2 | data_[K8Si4H16N8O8]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8801]
_cell_length_b [10.0297]
_cell_length_c [7.6762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SiH4(NO)2]
_chemical_formula_sum '[K8 Si4 H16 N8 O8]'
_cell_volume [529.6211]
_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 0.3438 0.6961 0.4813 1
K K1 4 0.3514 0.0622 0.6589 1
Si Si2 4 0.2144 0.0748 0.2439 1
H H3 4 0.0458 0.7323 0.2201 1
H H4 4 0.0486 0.6181 0.0642 1
H H5 4 0.1026 0.0519 0.9441 1
H H6 4 0.2468 0.1823 0.9635 1
N N7 4 0.0206 0.6332 0.1939 1
N N8 4 0.2194 0.0887 0.0128 1
O O9 4 0.2289 0.5800 0.8034 1
O O10 4 0.3913 0.1693 0.3154 1
] | 4.019 | 0.0 | 0.6189 | 0.0 |
MP | Li3Mn3(FeO5)2 | data_[Li3Mn3Fe2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1023]
_cell_length_b [5.1636]
_cell_length_c [7.9229]
_cell_angle_alpha [71.9704]
_cell_angle_beta [72.1482]
_cell_angle_gamma [80.7539]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn3(FeO5)2]
_chemical_formula_sum '[Li3 Mn3 Fe2 O10]'
_cell_volume [188.4304]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2098 0.4840 0.5851 1
Li Li1 1 0.5000 0.0000 0.5000 1
Mn Mn2 2 0.3053 0.9912 0.8986 1
Mn Mn3 1 0.0000 0.5000 0.0000 1
Fe Fe4 2 0.1162 0.0016 0.3145 1
O O5 2 0.0332 0.7725 0.1281 1
O O6 2 0.1151 0.2312 0.4691 1
O O7 2 0.2045 0.7585 0.7805 1
O O8 2 0.3538 0.2036 0.0517 1
O O9 2 0.4785 0.8019 0.3255 1
] | 0.892 | 0.089 | 0.2945 | 0.0849 |
MP | H8S2N2O5 | data_[H32S8N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2908]
_cell_length_b [6.1111]
_cell_length_c [15.3750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8S2N2O5]
_chemical_formula_sum '[H32 S8 N8 O20]'
_cell_volume [685.0286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1667 0.6126 0.0381 1
H H1 8 0.1700 0.6128 0.7198 1
H H2 4 0.1198 0.7500 0.9461 1
H H3 4 0.1207 0.7500 0.6285 1
H H4 4 0.1633 0.2500 0.1674 1
H H5 4 0.1666 0.2500 0.4851 1
S S6 4 0.1038 0.2500 0.8092 1
S S7 4 0.1662 0.7500 0.4077 1
N N8 4 0.1966 0.7500 0.0020 1
N N9 4 0.2004 0.7500 0.6838 1
O O10 8 0.0049 0.0444 0.8381 1
O O11 8 0.0588 0.5480 0.3925 1
O O12 4 0.2371 0.2500 0.9932 1
] | 3.351 | 0.083 | 0.5747 | 0.0805 |
MP | PbO | data_[Pb4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.7908]
_cell_length_b [5.9551]
_cell_length_c [5.4517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [PbO]
_chemical_formula_sum '[Pb4 O4]'
_cell_volume [188.0011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0259 0.2786 0.2525 1
O O1 4 0.1157 0.3845 0.8670 1
] | 2.229 | 0.021 | 0.4794 | 0.0275 |
MP | K2NiH8(CO5)2 | data_[K4Ni2H16C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8928]
_cell_length_b [6.2855]
_cell_length_c [12.3022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2NiH8(CO5)2]
_chemical_formula_sum '[K4 Ni2 H16 C4 O20]'
_cell_volume [485.6280]
_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 0.2357 0.1553 0.3175 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.1945 0.6593 0.3673 1
H H3 4 0.2051 0.6995 0.9829 1
H H4 4 0.2965 0.1748 0.5768 1
H H5 4 0.4270 0.1105 0.1099 1
C C6 4 0.2557 0.6574 0.1810 1
O O7 4 0.1064 0.7194 0.4086 1
O O8 4 0.1237 0.6838 0.6537 1
O O9 4 0.2913 0.1728 0.0507 1
O O10 4 0.3162 0.5685 0.2852 1
O O11 4 0.3276 0.5853 0.1050 1
] | 4.456 | 0.0 | 0.6444 | 0.0 |
MP | LiAl2FeO6 | data_[Li2Al4Fe2O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9054]
_cell_length_b [8.5329]
_cell_length_c [5.3222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiAl2FeO6]
_chemical_formula_sum '[Li2 Al4 Fe2 O12]'
_cell_volume [210.2490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.5000 1
Al Al1 4 0.0000 0.3321 0.0000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2386 0.8374 0.1961 1
O O4 4 0.2350 0.5000 0.1954 1
] | 0.808 | 0.136 | 0.2776 | 0.1172 |
MP | La2MoO6 | data_[La4Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6418]
_cell_length_b [6.2236]
_cell_length_c [9.3712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2MoO6]
_chemical_formula_sum '[La4 Mo2 O12]'
_cell_volume [279.5308]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2111 0.0832 0.7444 1
Mo Mo1 2 0.5000 0.0000 0.5000 1
O O2 4 0.1636 0.1544 0.4505 1
O O3 4 0.2797 0.7359 0.4167 1
O O4 4 0.4190 0.0671 0.2766 1
] | 2.498 | 0.059 | 0.5054 | 0.0618 |
MP | LiAlO2 | data_[Li4Al4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.2301]
_cell_length_b [5.2301]
_cell_length_c [6.3267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [LiAlO2]
_chemical_formula_sum '[Li4 Al4 O8]'
_cell_volume [173.0635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1861 0.1861 0.5000 1
Al Al1 4 0.1767 0.1767 0.0000 1
O O2 8 0.1619 0.7909 0.4774 1
] | 4.59 | 0.014 | 0.6518 | 0.0199 |
MP | FeSb(P2O7)2 | data_[Fe4Sb4P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0295]
_cell_length_b [16.1565]
_cell_length_c [8.0386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [FeSb(P2O7)2]
_chemical_formula_sum '[Fe4 Sb4 P16 O56]'
_cell_volume [1042.8297]
_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 0.0082 0.1267 0.8982 1
Sb Sb1 4 0.0124 0.3773 0.3940 1
P P2 4 0.1014 0.8149 0.0091 1
P P3 4 0.1022 0.5683 0.2765 1
P P4 4 0.1074 0.3250 0.0066 1
P P5 4 0.1138 0.0728 0.2949 1
O O6 4 0.0114 0.3187 0.1778 1
O O7 4 0.0117 0.4277 0.6198 1
O O8 4 0.0161 0.4040 0.9236 1
O O9 4 0.0243 0.9965 0.3523 1
O O10 4 0.0459 0.1528 0.3954 1
O O11 4 0.0677 0.2477 0.9096 1
O O12 4 0.0778 0.7200 0.0148 1
O O13 4 0.1014 0.8527 0.1787 1
O O14 4 0.1093 0.0957 0.1130 1
O O15 4 0.1353 0.4750 0.3114 1
O O16 4 0.2012 0.5668 0.8556 1
O O17 4 0.2120 0.8499 0.5214 1
O O18 4 0.2366 0.3298 0.4139 1
O O19 4 0.2373 0.1150 0.7709 1
] | 2.676 | 0.0 | 0.5213 | 0.0 |
MP | LiCrPO4 | data_[Li6Cr6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.4163]
_cell_length_b [9.4163]
_cell_length_c [6.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li6 Cr6 P6 O24]'
_cell_volume [505.4815]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.1137 1
Li Li1 2 0.3333 0.6667 0.2186 1
Li Li2 2 0.3333 0.6667 0.7603 1
Cr Cr3 6 0.1082 0.7184 0.4906 1
P P4 6 0.0533 0.6908 0.9913 1
O O5 6 0.0367 0.2076 0.4925 1
O O6 6 0.0841 0.4923 0.4911 1
O O7 6 0.1648 0.7324 0.8020 1
O O8 6 0.1658 0.7328 0.1798 1
] | 2.936 | 0.046 | 0.5431 | 0.0509 |
MP | AsIrSe | data_[As4Ir4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.0204]
_cell_length_b [6.0204]
_cell_length_c [6.0204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AsIrSe]
