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 | BaZnAs2O7 | data_[Ba4Zn4As8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7458]
_cell_length_b [8.6911]
_cell_length_c [14.7474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaZnAs2O7]
_chemical_formula_sum '[Ba4 Zn4 As8 O28]'
_cell_volume [679.0239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.4998 0.6541 0.2851 1
Zn Zn1 4 0.2190 0.1492 0.8878 1
As As2 4 0.0934 0.5333 0.8421 1
As As3 4 0.1591 0.6853 0.4866 1
O O4 4 0.0166 0.1542 0.3511 1
O O5 4 0.1367 0.1514 0.0156 1
O O6 4 0.1747 0.6126 0.9628 1
O O7 4 0.1784 0.1205 0.7364 1
O O8 4 0.1961 0.5906 0.3907 1
O O9 4 0.3397 0.5603 0.8085 1
O O10 4 0.4092 0.6644 0.5969 1
] | 2.867 | 0.008 | 0.5375 | 0.0128 |
MP | Sn3H4(NO5)2 | data_[Sn12H16N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9319]
_cell_length_b [9.1831]
_cell_length_c [16.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn3H4(NO5)2]
_chemical_formula_sum '[Sn12 H16 N8 O40]'
_cell_volume [1046.9364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1740 0.7224 0.8878 1
Sn Sn1 4 0.2196 0.6967 0.6786 1
Sn Sn2 4 0.2459 0.2335 0.8390 1
H H3 4 0.0508 0.5619 0.2353 1
H H4 4 0.1245 0.0715 0.9405 1
H H5 4 0.1772 0.0886 0.6736 1
H H6 4 0.4271 0.5730 0.8481 1
N N7 4 0.2046 0.0900 0.5236 1
N N8 4 0.3860 0.0704 0.1117 1
O O9 4 0.0423 0.6698 0.2426 1
O O10 4 0.0494 0.1562 0.5003 1
O O11 4 0.0675 0.0974 0.8737 1
O O12 4 0.0977 0.1076 0.7044 1
O O13 4 0.2128 0.0239 0.0677 1
O O14 4 0.2576 0.0588 0.4633 1
O O15 4 0.2875 0.5938 0.8126 1
O O16 4 0.3103 0.0527 0.6081 1
O O17 4 0.4581 0.1354 0.0674 1
O O18 4 0.4817 0.0477 0.1984 1
] | 2.678 | 0.285 | 0.5215 | 0.2014 |
MP | K2HgH2Cl4O | data_[K8Hg4H8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
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 [Pbam]
_cell_length_a [8.4821]
_cell_length_b [11.9270]
_cell_length_c [9.0408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [K2HgH2Cl4O]
_chemical_formula_sum '[K8 Hg4 H8 Cl16 O4]'
_cell_volume [914.6273]
_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 0.0799 0.3449 0.0000 1
K K1 4 0.1072 0.3031 0.5000 1
Hg Hg2 4 0.0000 0.0000 0.2248 1
H H3 8 0.0863 0.5226 0.2997 1
Cl Cl4 8 0.1153 0.8141 0.2543 1
Cl Cl5 4 0.2015 0.0759 0.0000 1
Cl Cl6 4 0.2377 0.5597 0.5000 1
O O7 4 0.0000 0.5000 0.2328 1
] | 2.913 | 0.01 | 0.5413 | 0.0152 |
MP | LiV2NiO6 | data_[Li2V4Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6434]
_cell_length_b [6.7729]
_cell_length_c [7.0676]
_cell_angle_alpha [77.6873]
_cell_angle_beta [74.6956]
_cell_angle_gamma [69.9073]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV2NiO6]
_chemical_formula_sum '[Li2 V4 Ni2 O12]'
_cell_volume [242.4498]