_chemical_formula_sum '[As4 Ir4 Se4]'
_cell_volume [218.2060]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1203 0.8797 0.3797 1
Ir Ir1 4 0.0044 0.0044 0.0044 1
Se Se2 4 0.1175 0.6175 0.8825 1
] | 1.47 | 0.0 | 0.3895 | 0.0 |
MP | Li2MnSi4O11 | data_[Li8Mn4Si16O44]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6722]
_cell_length_b [9.5615]
_cell_length_c [8.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnSi4O11]
_chemical_formula_sum '[Li8 Mn4 Si16 O44]'
_cell_volume [827.0472]
_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 0.0802 0.7500 1
Li Li1 4 0.0000 0.3566 0.7500 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
Si Si3 8 0.0450 0.2084 0.4338 1
Si Si4 8 0.2226 0.4400 0.3380 1
O O5 8 0.0629 0.2170 0.9526 1
O O6 8 0.1057 0.3608 0.4079 1
O O7 8 0.1429 0.0938 0.5329 1
O O8 8 0.1976 0.3919 0.8265 1
O O9 8 0.2361 0.3848 0.1590 1
O O10 4 0.0000 0.1340 0.2500 1
] | 1.424 | 0.092 | 0.383 | 0.0871 |
MP | BaMgSiO4 | data_[Ba6Mg6Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P6_3]
_cell_length_a [9.2419]
_cell_length_b [9.2419]
_cell_length_c [8.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [BaMgSiO4]
_chemical_formula_sum '[Ba6 Mg6 Si6 O24]'
_cell_volume [657.0776]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2482 1
Ba Ba1 2 0.3333 0.6667 0.2392 1
Ba Ba2 2 0.3333 0.6667 0.7313 1
Mg Mg3 6 0.0113 0.6776 0.0391 1
Si Si4 6 0.0112 0.6724 0.4345 1
O O5 6 0.0568 0.7068 0.2537 1
O O6 6 0.0931 0.8575 0.5151 1
O O7 6 0.0954 0.5627 0.4965 1
O O8 6 0.1935 0.4304 0.9556 1
] | 4.114 | 0.017 | 0.6247 | 0.0232 |
MP | Ba5Cu4ClF17 | data_[Ba15Cu12Cl3F51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.8879]
_cell_length_b [10.8879]
_cell_length_c [13.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba5Cu4ClF17]
_chemical_formula_sum '[Ba15 Cu12 Cl3 F51]'
_cell_volume [1337.6429]
_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
[
Ba Ba0 6 0.0000 0.2686 0.3085 1
Ba Ba1 4 0.3333 0.6667 0.8396 1
Ba Ba2 3 0.0000 0.7559 0.0000 1
Ba Ba3 2 0.3333 0.6667 0.5000 1
Cu Cu4 6 0.0000 0.5960 0.2654 1
Cu Cu5 3 0.0000 0.4211 0.0000 1
Cu Cu6 3 0.0000 0.7621 0.5000 1
Cl Cl7 2 0.0000 0.0000 0.1658 1
Cl Cl8 1 0.0000 0.0000 0.5000 1
F F9 12 0.1439 0.5701 0.3349 1
F F10 12 0.1445 0.7582 0.1901 1
F F11 6 0.0000 0.4296 0.1476 1
F F12 6 0.0000 0.7722 0.3557 1
F F13 6 0.1615 0.6332 0.0000 1
F F14 6 0.1630 0.3689 0.5000 1
F F15 3 0.0000 0.2438 0.0000 1
] | 0.106 | 0.0 | 0.0673 | 0.0 |
MP | SrTaF7 | data_[Sr2Ta2F14]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9698]
_cell_length_b [7.3327]
_cell_length_c [6.8281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrTaF7]
_chemical_formula_sum '[Sr2 Ta2 F14]'
_cell_volume [248.0539]
_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 0.0281 0.2500 0.3148 1
Ta Ta1 2 0.4644 0.2500 0.7794 1
F F2 4 0.1922 0.0768 0.6407 1
F F3 4 0.3257 0.5273 0.2176 1
F F4 2 0.1729 0.2500 0.9537 1
F F5 2 0.3477 0.7500 0.9525 1
F F6 2 0.4190 0.7500 0.4949 1
] | 5.494 | 0.0 | 0.6968 | 0.0 |
MP | S3N | data_[S24N8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6146]
_cell_length_b [13.2632]
_cell_length_c [7.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [S3N]
_chemical_formula_sum '[S24 N8]'
_cell_volume [892.7412]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 8 0.0431 0.1372 0.6682 1
S S1 8 0.1419 0.1368 0.2407 1
S S2 8 0.2197 0.1098 0.4899 1
N N3 4 0.0437 0.2500 0.7445 1
N N4 4 0.1741 0.2500 0.1732 1
] | 0.57 | 0.351 | 0.2233 | 0.2329 |
MP | Ho2Se3 | data_[Ho32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6737]
_cell_length_b [8.6737]
_cell_length_c [25.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ho2Se3]
_chemical_formula_sum '[Ho32 Se48]'
_cell_volume [1952.5733]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 16 0.1344 0.2407 0.7897 1
Ho Ho1 8 0.0000 0.0000 0.3322 1
Ho Ho2 8 0.1172 0.2500 0.1250 1
Se Se3 16 0.0654 0.1799 0.5653 1
Se Se4 16 0.0692 0.3162 0.3549 1
Se Se5 16 0.0792 0.1765 0.2323 1
] | 1.658 | 0.064 | 0.4146 | 0.0659 |
MP | Rb3Nb5P2O19 | data_[Rb54Nb90P36O342]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.2157]
_cell_length_b [13.2157]
_cell_length_c [54.6820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb3Nb5P2O19]
_chemical_formula_sum '[Rb54 Nb90 P36 O342]'
_cell_volume [8270.9817]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 36 0.0026 0.3502 0.1787 1
Rb Rb1 18 0.0000 0.3274 0.2500 1
Nb Nb2 36 0.0177 0.1699 0.7151 1
Nb Nb3 36 0.0206 0.1698 0.4457 1
Nb Nb4 12 0.0000 0.0000 0.1592 1
Nb Nb5 6 0.0000 0.0000 0.0000 1
P P6 36 0.0021 0.2189 0.3820 1
O O7 36 0.0013 0.4387 0.4616 1
O O8 36 0.0019 0.4706 0.1218 1
O O9 36 0.0026 0.4472 0.7151 1
O O10 36 0.0038 0.1263 0.4796 1
O O11 36 0.0062 0.1250 0.6783 1
O O12 36 0.0071 0.1331 0.2813 1
O O13 36 0.0105 0.1335 0.5602 1
O O14 36 0.0128 0.1308 0.1343 1
O O15 36 0.0310 0.2058 0.4088 1
O O16 18 0.0000 0.1893 0.7500 1
] | 2.845 | 0.0 | 0.5357 | 0.0 |
MP | Ba(ErSe2)2 | data_[Ba4Er8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8222]
_cell_length_b [4.1964]
_cell_length_c [15.1187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(ErSe2)2]
_chemical_formula_sum '[Ba4 Er8 Se16]'
_cell_volume [813.4897]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2425 0.7500 0.3370 1
Er Er1 4 0.0654 0.7500 0.1096 1
Er Er2 4 0.0789 0.7500 0.5999 1
Se Se3 4 0.0238 0.2500 0.7164 1
Se Se4 4 0.0823 0.7500 0.9234 1
Se Se5 4 0.1253 0.2500 0.4758 1
Se Se6 4 0.2071 0.2500 0.1626 1
] | 1.367 | 0.0 | 0.3747 | 0.0 |
MP | P3S3N6F5 | data_[P24S24N48F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [Pbca]
_cell_length_a [10.0056]
_cell_length_b [16.3926]
_cell_length_c [15.1382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [P3S3N6F5]
_chemical_formula_sum '[P24 S24 N48 F40]'
_cell_volume [2482.9290]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0461 0.6821 0.2138 1
P P1 8 0.2020 0.5763 0.1153 1
P P2 8 0.2067 0.7430 0.0835 1
S S3 8 0.1019 0.0675 0.8848 1
S S4 8 0.1276 0.5815 0.8581 1
S S5 8 0.1828 0.0229 0.4562 1
N N6 8 0.0956 0.5933 0.1921 1
N N7 8 0.0996 0.7422 0.6590 1
N N8 8 0.1474 0.5024 0.0533 1
N N9 8 0.1579 0.5123 0.4322 1
N N10 8 0.2231 0.1163 0.8452 1
N N11 8 0.2444 0.1541 0.0614 1
F F12 8 0.0641 0.7002 0.3142 1
F F13 8 0.1105 0.1842 0.2886 1
F F14 8 0.1559 0.7149 0.4972 1
F F15 8 0.1703 0.2003 0.6006 1
F F16 8 0.1715 0.0375 0.1620 1
] | 2.144 | 0.15 | 0.4706 | 0.1261 |
MP | Si3Ge2(H3C)11 | data_[Si6Ge4H66C22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6160]
_cell_length_b [9.6303]
_cell_length_c [14.4313]
_cell_angle_alpha [92.0984]
_cell_angle_beta [102.8652]
_cell_angle_gamma [114.1938]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si3Ge2(H3C)11]
_chemical_formula_sum '[Si6 Ge4 H66 C22]'
_cell_volume [1176.0862]
_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
[
Si Si0 2 0.0200 0.7963 0.8134 1
Si Si1 2 0.2660 0.5550 0.8266 1
Si Si2 2 0.3712 0.9201 0.6897 1
Ge Ge3 2 0.0430 0.4716 0.4280 1
Ge Ge4 2 0.1574 0.7004 0.7228 1
H H5 2 0.0093 0.3437 0.8378 1
H H6 2 0.0772 0.9195 0.9802 1
H H7 2 0.0838 0.0046 0.1983 1
H H8 2 0.0866 0.0751 0.3145 1
H H9 2 0.0891 0.4912 0.9385 1
H H10 2 0.0914 0.7338 0.3650 1
H H11 2 0.0941 0.0599 0.7647 1
H H12 2 0.1461 0.2775 0.5009 1
H H13 2 0.1583 0.7841 0.9816 1
H H14 2 0.1637 0.4593 0.1522 1
H H15 2 0.1710 0.3570 0.9317 1
H H16 2 0.2025 0.6472 0.3227 1
H H17 2 0.2180 0.0662 0.6204 1
H H18 2 0.2239 0.9433 0.5278 1
H H19 2 0.2272 0.3407 0.7052 1
H H20 2 0.2313 0.3156 0.1376 1
H H21 2 0.2442 0.3645 0.4126 1
H H22 2 0.2571 0.9677 0.9472 1
H H23 2 0.2591 0.4038 0.2546 1
H H24 2 0.2682 0.7422 0.4427 1
H H25 2 0.2982 0.4694 0.5286 1
H H26 2 0.3823 0.3716 0.8089 1
H H27 2 0.3927 0.1177 0.5808 1
H H28 2 0.3957 0.0420 0.3709 1
H H29 2 0.4161 0.4974 0.7208 1
H H30 2 0.4162 0.8328 0.2194 1
H H31 2 0.4197 0.1103 0.8311 1
H H32 2 0.4197 0.7674 0.9669 1
H H33 2 0.4307 0.1897 0.2968 1
H H34 2 0.4483 0.9781 0.1436 1
H H35 2 0.4519 0.7701 0.5830 1
H H36 2 0.4566 0.2399 0.1066 1
H H37 2 0.4886 0.6219 0.9724 1
C C38 2 0.0173 0.0409 0.2392 1
C C39 2 0.1190 0.4247 0.8891 1
C C40 2 0.1407 0.8738 0.9424 1
C C41 2 0.1633 0.6700 0.3850 1
C C42 2 0.1768 0.3610 0.1828 1
C C43 2 0.1986 0.3858 0.4721 1
C C44 2 0.2931 0.0203 0.5956 1
C C45 2 0.3284 0.4296 0.7583 1
C C46 2 0.4462 0.6898 0.9236 1
C C47 2 0.4885 0.1423 0.3530 1
C C48 2 0.4922 0.0679 0.8003 1
] | 3.538 | 0.053 | 0.5878 | 0.0569 |
MP | KV2Fe(AgO4)2 | data_[K1V2Fe1Ag2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.5366]
_cell_length_b [5.5366]
_cell_length_c [7.4733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KV2Fe(AgO4)2]
_chemical_formula_sum '[K1 V2 Fe1 Ag2 O8]'
_cell_volume [198.3921]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
V V1 2 0.3333 0.6667 0.2670 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
Ag Ag3 2 0.3333 0.6667 0.7281 1
O O4 6 0.0778 0.7490 0.3403 1
O O5 2 0.3333 0.6667 0.0413 1
] | 1.974 | 0.008 | 0.4523 | 0.0128 |
MP | Tl3V(SeS)2 | data_[Tl12V4Se8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [10.9929]
_cell_length_b [11.0766]
_cell_length_c [7.8080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Tl3V(SeS)2]
_chemical_formula_sum '[Tl12 V4 Se8 S8]'
_cell_volume [950.7304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2500 0.2500 0.0054 1
Tl Tl1 4 0.0000 0.0000 0.4953 1
V V2 4 0.0000 0.0000 0.0058 1
Se Se3 8 0.0000 0.1696 0.8314 1
S S4 8 0.1608 0.0000 0.1626 1
] | 1.316 | 0.001 | 0.3671 | 0.0024 |
MP | Mn3Fe(PO4)4 | data_[Mn3Fe1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9207]
_cell_length_b [6.0126]
_cell_length_c [9.8537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mn3Fe(PO4)4]
_chemical_formula_sum '[Mn3 Fe1 P4 O16]'
_cell_volume [291.5309]
_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
[
Mn Mn0 1 0.0710 0.5000 0.2853 1
Mn Mn1 1 0.4332 0.5000 0.7823 1
Mn Mn2 1 0.5689 0.0000 0.2149 1
Fe Fe3 1 0.9565 0.0000 0.7230 1
P P4 1 0.0873 0.0000 0.3997 1
P P5 1 0.4130 0.0000 0.9032 1
P P6 1 0.5830 0.5000 0.0994 1
P P7 1 0.9137 0.5000 0.5998 1
O O8 2 0.2291 0.2006 0.3280 1
O O9 2 0.2631 0.1980 0.8292 1
O O10 2 0.7274 0.2995 0.1696 1
O O11 2 0.7753 0.2972 0.6710 1
O O12 1 0.1474 0.0000 0.5522 1
O O13 1 0.2263 0.5000 0.6191 1
O O14 1 0.2730 0.5000 0.1198 1
O O15 1 0.3460 0.0000 0.0550 1
O O16 1 0.6409 0.5000 0.9456 1
O O17 1 0.7185 0.0000 0.8805 1
O O18 1 0.7766 0.0000 0.3786 1
O O19 1 0.8549 0.5000 0.4462 1
] | 0.539 | 0.014 | 0.2154 | 0.0199 |
MP | Ba4ScTi4BiO15 | data_[Ba8Sc2Ti8Bi2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.7425]
_cell_length_b [28.4872]
_cell_length_c [4.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba4ScTi4BiO15]
_chemical_formula_sum '[Ba8 Sc2 Ti8 Bi2 O30]'
_cell_volume [660.9159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2002 0.0000 1
Ba Ba1 4 0.0000 0.3998 0.0000 1
Sc Sc2 2 0.0000 0.5000 0.5000 1
Ti Ti3 4 0.0000 0.0998 0.5000 1
Ti Ti4 4 0.0000 0.3000 0.5000 1
Bi Bi5 2 0.0000 0.0000 0.0000 1
O O6 8 0.2294 0.0500 0.5000 1
O O7 8 0.2478 0.6501 0.5000 1
O O8 4 0.0000 0.0983 0.0000 1
O O9 4 0.0000 0.3000 0.0000 1
O O10 4 0.2500 0.2500 0.5000 1
O O11 2 0.0000 0.5000 0.0000 1
] | 1.895 | 0.064 | 0.4433 | 0.0659 |
MP | AlAg(PSe3)2 | data_[Al2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.4274]
_cell_length_b [11.1406]
_cell_length_c [7.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [AlAg(PSe3)2]
_chemical_formula_sum '[Al2 Ag2 P4 Se12]'
_cell_volume [507.8574]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.3329 0.0000 1
Ag Ag1 2 0.0000 0.6670 0.0000 1
P P2 4 0.0506 0.9999 0.1585 1
Se Se3 4 0.2136 0.1774 0.2443 1
Se Se4 4 0.2229 0.3437 0.7563 1
Se Se5 4 0.2443 0.4790 0.2429 1
] | 1.621 | 0.0 | 0.4098 | 0.0 |
MP | BaB4O7 | data_[Ba8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [10.7379]
_cell_length_b [8.3651]
_cell_length_c [13.1775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaB4O7]
_chemical_formula_sum '[Ba8 B32 O56]'
_cell_volume [1143.0917]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1076 0.6182 0.7039 1
Ba Ba1 4 0.4616 0.2374 0.6064 1
B B2 4 0.0103 0.7160 0.4478 1
B B3 4 0.1379 0.0917 0.5070 1
B B4 4 0.1830 0.1935 0.6942 1
B B5 4 0.2462 0.6370 0.4835 1
B B6 4 0.2778 0.1175 0.8809 1
B B7 4 0.2876 0.5817 0.9264 1
B B8 4 0.3673 0.1376 0.3126 1
B B9 4 0.3971 0.6748 0.1063 1
O O10 4 0.0315 0.1966 0.4765 1
O O11 4 0.0517 0.2255 0.1573 1
O O12 4 0.1091 0.6112 0.4861 1
O O13 4 0.1672 0.0080 0.4277 1
O O14 4 0.1811 0.0988 0.7892 1
O O15 4 0.2039 0.0846 0.6106 1
O O16 4 0.2581 0.7491 0.4020 1
O O17 4 0.2815 0.1833 0.2115 1
O O18 4 0.3020 0.0185 0.9671 1
O O19 4 0.3172 0.6940 0.5926 1
O O20 4 0.3367 0.5252 0.8386 1
O O21 4 0.3610 0.2463 0.8953 1
O O22 4 0.3877 0.5655 0.0260 1
O O23 4 0.4934 0.6464 0.1979 1
] | 5.328 | 0.0 | 0.6891 | 0.0 |
MP | LiV(PO3)3 | data_[Li4V4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2419]
_cell_length_b [7.3693]