_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 0.2453 0.2866 0.7388 1
V V1 2 0.1956 0.8572 0.6184 1
V V2 2 0.2440 0.3635 0.2142 1
Ni Ni3 2 0.2530 0.9150 0.0798 1
O O4 2 0.0924 0.6068 0.6819 1
O O5 2 0.1608 0.0010 0.8119 1
O O6 2 0.2068 0.9654 0.3623 1
O O7 2 0.2245 0.6174 0.1203 1
O O8 2 0.3516 0.2112 0.0144 1
O O9 2 0.4336 0.2844 0.3968 1
] | 0.154 | 0.198 | 0.0892 | 0.1549 |
MP | Li6Fe5CoO12 | data_[Li12Fe10Co2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0869]
_cell_length_b [8.8329]
_cell_length_c [10.1033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li6Fe5CoO12]
_chemical_formula_sum '[Li12 Fe10 Co2 O24]'
_cell_volume [449.1036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1038 0.1619 0.7580 1
Li Li1 4 0.1198 0.5000 0.7583 1
Fe Fe2 4 0.0000 0.1672 0.5000 1
Fe Fe3 4 0.0000 0.3334 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
Co Co5 2 0.0000 0.0000 0.0000 1
O O6 8 0.1297 0.3333 0.3845 1
O O7 8 0.1913 0.1612 0.1096 1
O O8 4 0.1293 0.0000 0.3851 1
O O9 4 0.2088 0.5000 0.1093 1
] | 1.557 | 0.046 | 0.4014 | 0.0509 |
MP | LiVOF3 | data_[Li2V2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7054]
_cell_length_b [5.4518]
_cell_length_c [5.6756]
_cell_angle_alpha [67.0122]
_cell_angle_beta [89.1144]
_cell_angle_gamma [86.7853]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li2 V2 O2 F6]'
_cell_volume [133.8200]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.5000 1
Li Li1 1 0.5000 0.0000 0.5000 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.5000 0.5000 0.0000 1
O O4 2 0.2203 0.6857 0.1062 1
F F5 2 0.1849 0.1372 0.6717 1
F F6 2 0.2843 0.1674 0.1429 1
F F7 2 0.3251 0.6347 0.6666 1
] | 1.292 | 0.043 | 0.3635 | 0.0483 |
MP | TlGaS2 | data_[Tl16Ga16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4785]
_cell_length_b [10.4776]
_cell_length_c [15.4269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlGaS2]
_chemical_formula_sum '[Tl16 Ga16 S32]'
_cell_volume [1668.6756]
_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
[
Tl Tl0 8 0.0364 0.3117 0.8903 1
Tl Tl1 8 0.2161 0.0612 0.6159 1
Ga Ga2 8 0.1023 0.3113 0.1642 1
Ga Ga3 8 0.1450 0.0643 0.3370 1
S S4 8 0.0432 0.1875 0.4281 1
S S5 8 0.2067 0.4364 0.0750 1
S S6 8 0.2437 0.3118 0.7487 1
S S7 4 0.0000 0.0680 0.7500 1
S S8 4 0.0000 0.4441 0.2500 1
] | 1.788 | 0.0 | 0.4307 | 0.0 |
MP | Th(Se2O5)2 | data_[Th8Se32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.0786]
_cell_length_b [13.2552]
_cell_length_c [12.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Th(Se2O5)2]
_chemical_formula_sum '[Th8 Se32 O80]'
_cell_volume [2019.4955]
_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
[
Th Th0 8 0.2444 0.2326 0.7099 1