_cell_length_c [12.0656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiV(PO3)3]
_chemical_formula_sum '[Li4 V4 P12 O36]'
_cell_volume [821.7511]
_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 0.0318 0.2500 0.0322 1
V V1 4 0.0194 0.7500 0.2096 1
P P2 8 0.2492 0.0466 0.3484 1
P P3 4 0.1953 0.2500 0.5418 1
O O4 8 0.1160 0.0556 0.8815 1
O O5 8 0.1513 0.5224 0.2599 1
O O6 8 0.1555 0.0812 0.4606 1
O O7 4 0.0976 0.2500 0.6387 1
O O8 4 0.1423 0.7500 0.0566 1
O O9 4 0.1962 0.7500 0.8144 1
] | 2.566 | 0.069 | 0.5116 | 0.0698 |
MP | LiTmSiO4 | data_[Li4Tm4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8483]
_cell_length_b [6.2671]
_cell_length_c [4.9389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiTmSiO4]
_chemical_formula_sum '[Li4 Tm4 Si4 O16]'
_cell_volume [335.7791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Tm Tm1 4 0.2232 0.7500 0.5196 1
Si Si2 4 0.0880 0.2500 0.5826 1
O O3 8 0.1630 0.0454 0.7261 1
O O4 4 0.0507 0.7500 0.2874 1
O O5 4 0.0978 0.2500 0.2546 1
] | 4.867 | 0.0 | 0.6664 | 0.0 |
MP | BaZnAsF | data_[Ba2Zn2As2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2992]
_cell_length_b [4.2992]
_cell_length_c [9.6217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaZnAsF]
_chemical_formula_sum '[Ba2 Zn2 As2 F2]'
_cell_volume [177.8417]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8355 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
As As2 2 0.0000 0.5000 0.3434 1
F F3 2 0.0000 0.0000 0.0000 1
] | 0.247 | 0.0 | 0.1261 | 0.0 |
MP | Cs3Ba4C3O9F5 | data_[Cs6Ba8C6O18F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.6883]
_cell_length_b [11.6883]
_cell_length_c [7.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Cs3Ba4C3O9F5]
_chemical_formula_sum '[Cs6 Ba8 C6 O18 F10]'
_cell_volume [914.0859]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.1219 0.2437 0.0686 1
Ba Ba1 6 0.0744 0.5372 0.4041 1
Ba Ba2 2 0.3333 0.6667 0.8604 1
C C3 6 0.1981 0.3961 0.6363 1
O O4 12 0.1111 0.4155 0.7172 1
O O5 6 0.1812 0.8188 0.4739 1
F F6 6 0.1438 0.5719 0.0850 1
F F7 2 0.0000 0.0000 0.3115 1
F F8 2 0.3333 0.6667 0.4978 1
] | 4.761 | 0.005 | 0.6609 | 0.0088 |
MP | Na3AlF6 | data_[Na12Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0133]
_cell_length_b [8.0133]
_cell_length_c [8.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3AlF6]
_chemical_formula_sum '[Na12 Al4 F24]'
_cell_volume [514.5629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2270 1
] | 5.891 | 0.061 | 0.7144 | 0.0635 |
MP | Sr3Bi3N5 | data_[Sr6Bi6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4121]
_cell_length_b [7.0621]
_cell_length_c [10.9606]
_cell_angle_alpha [103.2025]
_cell_angle_beta [93.7242]
_cell_angle_gamma [91.8696]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Bi3N5]
_chemical_formula_sum '[Sr6 Bi6 N10]'
_cell_volume [481.6145]
_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 0.2293 0.6107 0.4476 1
Sr Sr1 2 0.3165 0.2114 0.7284 1
Sr Sr2 2 0.3415 0.2009 0.1137 1
Bi Bi3 2 0.1215 0.7116 0.0997 1
Bi Bi4 2 0.1655 0.7411 0.7750 1
Bi Bi5 2 0.2715 0.0683 0.4020 1
N N6 2 0.0516 0.0157 0.2294 1
N N7 2 0.1675 0.3143 0.5314 1
N N8 2 0.3019 0.8401 0.9703 1
N N9 2 0.3342 0.5894 0.2141 1
N N10 2 0.4256 0.8502 0.6820 1
] | 1.253 | 0.394 | 0.3575 | 0.2521 |
MP | CeSe2 | data_[Ce16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0731]
_cell_length_b [19.6118]
_cell_length_c [8.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce16 Se32]'
_cell_volume [1526.2209]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.1901 0.6160 0.7307 1
Ce Ce1 4 0.1947 0.0174 0.6563 1
Ce Ce2 4 0.2303 0.2278 0.8582 1
Ce Ce3 4 0.3598 0.6812 0.3131 1
Se Se4 4 0.0778 0.7498 0.2941 1
Se Se5 4 0.0976 0.0979 0.9075 1
Se Se6 4 0.1023 0.0187 0.3290 1
Se Se7 4 0.2584 0.1540 0.5687 1
Se Se8 4 0.2757 0.5566 0.4462 1
Se Se9 4 0.3300 0.1662 0.1665 1
Se Se10 4 0.3393 0.6018 0.0375 1
Se Se11 4 0.4390 0.6990 0.6458 1
] | 0.067 | 0.152 | 0.0473 | 0.1274 |
MP | EuCuTeF | data_[Eu2Cu2Te2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2238]
_cell_length_b [4.2238]
_cell_length_c [9.2109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [EuCuTeF]
_chemical_formula_sum '[Eu2 Cu2 Te2 F2]'
_cell_volume [164.3265]
_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
[
Eu Eu0 2 0.0000 0.5000 0.8471 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
Te Te2 2 0.0000 0.5000 0.3223 1
F F3 2 0.0000 0.0000 0.0000 1
] | 0.729 | 0.009 | 0.2607 | 0.014 |
MP | Ca4CN4 | data_[Ca16C4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4626]
_cell_length_b [3.5746]
_cell_length_c [14.0506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca4CN4]
_chemical_formula_sum '[Ca16 C4 N16]'
_cell_volume [575.7032]
_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 0.1157 0.2500 0.1700 1
Ca Ca1 4 0.1200 0.7500 0.9596 1
Ca Ca2 4 0.1242 0.7500 0.3827 1
Ca Ca3 4 0.1385 0.2500 0.7613 1
C C4 4 0.1388 0.7500 0.5862 1
N N5 4 0.0008 0.7500 0.1159 1
N N6 4 0.0458 0.7500 0.6320 1
N N7 4 0.2312 0.7500 0.5400 1
N N8 4 0.2339 0.2500 0.3141 1
] | 1.791 | 0.0 | 0.4311 | 0.0 |
MP | Y13Ho19O48 | data_[Y13Ho19O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2265]
_cell_length_b [9.2263]
_cell_length_c [15.0662]
_cell_angle_alpha [89.9973]
_cell_angle_beta [89.9927]
_cell_angle_gamma [70.5167]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y13Ho19O48]
_chemical_formula_sum '[Y13 Ho19 O48]'
_cell_volume [1209.0940]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0004 0.4995 0.5001 1
Y Y1 1 0.1411 0.1411 0.1089 1
Y Y2 1 0.1577 0.0923 0.8748 1
Y Y3 1 0.2498 0.7502 0.2502 1
Y Y4 1 0.2505 0.7496 0.7499 1
Y Y5 1 0.3424 0.4079 0.1250 1
Y Y6 1 0.4995 0.0004 0.5000 1
Y Y7 1 0.5007 0.9994 0.9999 1
Y Y8 1 0.6577 0.5924 0.3750 1
Y Y9 1 0.7496 0.2505 0.7500 1
Y Y10 1 0.7501 0.2497 0.2500 1
Y Y11 1 0.8424 0.9076 0.6250 1
Y Y12 1 0.9993 0.5007 0.9999 1
Ho Ho13 1 0.0164 0.5168 0.2666 1
Ho Ho14 1 0.1088 0.1089 0.6411 1
Ho Ho15 1 0.1576 0.0923 0.3752 1
Ho Ho16 1 0.2336 0.7332 0.9834 1
Ho Ho17 1 0.2664 0.7663 0.5164 1
Ho Ho18 1 0.3424 0.4076 0.6250 1
Ho Ho19 1 0.3584 0.3584 0.3916 1
Ho Ho20 1 0.3915 0.3915 0.8584 1
Ho Ho21 1 0.4839 0.9835 0.2338 1
Ho Ho22 1 0.5165 0.0165 0.7665 1
Ho Ho23 1 0.6089 0.6089 0.1411 1
Ho Ho24 1 0.6412 0.6412 0.6089 1
Ho Ho25 1 0.6576 0.5924 0.8750 1
Ho Ho26 1 0.7335 0.2335 0.4835 1
Ho Ho27 1 0.7660 0.2665 0.0163 1
Ho Ho28 1 0.8422 0.9074 0.1250 1
Ho Ho29 1 0.8585 0.8585 0.8915 1
Ho Ho30 1 0.8915 0.8916 0.3585 1
Ho Ho31 1 0.9836 0.4836 0.7337 1
O O32 1 0.0086 0.2507 0.9787 1
O O33 1 0.0920 0.3970 0.1360 1
O O34 1 0.0925 0.8744 0.8642 1
O O35 1 0.0998 0.8587 0.6297 1
O O36 1 0.1087 0.3483 0.3797 1
O O37 1 0.1266 0.3426 0.6146 1
O O38 1 0.1452 0.8433 0.3861 1
O O39 1 0.2131 0.5150 0.7557 1
O O40 1 0.2232 0.0058 0.2352 1
O O41 1 0.2349 0.5369 0.4944 1
O O42 1 0.2435 0.0273 0.5155 1
O O43 1 0.2553 0.4733 0.9835 1
O O44 1 0.2665 0.9615 0.0055 1
O O45 1 0.2766 0.4947 0.2666 1
O O46 1 0.2874 0.9846 0.7438 1
O O47 1 0.3548 0.6577 0.1140 1
O O48 1 0.3756 0.1574 0.8857 1
O O49 1 0.3924 0.1503 0.1204 1
O O50 1 0.4016 0.6412 0.8703 1
O O51 1 0.4067 0.1047 0.3641 1
O O52 1 0.4075 0.6235 0.6355 1
O O53 1 0.4901 0.2504 0.5215 1
O O54 1 0.4995 0.2598 0.7286 1
O O55 1 0.4999 0.7406 0.2707 1
O O56 1 0.5093 0.7503 0.4793 1
O O57 1 0.5924 0.8952 0.6361 1
O O58 1 0.5925 0.3745 0.3644 1
O O59 1 0.5997 0.3590 0.1297 1
O O60 1 0.6088 0.8483 0.8796 1
O O61 1 0.6265 0.8425 0.1146 1
O O62 1 0.6451 0.3434 0.8859 1
O O63 1 0.7131 0.0149 0.2558 1
O O64 1 0.7226 0.5065 0.7346 1
O O65 1 0.7350 0.0369 0.9943 1
O O66 1 0.7434 0.5274 0.0154 1
O O67 1 0.7552 0.9734 0.4836 1
O O68 1 0.7655 0.4625 0.5062 1
O O69 1 0.7765 0.9949 0.7664 1
O O70 1 0.7875 0.4845 0.2438 1
O O71 1 0.8549 0.1576 0.6140 1
O O72 1 0.8755 0.6574 0.3857 1
O O73 1 0.8912 0.6502 0.6203 1
O O74 1 0.9015 0.1414 0.3703 1
O O75 1 0.9061 0.1235 0.1355 1
O O76 1 0.9066 0.6048 0.8640 1
O O77 1 0.9901 0.7505 0.0214 1
O O78 1 0.9996 0.7599 0.2286 1
O O79 1 0.9997 0.2408 0.7706 1
] | 4.183 | 0.0 | 0.6288 | 0.0 |
MP | Cs(SO2)2 | data_[Cs8S16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [9.8551]
_cell_length_b [16.0041]
_cell_length_c [7.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs(SO2)2]
_chemical_formula_sum '[Cs8 S16 O32]'
_cell_volume [1224.5156]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0800 0.6001 0.7146 1
Cs Cs1 4 0.4095 0.1006 0.6620 1
S S2 4 0.0473 0.1343 0.3343 1
S S3 4 0.2183 0.1983 0.2482 1
S S4 4 0.3210 0.1019 0.1271 1
S S5 4 0.3214 0.6739 0.2316 1
O O6 4 0.0202 0.5866 0.3131 1
O O7 4 0.0331 0.7054 0.1171 1
O O8 4 0.1064 0.0823 0.4802 1
O O9 4 0.2299 0.0733 0.9744 1
O O10 4 0.3366 0.6159 0.0923 1
O O11 4 0.3457 0.7383 0.6977 1
O O12 4 0.3578 0.0364 0.2564 1
O O13 4 0.4392 0.1503 0.0836 1
] | 2.252 | 0.006 | 0.4817 | 0.0101 |
MP | Cs3BAs2 | data_[Cs12B4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2001]
_cell_length_b [10.0343]
_cell_length_c [10.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3BAs2]
_chemical_formula_sum '[Cs12 B4 As8]'
_cell_volume [980.8155]
_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 0.2048 0.0530 0.9804 1
Cs Cs1 4 0.0000 0.3449 0.2500 1
B B2 4 0.0000 0.2864 0.7500 1
As As3 8 0.1211 0.2838 0.6455 1
] | 1.485 | 0.0 | 0.3916 | 0.0 |
MP | NaHF2 | data_[Na2H2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1729]
_cell_length_b [4.8946]
_cell_length_c [3.1846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaHF2]
_chemical_formula_sum '[Na2 H2 F4]'
_cell_volume [79.8370]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.2187 0.0000 1
H H1 2 0.0000 0.8978 0.5000 1
F F2 4 0.2144 0.9368 0.6109 1
] | 6.677 | 0.191 | 0.7462 | 0.1509 |
MP | Cd2P3I | data_[Cd8P12I4]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3886]
_cell_length_b [9.4242]
_cell_length_c [7.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2P3I]
_chemical_formula_sum '[Cd8 P12 I4]'
_cell_volume [595.8968]
_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
[
Cd Cd0 8 0.2491 0.3560 0.7187 1
P P1 8 0.1093 0.0446 0.9585 1
P P2 4 0.0000 0.1939 0.7500 1
I I3 4 0.0000 0.3805 0.2500 1
] | 1.088 | 0.019 | 0.3304 | 0.0254 |
MP | NbTeCl9 | data_[Nb8Te8Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.6607]
_cell_length_b [6.6692]
_cell_length_c [20.0757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbTeCl9]
_chemical_formula_sum '[Nb8 Te8 Cl72]'
_cell_volume [2898.6600]
_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
[
Nb Nb0 8 0.1457 0.2953 0.8751 1
Te Te1 8 0.0820 0.1957 0.6612 1
Cl Cl2 8 0.0264 0.0777 0.0968 1
Cl Cl3 8 0.0454 0.4473 0.8598 1
Cl Cl4 8 0.0864 0.0300 0.7940 1
Cl Cl5 8 0.0886 0.3902 0.5646 1
Cl Cl6 8 0.1379 0.1219 0.9713 1
Cl Cl7 8 0.1459 0.4744 0.7638 1
Cl Cl8 8 0.1777 0.0409 0.6750 1
Cl Cl9 8 0.1959 0.4277 0.4344 1
Cl Cl10 8 0.2347 0.1271 0.8723 1
] | 2.216 | 0.003 | 0.478 | 0.0058 |
MP | SbN3Cl4 | data_[Sb4N12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4808]
_cell_length_b [9.8085]
_cell_length_c [13.1713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbN3Cl4]
_chemical_formula_sum '[Sb4 N12 Cl16]'
_cell_volume [881.5406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0427 0.6826 0.4867 1
N N1 4 0.0909 0.5149 0.6204 1
N N2 4 0.2381 0.5136 0.7317 1
N N3 4 0.3707 0.5130 0.8355 1
Cl Cl4 4 0.0622 0.1977 0.6987 1
Cl Cl5 4 0.2089 0.6531 0.1475 1
Cl Cl6 4 0.2562 0.2300 0.0440 1
Cl Cl7 4 0.3375 0.6165 0.5185 1
] | 1.909 | 0.322 | 0.4449 | 0.2194 |
MP | SmH12(NO5)3 | data_[Sm2H24N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1838]
_cell_length_b [9.9409]
_cell_length_c [11.9561]
_cell_angle_alpha [105.8907]
_cell_angle_beta [97.2728]
_cell_angle_gamma [110.1372]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmH12(NO5)3]
_chemical_formula_sum '[Sm2 H24 N6 O30]'
_cell_volume [747.5900]
_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 0.1149 0.3760 0.2141 1
H H1 2 0.1712 0.7820 0.4745 1
H H2 2 0.2061 0.1512 0.9325 1
H H3 2 0.2248 0.1690 0.8043 1
H H4 2 0.2370 0.5405 0.0176 1
H H5 2 0.2767 0.1079 0.2265 1
H H6 2 0.2792 0.3918 0.0063 1
H H7 2 0.2957 0.1746 0.5083 1
H H8 2 0.3411 0.4416 0.4459 1
H H9 2 0.4112 0.1488 0.3489 1
H H10 2 0.4344 0.2906 0.1628 1
H H11 2 0.4496 0.3498 0.5739 1
H H12 2 0.4497 0.1538 0.9038 1
N N13 2 0.0372 0.7209 0.3024 1
N N14 2 0.1539 0.8034 0.6666 1
N N15 2 0.2728 0.8221 0.0081 1
O O16 2 0.0003 0.3798 0.7977 1
O O17 2 0.0216 0.1760 0.6772 1
O O18 2 0.0981 0.8632 0.7586 1
O O19 2 0.1321 0.6657 0.6431 1
O O20 2 0.1440 0.8754 0.9945 1
O O21 2 0.1548 0.7040 0.3907 1
O O22 2 0.2238 0.8806 0.6024 1
O O23 2 0.2432 0.4691 0.0593 1
O O24 2 0.2465 0.6881 0.9450 1
O O25 2 0.2862 0.2378 0.1346 1
O O26 2 0.3005 0.2020 0.8893 1
O O27 2 0.3005 0.0617 0.2880 1
O O28 2 0.3025 0.2769 0.5465 1
O O29 2 0.3405 0.4836 0.3811 1
O O30 2 0.4439 0.9073 0.0905 1
] | 2.257 | 0.121 | 0.4822 | 0.1073 |
MP | Th(TeI)2 | data_[Th4Te8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8375]