Se Se1 8 0.0118 0.5401 0.7361 1
Se Se2 8 0.0451 0.6523 0.4033 1
Se Se3 8 0.1132 0.1316 0.4539 1
Se Se4 8 0.2366 0.5806 0.9868 1
O O5 8 0.0469 0.5129 0.3887 1
O O6 8 0.0917 0.1223 0.7351 1
O O7 8 0.0925 0.1786 0.1043 1
O O8 8 0.0940 0.6853 0.2826 1
O O9 8 0.1077 0.5066 0.9542 1
O O10 8 0.1117 0.6115 0.6785 1
O O11 8 0.1649 0.1498 0.3297 1
O O12 8 0.1780 0.6462 0.0880 1
O O13 8 0.2229 0.1486 0.5356 1
O O14 8 0.2260 0.6594 0.8822 1
] | 3.566 | 0.0 | 0.5897 | 0.0 |
MP | Na5H7(Se2O9)2 | data_[Na20H28Se16O72]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.0972]
_cell_length_b [13.4511]
_cell_length_c [7.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na5H7(Se2O9)2]
_chemical_formula_sum '[Na20 H28 Se16 O72]'
_cell_volume [1731.6128]
_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 0.0003 0.0006 0.7500 1
Na Na1 4 0.0930 0.3401 0.4376 1
Na Na2 4 0.2044 0.1696 0.8124 1
Na Na3 4 0.2986 0.3263 0.1873 1
Na Na4 4 0.4039 0.1535 0.5693 1
H H5 4 0.0088 0.4760 0.7808 1
H H6 4 0.0207 0.1797 0.0083 1
H H7 4 0.0593 0.1370 0.5109 1
H H8 4 0.2069 0.4892 0.5659 1
H H9 4 0.2942 0.0062 0.4317 1
H H10 4 0.4400 0.3629 0.4879 1
H H11 4 0.4790 0.3178 0.9922 1
Se Se12 4 0.0988 0.3695 0.9646 1
Se Se13 4 0.1894 0.1107 0.3257 1
Se Se14 4 0.3107 0.3888 0.6745 1
Se Se15 4 0.4026 0.1251 0.0482 1
O O16 4 0.0062 0.1184 0.5079 1
O O17 4 0.0432 0.3149 0.0924 1
O O18 4 0.0598 0.4840 0.8845 1
O O19 4 0.1083 0.3021 0.7806 1
O O20 4 0.1440 0.0051 0.2688 1
O O21 4 0.1517 0.1786 0.4774 1
O O22 4 0.1789 0.4058 0.1012 1
O O23 4 0.2024 0.1796 0.1463 1
O O24 4 0.2210 0.4169 0.5387 1
O O25 4 0.2784 0.0808 0.4571 1
O O26 4 0.2956 0.3214 0.8534 1
O O27 4 0.3213 0.0917 0.9054 1
O O28 4 0.3488 0.3203 0.5253 1
O O29 4 0.3547 0.4954 0.7296 1
O O30 4 0.3901 0.2009 0.2201 1
O O31 4 0.4407 0.0182 0.1456 1
O O32 4 0.4570 0.1786 0.9142 1
O O33 4 0.4929 0.3833 0.4915 1
] | 3.537 | 0.002 | 0.5877 | 0.0042 |
MP | Ag4Te(PO7)2 | data_[Ag8Te2P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5965]
_cell_length_b [18.7940]
_cell_length_c [6.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag4Te(PO7)2]
_chemical_formula_sum '[Ag8 Te2 P4 O28]'
_cell_volume [583.9410]
_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
[
Ag Ag0 4 0.0452 0.1785 0.9256 1
Ag Ag1 4 0.2347 0.0648 0.6141 1
Te Te2 2 0.0000 0.0000 0.0000 1
P P3 4 0.2756 0.6685 0.0935 1
O O4 4 0.0095 0.7146 0.0279 1
O O5 4 0.1585 0.0774 0.8895 1
O O6 4 0.1961 0.5912 0.1232 1
O O7 4 0.2361 0.0509 0.3067 1
O O8 4 0.3339 0.5574 0.5949 1
O O9 4 0.3397 0.6726 0.8933 1
O O10 4 0.4613 0.1985 0.1776 1
] | 0.081 | 0.063 | 0.0548 | 0.0651 |
MP | SrCO3 | data_[Sr6C6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2578]
_cell_length_b [5.2578]