_cell_length_b [14.4752]
_cell_length_c [8.1131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th(TeI)2]
_chemical_formula_sum '[Th4 Te8 I8]'
_cell_volume [869.8437]
_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
[
Th Th0 4 0.0000 0.1428 0.5000 1
Te Te1 4 0.1199 0.0000 0.8249 1
Te Te2 4 0.1686 0.5000 0.3886 1
I I3 8 0.2306 0.2096 0.2568 1
] | 1.033 | 0.0 | 0.3208 | 0.0 |
MP | MnAgH8(OF)4 | data_[Mn2Ag2H16O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0178]
_cell_length_b [7.1715]
_cell_length_c [7.4827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnAgH8(OF)4]
_chemical_formula_sum '[Mn2 Ag2 H16 O8 F8]'
_cell_volume [364.5773]
_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 0.2664 0.7500 0.5504 1
Ag Ag1 2 0.0385 0.7500 0.0377 1
H H2 4 0.0431 0.1309 0.3653 1
H H3 4 0.2928 0.0068 0.9031 1
H H4 4 0.3423 0.0405 0.1197 1
H H5 4 0.4693 0.1356 0.6186 1
O O6 4 0.2315 0.0215 0.0086 1
O O7 2 0.0420 0.7500 0.6629 1
O O8 2 0.4986 0.7500 0.4459 1
F F9 4 0.1439 0.5495 0.3748 1
F F10 4 0.4041 0.5386 0.7272 1
] | 0.302 | 0.011 | 0.1454 | 0.0164 |
MP | TeI4 | data_[Te2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9236]
_cell_length_b [4.3693]
_cell_length_c [7.3726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeI4]
_chemical_formula_sum '[Te2 I8]'
_cell_volume [464.5087]
_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
[
Te Te0 2 0.0000 0.0000 0.0000 1
I I1 4 0.1182 0.5000 0.2883 1
I I2 4 0.1235 0.0000 0.8057 1
] | 0.128 | 0.102 | 0.0776 | 0.0943 |
MP | Fe2O3 | data_[Fe8O12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2654]
_cell_length_b [7.7742]
_cell_length_c [5.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2O3]
_chemical_formula_sum '[Fe8 O12]'
_cell_volume [206.1651]
_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 0.0000 1
Fe Fe1 4 0.0616 0.7500 0.5235 1
O O2 8 0.1839 0.0790 0.3192 1
O O3 4 0.0816 0.2500 0.8469 1
] | 1.061 | 0.177 | 0.3257 | 0.1426 |
MP | BiTeO4 | data_[Bi4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4643]
_cell_length_b [7.6880]
_cell_length_c [8.2892]
_cell_angle_alpha [75.0608]
_cell_angle_beta [67.9149]
_cell_angle_gamma [61.4432]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BiTeO4]
_chemical_formula_sum '[Bi4 Te4 O16]'
_cell_volume [385.3682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.2785 0.8695 0.7481 1
Bi Bi1 1 0.4937 0.9668 0.0954 1
Bi Bi2 1 0.7281 0.3475 0.7750 1
Bi Bi3 1 0.7738 0.9803 0.4839 1
Te Te4 1 0.2147 0.4539 0.6714 1
Te Te5 1 0.2681 0.5267 0.1812 1
Te Te6 1 0.6867 0.6287 0.3978 1
Te Te7 1 0.9244 0.3298 0.0943 1
O O8 1 0.0653 0.2711 0.7605 1
O O9 1 0.1192 0.5291 0.4746 1
O O10 1 0.1362 0.0227 0.0512 1
O O11 1 0.2019 0.9000 0.2057 1
O O12 1 0.2709 0.2785 0.1583 1
O O13 1 0.3607 0.5842 0.9156 1
O O14 1 0.3905 0.6534 0.5452 1
O O15 1 0.4920 0.2298 0.6344 1
O O16 1 0.5533 0.9225 0.3472 1
O O17 1 0.6242 0.7786 0.6698 1
O O18 1 0.6407 0.6200 0.1844 1
O O19 1 0.7046 0.2937 0.0524 1
O O20 1 0.8142 0.0235 0.8434 1
O O21 1 0.8389 0.2676 0.3393 1
O O22 1 0.9460 0.9292 0.6792 1
O O23 1 0.9734 0.6728 0.1916 1
] | 2.173 | 0.597 | 0.4736 | 0.3318 |
MP | SmMnO3 | data_[Sm4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9069]
_cell_length_b [7.6030]
_cell_length_c [5.4289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmMnO3]
_chemical_formula_sum '[Sm4 Mn4 O12]'
_cell_volume [243.8128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0766 0.2500 0.9826 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1800 0.5518 0.2084 1
O O3 4 0.0326 0.7500 0.6056 1
] | 0.274 | 0.0 | 0.1358 | 0.0 |
MP | Li2Si4NiO10 | data_[Li8Si16Ni4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0174]
_cell_length_b [9.4877]
_cell_length_c [14.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2Si4NiO10]
_chemical_formula_sum '[Li8 Si16 Ni4 O40]'
_cell_volume [946.1716]
_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 0.0637 0.1569 0.5387 1
Li Li1 4 0.1577 0.4111 0.1693 1
Si Si2 4 0.0357 0.9711 0.0666 1
Si Si3 4 0.1859 0.9027 0.7168 1
Si Si4 4 0.2403 0.3648 0.8230 1
Si Si5 4 0.2446 0.0622 0.8988 1
Ni Ni6 4 0.0078 0.1979 0.3484 1
O O7 4 0.0093 0.3633 0.8398 1
O O8 4 0.0388 0.8080 0.0334 1
O O9 4 0.0734 0.0324 0.4294 1
O O10 4 0.0904 0.0848 0.9843 1
O O11 4 0.1250 0.9893 0.8121 1
O O12 4 0.1749 0.7852 0.3630 1
O O13 4 0.1751 0.5103 0.3923 1
O O14 4 0.1855 0.2338 0.2410 1
O O15 4 0.2012 0.6033 0.2154 1
O O16 4 0.2024 0.9803 0.1493 1
] | 3.912 | 0.088 | 0.6123 | 0.0842 |
MP | K3Ce(PS4)2 | data_[K12Ce4P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2016]
_cell_length_b [17.3276]
_cell_length_c [9.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Ce(PS4)2]
_chemical_formula_sum '[K12 Ce4 P8 S32]'
_cell_volume [1541.8633]
_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 0.1216 0.7060 0.1251 1
K K1 4 0.2691 0.0281 0.4864 1
K K2 4 0.3840 0.2117 0.8691 1
Ce Ce3 4 0.2243 0.5133 0.5282 1
P P4 4 0.0050 0.1018 0.7574 1
P P5 4 0.4755 0.5982 0.2807 1
S S6 4 0.0374 0.1246 0.9656 1
S S7 4 0.0489 0.5153 0.2507 1
S S8 4 0.1234 0.1724 0.6359 1
S S9 4 0.2134 0.6153 0.7746 1
S S10 4 0.3139 0.1282 0.1700 1
S S11 4 0.3343 0.6550 0.4100 1
S S12 4 0.4351 0.6258 0.0810 1
S S13 4 0.4596 0.0193 0.8208 1
] | 0.003 | 0.0 | 0.004 | 0.0 |
MP | Li2CrH8Cl5O4 | data_[Li8Cr4H32Cl20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7582]
_cell_length_b [6.3637]
_cell_length_c [13.6038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CrH8Cl5O4]
_chemical_formula_sum '[Li8 Cr4 H32 Cl20 O16]'
_cell_volume [1249.3558]
_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 0.2399 0.6356 0.8895 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
H H2 8 0.0081 0.3324 0.3826 1
H H3 8 0.0382 0.2391 0.8609 1
H H4 8 0.0939 0.3440 0.4960 1
H H5 8 0.1236 0.2368 0.9721 1
Cl Cl6 8 0.1380 0.0064 0.6577 1
Cl Cl7 8 0.2166 0.4845 0.5418 1
Cl Cl8 4 0.0000 0.4916 0.7500 1
O O9 8 0.0297 0.2853 0.4586 1
O O10 8 0.0723 0.1472 0.9239 1
] | 2.887 | 0.042 | 0.5391 | 0.0474 |
MP | LiCu3P3O11 | data_[Li4Cu12P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4852]
_cell_length_b [9.0908]
_cell_length_c [10.8085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCu3P3O11]
_chemical_formula_sum '[Li4 Cu12 P12 O44]'
_cell_volume [829.4954]
_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 0.0632 0.7364 0.9789 1
Cu Cu1 4 0.0375 0.1607 0.2558 1
Cu Cu2 4 0.4361 0.1189 0.1472 1
Cu Cu3 4 0.4514 0.1339 0.4288 1