_cell_length_c [18.6436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [SrCO3]
_chemical_formula_sum '[Sr6 C6 O18]'
_cell_volume [446.3443]
_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 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2474 0.2500 1
] | 4.657 | 0.023 | 0.6554 | 0.0295 |
MP | LiCrSiO4 | data_[Li8Cr8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5657]
_cell_length_b [10.7836]
_cell_length_c [10.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrSiO4]
_chemical_formula_sum '[Li8 Cr8 Si8 O32]'
_cell_volume [606.7830]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0946 0.6588 0.3292 1
Li Li1 4 0.3652 0.1172 0.0935 1
Cr Cr2 4 0.1508 0.1226 0.5158 1
Cr Cr3 4 0.3399 0.5913 0.7679 1
Si Si4 4 0.1116 0.1027 0.8406 1
Si Si5 4 0.4040 0.6433 0.0826 1
O O6 4 0.0186 0.1644 0.6934 1
O O7 4 0.1111 0.5028 0.6422 1
O O8 4 0.1163 0.2010 0.9632 1
O O9 4 0.1602 0.5586 0.0666 1
O O10 4 0.3468 0.7483 0.1864 1
O O11 4 0.3512 0.0708 0.3631 1
O O12 4 0.3687 0.0279 0.8302 1
O O13 4 0.4995 0.1798 0.5689 1
] | 2.599 | 0.092 | 0.5145 | 0.0871 |
MP | K2Mg2O3 | data_[K4Mg4O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9511]
_cell_length_b [6.3025]
_cell_length_c [6.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mg2O3]
_chemical_formula_sum '[K4 Mg4 O6]'
_cell_volume [218.6968]
_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 0.1782 0.6324 0.9264 1
Mg Mg1 4 0.3372 0.1077 0.0760 1
O O2 4 0.4171 0.1417 0.7940 1
O O3 2 0.0000 0.0000 0.0000 1
] | 3.079 | 0.008 | 0.5544 | 0.0128 |
MP | Na17Zr12Si11P7O72 | data_[Na17Zr12Si11P7O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1991]
_cell_length_b [9.3481]
_cell_length_c [22.7038]
_cell_angle_alpha [91.0180]
_cell_angle_beta [90.1569]
_cell_angle_gamma [119.1944]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na17Zr12Si11P7O72]
_chemical_formula_sum '[Na17 Zr12 Si11 P7 O72]'
_cell_volume [1703.9633]
_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 0.0162 0.9698 0.4856 1
Na Na1 1 0.1037 0.5624 0.7955 1
Na Na2 1 0.2187 0.8456 0.0294 1
Na Na3 1 0.2463 0.1208 0.8762 1
Na Na4 1 0.2723 0.6734 0.6528 1
Na Na5 1 0.3147 0.9225 0.2528 1
Na Na6 1 0.3492 0.6357 0.1521 1
Na Na7 1 0.4433 0.2388 0.4572 1
Na Na8 1 0.5491 0.4846 0.7050 1
Na Na9 1 0.5810 0.7918 0.5372 1
Na Na10 1 0.5960 0.3391 0.3177 1
Na Na11 1 0.6875 0.2093 0.7755 1
Na Na12 1 0.6997 0.6514 0.9172 1
Na Na13 1 0.7962 0.9252 0.1126 1
Na Na14 1 0.8817 0.1369 0.3680 1
Na Na15 1 0.9189 0.4679 0.2030 1
Na Na16 1 0.9869 0.2570 0.5849 1
Zr Zr17 1 0.1262 0.2621 0.7166 1
Zr Zr18 1 0.1489 0.2836 0.2160 1
Zr Zr19 1 0.1816 0.3744 0.9557 1
Zr Zr20 1 0.1986 0.3991 0.4491 1
Zr Zr21 1 0.4621 0.9301 0.3819 1