P P4 4 0.1998 0.0666 0.8944 1
P P5 4 0.2012 0.0532 0.6330 1
P P6 4 0.3496 0.6697 0.8021 1
O O7 4 0.0522 0.5320 0.3833 1
O O8 4 0.0739 0.5673 0.1122 1
O O9 4 0.1375 0.2114 0.6307 1
O O10 4 0.1648 0.2328 0.8872 1
O O11 4 0.1758 0.7011 0.7976 1
O O12 4 0.2917 0.0300 0.7715 1
O O13 4 0.3190 0.0280 0.0045 1
O O14 4 0.3265 0.0264 0.5430 1
O O15 4 0.3743 0.0004 0.2875 1
O O16 4 0.4354 0.7333 0.9311 1
O O17 4 0.4496 0.7436 0.2117 1
] | 0.089 | 0.07 | 0.0589 | 0.0706 |
MP | Ga3Os | data_[Ga12Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.5538]
_cell_length_b [6.5538]
_cell_length_c [6.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Os]
_chemical_formula_sum '[Ga12 Os4]'
_cell_volume [293.6473]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.1546 0.1546 0.2351 1
Ga Ga1 4 0.0000 0.5000 0.0000 1
Os Os2 4 0.1603 0.8397 0.0000 1
] | 0.677 | 0.0 | 0.249 | 0.0 |
MP | KSiPCO7 | data_[K2Si2P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0973]
_cell_length_b [6.0088]
_cell_length_c [10.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KSiPCO7]
_chemical_formula_sum '[K2 Si2 P2 C2 O14]'
_cell_volume [309.6183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2488 0.6324 0.7902 1
Si Si1 2 0.2329 0.7221 0.3544 1
P P2 2 0.2646 0.2254 0.4477 1
C C3 2 0.2874 0.7565 0.1341 1
O O4 2 0.0575 0.2250 0.5549 1
O O5 2 0.0585 0.7343 0.1962 1
O O6 2 0.2303 0.0246 0.3545 1
O O7 2 0.2324 0.4250 0.3527 1
O O8 2 0.3195 0.7988 0.0166 1
O O9 2 0.4533 0.7227 0.4926 1
O O10 2 0.4776 0.7353 0.2284 1
] | 5.33 | 0.082 | 0.6892 | 0.0798 |
MP | MgH10(SeO5)2 | data_[Mg4H40Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8025]
_cell_length_b [7.6474]
_cell_length_c [11.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgH10(SeO5)2]
_chemical_formula_sum '[Mg4 H40 Se8 O40]'
_cell_volume [1002.0421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0354 0.7500 1
H H1 8 0.0592 0.3793 0.8333 1
H H2 8 0.0623 0.3111 0.3308 1
H H3 8 0.1732 0.4293 0.5562 1
H H4 8 0.1798 0.2321 0.7216 1
H H5 8 0.2279 0.4858 0.4759 1
Se Se6 8 0.1373 0.1279 0.1148 1
O O7 8 0.1123 0.0451 0.6875 1
O O8 8 0.1438 0.0352 0.9822 1
O O9 8 0.1536 0.4643 0.4574 1
O O10 8 0.2106 0.3547 0.7300 1
O O11 4 0.0000 0.2333 0.2500 1
O O12 4 0.0000 0.3018 0.7500 1
] | 4.753 | 0.002 | 0.6605 | 0.0042 |
MP | ZnBr2 | data_[Zn32Br64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.8313]
_cell_length_b [11.8313]
_cell_length_c [22.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [ZnBr2]
_chemical_formula_sum '[Zn32 Br64]'
_cell_volume [3126.2942]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 32 0.1093 0.1250 0.4380 1
Br Br1 32 0.0143 0.2411 0.0008 1
Br Br2 16 0.0000 0.0000 0.1270 1
Br Br3 16 0.2249 0.2500 0.3750 1
] | 3.221 | 0.0 | 0.5652 | 0.0 |
MP | NaBe2Tl3F8 | data_[Na1Be2Tl3F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8627]
_cell_length_b [5.8627]
_cell_length_c [7.5736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaBe2Tl3F8]
_chemical_formula_sum '[Na1 Be2 Tl3 F8]'
_cell_volume [225.4380]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1
Be Be1 2 0.3333 0.6667 0.2330 1
Tl Tl2 2 0.3333 0.6667 0.6877 1
Tl Tl3 1 0.0000 0.0000 0.0000 1
F F4 6 0.1866 0.3732 0.3066 1
F F5 2 0.3333 0.6667 0.0291 1
] | 4.376 | 0.0 | 0.6399 | 0.0 |
MP | Bi2CO5 | data_[Bi16C8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5554]
_cell_length_b [28.0260]
_cell_length_c [5.5355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Bi2CO5]
_chemical_formula_sum '[Bi16 C8 O40]'
_cell_volume [861.8579]
_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
[
Bi Bi0 4 0.0025 0.4548 0.4730 1
Bi Bi1 4 0.0106 0.9544 0.4840 1
Bi Bi2 4 0.0177 0.2048 0.9981 1
Bi Bi3 4 0.0389 0.2952 0.4961 1
C C4 4 0.0080 0.3747 0.9903 1
C C5 4 0.0096 0.8741 0.9805 1
O O6 4 0.0250 0.8277 0.0035 1
O O7 4 0.0582 0.4189 0.0496 1
O O8 4 0.1179 0.3396 0.0990 1
O O9 4 0.1384 0.1081 0.3253 1
O O10 4 0.1466 0.9011 0.1130 1
O O11 4 0.1473 0.6337 0.3237 1
O O12 4 0.2228 0.7484 0.7495 1
O O13 4 0.2316 0.7501 0.2573 1
O O14 4 0.2409 0.9999 0.7399 1
O O15 4 0.2470 0.5000 0.7371 1
] | 2.451 | 0.0 | 0.501 | 0.0 |
MP | CoSb3XeF23 | data_[Co4Sb12Xe4F92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0678]
_cell_length_b [10.8496]
_cell_length_c [19.1147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSb3XeF23]
_chemical_formula_sum '[Co4 Sb12 Xe4 F92]'
_cell_volume [1880.3722]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5000 1
Co Co1 2 0.5000 0.0000 0.0000 1
Sb Sb2 4 0.2119 0.2080 0.0051 1
Sb Sb3 4 0.2273 0.0043 0.7537 1
Sb Sb4 4 0.3066 0.7047 0.0111 1
Xe Xe5 4 0.2037 0.5530 0.7463 1
F F6 4 0.0363 0.0350 0.7303 1
F F7 4 0.0561 0.0702 0.1701 1
F F8 4 0.0575 0.1706 0.4799 1
F F9 4 0.0892 0.1570 0.8871 1
F F10 4 0.1217 0.0870 0.0316 1
F F11 4 0.1437 0.0221 0.6317 1
F F12 4 0.1599 0.5796 0.9915 1
F F13 4 0.1662 0.6695 0.4806 1
F F14 4 0.1755 0.6669 0.2350 1
F F15 4 0.1955 0.6233 0.6493 1
F F16 4 0.2349 0.6922 0.8928 1
F F17 4 0.2495 0.0518 0.3420 1
F F18 4 0.2658 0.1751 0.7713 1
F F19 4 0.2997 0.1735 0.4751 1
F F20 4 0.3119 0.5187 0.3759 1
F F21 4 0.3279 0.2385 0.6201 1
F F22 4 0.3344 0.0635 0.2427 1
F F23 4 0.3651 0.0887 0.0269 1
F F24 4 0.3745 0.7155 0.1270 1
F F25 4 0.3912 0.6401 0.8218 1
F F26 4 0.4143 0.5303 0.2772 1
F F27 4 0.4447 0.5793 0.0378 1
F F28 4 0.4494 0.6678 0.5280 1
] | 0.936 | 0.041 | 0.303 | 0.0465 |
MP | KHfMg30O31 | data_[K1Hf1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.6446]
_cell_length_b [8.6462]
_cell_length_c [8.6142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KHfMg30O31]
_chemical_formula_sum '[K1 Hf1 Mg30 O31]'
_cell_volume [643.8447]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0003 1
Hf Hf1 1 0.0000 0.5000 0.0172 1
Mg Mg2 4 0.2517 0.2491 0.5000 1
Mg Mg3 4 0.2589 0.2455 0.9996 1
Mg Mg4 2 0.0000 0.2428 0.2595 1
Mg Mg5 2 0.0000 0.2476 0.7432 1
Mg Mg6 2 0.2522 0.0000 0.7474 1
Mg Mg7 2 0.2522 0.5000 0.7470 1
Mg Mg8 2 0.2540 0.0000 0.2527 1
Mg Mg9 2 0.2568 0.5000 0.2529 1
Mg Mg10 2 0.5000 0.2477 0.2514 1
Mg Mg11 2 0.5000 0.2492 0.7483 1
Mg Mg12 1 0.0000 0.0000 0.5009 1
Mg Mg13 1 0.0000 0.5000 0.5006 1
Mg Mg14 1 0.5000 0.0000 0.5003 1
Mg Mg15 1 0.5000 0.0000 0.9996 1
Mg Mg16 1 0.5000 0.5000 0.5009 1
Mg Mg17 1 0.5000 0.5000 0.9972 1
O O18 4 0.2492 0.2496 0.7502 1
O O19 4 0.2524 0.2467 0.2496 1
O O20 2 0.0000 0.2559 0.5001 1
O O21 2 0.0000 0.2697 0.9984 1
O O22 2 0.2515 0.5000 0.5005 1
O O23 2 0.2545 0.0000 0.5004 1