Zr Zr22 1 0.4780 0.9508 0.8830 1
Zr Zr23 1 0.5240 0.0508 0.6213 1
Zr Zr24 1 0.5341 0.0705 0.1177 1
Zr Zr25 1 0.7963 0.5967 0.0504 1
Zr Zr26 1 0.8159 0.6186 0.5472 1
Zr Zr27 1 0.8555 0.7172 0.2897 1
Zr Zr28 1 0.8661 0.7273 0.7814 1
Si Si29 1 0.1315 0.5621 0.3186 1
Si Si30 1 0.1955 0.0986 0.3481 1
Si Si31 1 0.2359 0.7677 0.5118 1
Si Si32 1 0.2844 0.9880 0.7500 1
Si Si33 1 0.4711 0.2353 0.9869 1
Si Si34 1 0.5700 0.4394 0.1786 1
Si Si35 1 0.6236 0.6614 0.4156 1
Si Si36 1 0.8010 0.8959 0.6508 1
Si Si37 1 0.8657 0.4324 0.6787 1
Si Si38 1 0.9040 0.0983 0.8439 1
Si Si39 1 0.9548 0.3298 0.0851 1
P P40 1 0.0460 0.6697 0.9163 1
P P41 1 0.0948 0.8942 0.1547 1
P P42 1 0.3783 0.3388 0.5828 1
P P43 1 0.4255 0.5641 0.8234 1
P P44 1 0.5186 0.7570 0.0141 1
P P45 1 0.7078 0.0000 0.2481 1
P P46 1 0.7599 0.2294 0.4868 1
O O47 1 0.0197 0.7800 0.2079 1
O O48 1 0.0301 0.3030 0.0242 1
O O49 1 0.0330 0.1894 0.8983 1
O O50 1 0.0359 0.9178 0.3341 1
O O51 1 0.0444 0.4309 0.6848 1
O O52 1 0.0549 0.7562 0.5197 1
O O53 1 0.0794 0.3715 0.1418 1
O O54 1 0.0844 0.5268 0.9194 1
O O55 1 0.1068 0.0619 0.1687 1
O O56 1 0.1091 0.4432 0.3743 1
O O57 1 0.1105 0.8170 0.7604 1
O O58 1 0.1580 0.1663 0.4110 1
O O59 1 0.1614 0.4890 0.2565 1
O O60 1 0.2111 0.8331 0.9088 1
O O61 1 0.2139 0.2145 0.2925 1
O O62 1 0.2177 0.5854 0.5010 1
O O63 1 0.2463 0.2876 0.5316 1
O O64 1 0.2507 0.1444 0.7426 1
O O65 1 0.2703 0.9084 0.1448 1
O O66 1 0.2918 0.7471 0.3298 1
O O67 1 0.3036 0.2501 0.9766 1
O O68 1 0.3054 0.3727 0.6403 1
O O69 1 0.3180 0.4826 0.7662 1
O O70 1 0.3279 0.8861 0.4558 1
O O71 1 0.3549 0.8441 0.5705 1
O O72 1 0.3617 0.4546 0.8776 1
O O73 1 0.3634 0.5873 0.0053 1
O O74 1 0.3716 0.9601 0.6916 1
O O75 1 0.3735 0.0955 0.3538 1
O O76 1 0.3872 0.4218 0.1885 1
O O77 1 0.4079 0.0324 0.8079 1
O O78 1 0.4164 0.1961 0.5909 1
O O79 1 0.4196 0.7249 0.8348 1
O O80 1 0.4435 0.4987 0.4307 1
O O81 1 0.4451 0.1176 0.0436 1
O O82 1 0.4927 0.1463 0.9275 1
O O83 1 0.4934 0.8338 0.0727 1
O O84 1 0.5347 0.8629 0.9604 1
O O85 1 0.5412 0.4969 0.5684 1
O O86 1 0.5551 0.2574 0.1674 1
O O87 1 0.5794 0.9503 0.1957 1
O O88 1 0.6003 0.8227 0.4044 1
O O89 1 0.6056 0.5961 0.8111 1
O O90 1 0.6289 0.9049 0.6406 1
O O91 1 0.6306 0.0386 0.3037 1
O O92 1 0.6343 0.4164 0.9966 1
O O93 1 0.6545 0.5580 0.1224 1
O O94 1 0.6576 0.1571 0.4286 1
O O95 1 0.6826 0.7478 0.0196 1
O O96 1 0.6832 0.1162 0.5401 1
O O97 1 0.6905 0.5132 0.2367 1
O O98 1 0.6952 0.6130 0.3575 1
O O99 1 0.7098 0.2453 0.6684 1
O O100 1 0.7162 0.0674 0.8554 1
O O101 1 0.7401 0.8555 0.2592 1
O O102 1 0.7459 0.7093 0.4734 1
O O103 1 0.7665 0.3955 0.4989 1
O O104 1 0.7771 0.1624 0.0981 1
O O105 1 0.7788 0.7762 0.7059 1
O O106 1 0.8220 0.4965 0.7411 1
O O107 1 0.8312 0.8244 0.5882 1