O O24 2 0.2562 0.5000 0.9933 1
O O25 2 0.2742 0.0000 0.9992 1
O O26 2 0.5000 0.2520 0.5003 1
O O27 2 0.5000 0.2553 0.9993 1
O O28 1 0.0000 0.0000 0.2747 1
O O29 1 0.0000 0.0000 0.7263 1
O O30 1 0.0000 0.5000 0.7488 1
O O31 1 0.5000 0.0000 0.2546 1
O O32 1 0.5000 0.0000 0.7453 1
O O33 1 0.5000 0.5000 0.2502 1
O O34 1 0.5000 0.5000 0.7473 1
] | 0.611 | 0.099 | 0.2334 | 0.0922 |
MP | Li3V5Cr2O12 | data_[Li6V10Cr4O24]
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]
_cell_length_a [5.1215]
_cell_length_b [9.1234]
_cell_length_c [9.9537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3V5Cr2O12]
_chemical_formula_sum '[Li6 V10 Cr4 O24]'
_cell_volume [455.0552]
_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 0.2385 0.9199 0.2372 1
Li Li1 2 0.0000 0.0779 0.0000 1
V V2 4 0.2418 0.2423 0.2361 1
V V3 2 0.0000 0.4318 0.0000 1
V V4 2 0.0000 0.5759 0.5000 1
V V5 2 0.0000 0.9176 0.5000 1
Cr Cr6 2 0.0000 0.2428 0.5000 1
Cr Cr7 2 0.0000 0.7518 0.0000 1
O O8 4 0.1078 0.7487 0.3871 1
O O9 4 0.1126 0.2750 0.8828 1
O O10 4 0.1226 0.8981 0.8802 1
O O11 4 0.1238 0.3983 0.3872 1
O O12 4 0.1329 0.0850 0.3869 1
O O13 4 0.1358 0.5959 0.8829 1
] | 0.418 | 0.083 | 0.182 | 0.0805 |
MP | MgH2 | data_[Mg8H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.7571]
_cell_length_b [9.3194]
_cell_length_c [4.9052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg8 H16]'
_cell_volume [217.4604]
_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
[
Mg Mg0 8 0.2306 0.1167 0.5307 1
H H1 8 0.0125 0.5261 0.2572 1
H H2 8 0.1661 0.7014 0.8834 1
] | 2.072 | 0.046 | 0.463 | 0.0509 |
MP | Pr2As3Au | data_[Pr2As3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6664]
_cell_length_b [8.6664]
_cell_length_c [38.0446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2As3Au]
_chemical_formula_sum '[Pr2 As3 Au1]'
_cell_volume [2857.3752]
_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
[
Pr Pr0 2 0.5000 0.5000 0.2431 1
As As1 2 0.5000 0.5000 0.3090 1
As As2 1 0.5000 0.5000 0.0000 1
Au Au3 1 0.5000 0.5000 0.5000 1
] | 0.097 | 3.247 | 0.0629 | 0.818 |
MP | KMg14BO15 | data_[K1Mg14B1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.4728]
_cell_length_b [8.2041]
_cell_length_c [8.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KMg14BO15]
_chemical_formula_sum '[K1 Mg14 B1 O15]'
_cell_volume [324.3637]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0077 1
Mg Mg1 2 0.0000 0.2497 0.7459 1
Mg Mg2 2 0.0000 0.2575 0.2653 1
Mg Mg3 2 0.5000 0.2511 0.5058 1
Mg Mg4 2 0.5000 0.2600 0.9977 1
Mg Mg5 1 0.0000 0.0000 0.5051 1
Mg Mg6 1 0.0000 0.5000 0.4981 1
Mg Mg7 1 0.5000 0.0000 0.2560 1
Mg Mg8 1 0.5000 0.0000 0.7515 1
Mg Mg9 1 0.5000 0.5000 0.2369 1
Mg Mg10 1 0.5000 0.5000 0.7567 1
B B11 1 0.0000 0.5000 0.9329 1
O O12 2 0.0000 0.2547 0.5093 1
O O13 2 0.0000 0.3315 0.9841 1
O O14 2 0.5000 0.2504 0.7527 1
O O15 2 0.5000 0.2507 0.2467 1
O O16 1 0.0000 0.0000 0.2786 1
O O17 1 0.0000 0.0000 0.7327 1
O O18 1 0.0000 0.5000 0.2746 1
O O19 1 0.5000 0.0000 0.5028 1
O O20 1 0.5000 0.0000 0.9967 1
O O21 1 0.5000 0.5000 0.5138 1
O O22 1 0.5000 0.5000 0.9908 1
] | 2.498 | 0.265 | 0.5054 | 0.1912 |
MP | Rb3Pr(Cl3O)2 | data_[Rb18Pr6Cl36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.3094]
_cell_length_b [12.3094]
_cell_length_c [16.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Rb3Pr(Cl3O)2]
_chemical_formula_sum '[Rb18 Pr6 Cl36 O12]'
_cell_volume [2220.1465]
_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 12 0.0656 0.6204 0.6173 1
Rb Rb1 4 0.3333 0.6667 0.3887 1
Rb Rb2 2 0.0000 0.0000 0.0000 1
Pr Pr3 6 0.0300 0.8009 0.2500 1
Cl Cl4 12 0.0245 0.8506 0.6525 1
Cl Cl5 12 0.1246 0.4212 0.5325 1
Cl Cl6 6 0.1465 0.4653 0.7500 1
Cl Cl7 6 0.1789 0.4506 0.2500 1
O O8 12 0.0191 0.6555 0.1458 1
] | 1.215 | 0.653 | 0.3515 | 0.3512 |
MP | Eu4Al2O9 | data_[Eu16Al8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7230]
_cell_length_b [10.8691]
_cell_length_c [11.3432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Eu4Al2O9]
_chemical_formula_sum '[Eu16 Al8 O36]'
_cell_volume [899.8534]
_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
[
Eu Eu0 4 0.0246 0.5898 0.3057 1
Eu Eu1 4 0.1615 0.1255 0.5816 1
Eu Eu2 4 0.3347 0.6273 0.9314 1
Eu Eu3 4 0.4749 0.1017 0.2117 1
Al Al4 4 0.2231 0.6864 0.6299 1
Al Al5 4 0.3492 0.1849 0.8814 1
O O6 4 0.0738 0.0027 0.3964 1
O O7 4 0.0779 0.7328 0.4812 1
O O8 4 0.2159 0.2256 0.2523 1
O O9 4 0.2168 0.5308 0.6673 1
O O10 4 0.2304 0.7293 0.2664 1
O O11 4 0.2995 0.0317 0.8303 1
O O12 4 0.3613 0.2294 0.0341 1
O O13 4 0.4290 0.0071 0.6013 1
O O14 4 0.4338 0.7385 0.6176 1
] | 0.057 | 0.176 | 0.0417 | 0.142 |
MP | TaGaO4 | data_[Ta2Ga2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [5.0079]
_cell_length_b [4.6710]
_cell_length_c [5.6509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [TaGaO4]
_chemical_formula_sum '[Ta2 Ga2 O8]'
_cell_volume [132.1846]
_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 0.0000 0.1799 1
Ga Ga1 2 0.5000 0.0000 0.8303 1
O O2 4 0.1684 0.7268 0.3846 1
O O3 4 0.3231 0.2272 0.1103 1
] | 3.282 | 0.041 | 0.5697 | 0.0465 |
MP | Ca2BHN2 | data_[Ca8B4H4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2110]
_cell_length_b [3.6807]
_cell_length_c [10.0103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2BHN2]
_chemical_formula_sum '[Ca8 B4 H4 N8]'
_cell_volume [339.3780]
_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 0.0273 0.2500 0.6559 1
Ca Ca1 4 0.1766 0.2500 0.0243 1
B B2 4 0.2345 0.2500 0.3235 1
H H3 4 0.0410 0.7500 0.1026 1
N N4 4 0.1524 0.2500 0.4357 1
N N5 4 0.1791 0.7500 0.7169 1
] | 3.002 | 0.0 | 0.5484 | 0.0 |
MP | Sm2Ti12(CuO4)9 | data_[Sm2Ti12Cu9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5271]
_cell_length_b [10.5271]
_cell_length_c [6.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Sm2Ti12(CuO4)9]
_chemical_formula_sum '[Sm2 Ti12 Cu9 O36]'
_cell_volume [620.8673]
_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
[
Sm Sm0 2 0.3333 0.6667 0.3292 1
Ti Ti1 6 0.1576 0.8395 0.1634 1
Ti Ti2 3 0.0000 0.5000 0.5000 1
Ti Ti3 2 0.3333 0.6667 0.8401 1
Ti Ti4 1 0.0000 0.0000 0.5000 1
Cu Cu5 6 0.1683 0.8316 0.6621 1
Cu Cu6 3 0.0000 0.5000 0.0000 1
O O7 6 0.0167 0.8519 0.3304 1
O O8 6 0.0444 0.7750 0.9115 1
O O9 6 0.0751 0.6255 0.2502 1
O O10 6 0.1168 0.4094 0.4135 1
O O11 6 0.1758 0.6493 0.6475 1
O O12 6 0.1923 0.5087 0.0158 1
] | 0.074 | 0.048 | 0.0511 | 0.0526 |
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