O O108 1 0.8740 0.1560 0.2352 1
O O109 1 0.8770 0.5404 0.6218 1
O O110 1 0.9021 0.9247 0.8308 1
O O111 1 0.9194 0.4858 0.0815 1
O O112 1 0.9243 0.6351 0.8632 1
O O113 1 0.9355 0.2443 0.4785 1
O O114 1 0.9605 0.0814 0.6620 1
O O115 1 0.9613 0.5728 0.3084 1
O O116 1 0.9637 0.6908 0.9734 1
O O117 1 0.9685 0.2156 0.7851 1
O O118 1 0.9905 0.8255 0.0968 1
] | 4.199 | 0.021 | 0.6297 | 0.0275 |
MP | Rb4Ti3S14 | data_[Rb16Ti12S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.5210]
_cell_length_b [8.3329]
_cell_length_c [13.7016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4Ti3S14]
_chemical_formula_sum '[Rb16 Ti12 S56]'
_cell_volume [2245.7997]
_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 0.0660 0.2373 0.1470 1
Rb Rb1 8 0.2026 0.3215 0.6135 1
Ti Ti2 8 0.1673 0.2559 0.9169 1
Ti Ti3 4 0.0000 0.2644 0.7500 1
S S4 8 0.0386 0.3440 0.6103 1
S S5 8 0.0693 0.0944 0.9158 1
S S6 8 0.0854 0.4795 0.8689 1
S S7 8 0.0954 0.1653 0.7141 1
S S8 8 0.1461 0.0372 0.3980 1
S S9 8 0.1717 0.4868 0.3395 1
S S10 8 0.2217 0.2864 0.0985 1
] | 1.243 | 0.0 | 0.3559 | 0.0 |
MP | Li2Mg(HN)2 | data_[Li8Mg4H8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1368]
_cell_length_b [9.7679]
_cell_length_c [5.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Mg(HN)2]
_chemical_formula_sum '[Li8 Mg4 H8 N8]'
_cell_volume [262.7208]
_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 0.0119 0.2500 1
Li Li1 4 0.0000 0.2543 0.2500 1
Mg Mg2 4 0.0000 0.2613 0.7500 1
H H3 8 0.1668 0.4431 0.0501 1
N N4 8 0.2281 0.1427 0.4972 1
] | 2.309 | 0.0 | 0.4874 | 0.0 |
MP | HoCO4 | data_[Ho18C18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [12.0379]
_cell_length_b [12.0379]
_cell_length_c [9.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [HoCO4]
_chemical_formula_sum '[Ho18 C18 O72]'
_cell_volume [1211.5536]
_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
[
Ho Ho0 6 0.2108 0.4351 0.2428 1
Ho Ho1 6 0.2298 0.1199 0.2428 1
Ho Ho2 6 0.5487 0.4462 0.2612 1
C C3 3 0.0160 0.1915 0.5000 1
C C4 3 0.0884 0.2049 0.0000 1
C C5 3 0.1289 0.5580 0.0000 1
C C6 3 0.1347 0.4934 0.5000 1
C C7 3 0.4631 0.2438 0.5000 1
C C8 3 0.4659 0.3151 0.0000 1
O O9 6 0.0104 0.6740 0.3059 1
O O10 6 0.0669 0.2408 0.3820 1
O O11 6 0.0836 0.4933 0.3828 1
O O12 6 0.0890 0.8503 0.1164 1
O O13 6 0.1023 0.5914 0.1171 1
O O14 6 0.3416 0.0124 0.1923 1
O O15 6 0.4147 0.2640 0.1171 1
O O16 6 0.4332 0.1839 0.3828 1
O O17 3 0.1723 0.0352 0.0000 1
O O18 3 0.1830 0.0957 0.5000 1
O O19 3 0.1837 0.4886 0.0000 1
O O20 3 0.2396 0.4884 0.5000 1
O O21 3 0.5254 0.3682 0.5000 1
O O22 3 0.5723 0.4239 0.0000 1
O O23 2 0.0000 0.0000 0.2495 1
O O24 2 0.3333 0.6667 0.2560 1
O O25 2 0.6667 0.3333 0.2437 1
] | 0.125 | 0.036 | 0.0763 | 0.042 |
MP | V2OF5 | data_[V6O3F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [5.2772]
_cell_length_b [5.2772]
_cell_length_c [13.5084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V6 O3 F15]'
_cell_volume [325.7913]
_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
[
V V0 3 0.0153 0.3360 0.8327 1
V V1 3 0.3372 0.0314 0.6735 1
O O2 3 0.2624 0.2385 0.7474 1
F F3 3 0.0078 0.9287 0.5822 1
F F4 3 0.0874 0.6653 0.7477 1
F F5 3 0.2369 0.6519 0.2525 1
F F6 3 0.3985 0.3226 0.0813 1
F F7 3 0.5952 0.3366 0.5823 1
] | 1.346 | 0.0 | 0.3716 | 0.0 |
MP | CaFeSbAs2O7 | data_[Ca16Fe16Sb16As32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [16.4484]
_cell_length_b [16.4484]
_cell_length_c [10.9178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CaFeSbAs2O7]
_chemical_formula_sum '[Ca16 Fe16 Sb16 As32 O112]'
_cell_volume [2953.8077]
_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
[
Ca Ca0 16 0.1503 0.3104 0.6020 1
Fe Fe1 16 0.0085 0.2631 0.3682 1
Sb Sb2 16 0.1751 0.3239 0.1102 1
As As3 16 0.0487 0.1177 0.1375 1
As As4 16 0.0648 0.1036 0.5767 1
O O5 16 0.0463 0.4101 0.6839 1
O O6 16 0.0637 0.1981 0.2482 1
O O7 16 0.0666 0.1739 0.9969 1
O O8 16 0.0791 0.1988 0.5037 1
O O9 16 0.0803 0.3498 0.4138 1
O O10 16 0.0925 0.2536 0.7942 1
O O11 16 0.2349 0.2493 0.9762 1
] | 1.524 | 0.144 | 0.3969 | 0.1224 |
MP | Na5Nd(WO4)4 | data_[Na20Nd4W16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.7866]
_cell_length_b [11.7866]
_cell_length_c [11.5512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na5Nd(WO4)4]
_chemical_formula_sum '[Na20 Nd4 W16 O64]'
_cell_volume [1604.7544]
_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 16 0.1210 0.2051 0.7829 1
Na Na1 4 0.0000 0.0000 0.5000 1
Nd Nd2 4 0.0000 0.0000 0.0000 1
W W3 16 0.0955 0.1826 0.2653 1
O O4 16 0.0274 0.3512 0.8964 1
O O5 16 0.0613 0.8850 0.8319 1
O O6 16 0.0831 0.3186 0.1864 1
O O7 16 0.1830 0.2831 0.6097 1
] | 4.838 | 0.001 | 0.6649 | 0.0024 |
MP | LiCrPO5 | data_[Li4Cr4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9806]
_cell_length_b [10.3310]
_cell_length_c [7.2206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrPO5]
_chemical_formula_sum '[Li4 Cr4 P4 O20]'
_cell_volume [346.6232]
_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 0.0413 0.6022 0.6670 1
Cr Cr1 4 0.4391 0.5730 0.3216 1
P P2 4 0.1899 0.1513 0.4716 1
O O3 4 0.1278 0.6896 0.1483 1
O O4 4 0.2114 0.0737 0.6599 1
O O5 4 0.2711 0.5440 0.5005 1
O O6 4 0.3134 0.0700 0.3410 1
O O7 4 0.3448 0.2181 0.0308 1
] | 0.711 | 0.059 | 0.2567 | 0.0618 |
MP | KHo2Cl7 | data_[K4Ho8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9215]
_cell_length_b [12.6128]
_cell_length_c [13.1992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHo2Cl7]
_chemical_formula_sum '[K4 Ho8 Cl28]'
_cell_volume [1152.1806]
_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 0.2692 0.2015 0.0379 1
Ho Ho1 4 0.2206 0.5372 0.2376 1
Ho Ho2 4 0.2748 0.6609 0.7489 1
Cl Cl3 4 0.0034 0.7030 0.1759 1
Cl Cl4 4 0.0266 0.5741 0.8796 1
Cl Cl5 4 0.0567 0.5271 0.6337 1
Cl Cl6 4 0.2583 0.6850 0.3926 1
Cl Cl7 4 0.4550 0.0867 0.6216 1
Cl Cl8 4 0.4630 0.0590 0.8695 1
Cl Cl9 4 0.4837 0.6774 0.1728 1
] | 4.701 | 0.0 | 0.6577 | 0.0 |
MP | Nd2(OF)3 | data_[Nd2O3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [5.9806]
_cell_length_b [5.9806]
_cell_length_c [4.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Nd2(OF)3]
_chemical_formula_sum '[Nd2 O3 F3]'
_cell_volume [126.4953]
_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
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Nd Nd1 1 0.3333 0.6667 0.5000 1
O O2 3 0.1053 0.4515 0.0000 1
F F3 3 0.2660 0.2353 0.5000 1
] | 0.772 | 0.327 | 0.2701 | 0.2218 |
MP | NaTa3O8 | data_[Na4Ta12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.3122]
_cell_length_b [10.5190]
_cell_length_c [7.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NaTa3O8]
_chemical_formula_sum '[Na4 Ta12 O32]'
_cell_volume [545.0011]
_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
[
Na Na0 4 0.0000 0.0000 0.2500 1
Ta Ta1 8 0.2390 0.2628 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1942 0.3577 0.2963 1
O O4 8 0.0109 0.1737 0.5000 1
O O5 8 0.1159 0.4305 0.0000 1
] | 2.68 | 0.027 | 0.5217 | 0.0335 |
MP | TmIO | data_[Tm2I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8891]
_cell_length_b [3.8891]
_cell_length_c [9.9078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TmIO]
_chemical_formula_sum '[Tm2 I2 O2]'
_cell_volume [149.8526]
_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
[
Tm Tm0 2 0.0000 0.5000 0.8922 1
I I1 2 0.0000 0.5000 0.3017 1
O O2 2 0.0000 0.0000 0.0000 1
] | 3.394 | 0.0 | 0.5778 | 0.0 |
MP | MgTlP(H6O5)2 | data_[Mg2Tl2P2H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9091]
_cell_length_b [6.1428]
_cell_length_c [11.3662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MgTlP(H6O5)2]
_chemical_formula_sum '[Mg2 Tl2 P2 H24 O20]'
_cell_volume [482.4004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.6168 0.6217 1
Tl Tl1 2 0.0000 0.6283 0.2668 1
P P2 2 0.0000 0.0138 0.9875 1
H H3 4 0.1178 0.9932 0.4991 1
H H4 4 0.1758 0.1731 0.1886 1
H H5 4 0.1765 0.3960 0.9770 1
H H6 4 0.2048 0.8003 0.8100 1
H H7 4 0.2494 0.6439 0.9884 1
H H8 2 0.0000 0.1683 0.6573 1
H H9 2 0.0000 0.2722 0.7886 1
O O10 4 0.1855 0.8920 0.9452 1
O O11 4 0.2112 0.5109 0.5035 1
O O12 4 0.2268 0.7316 0.7305 1
O O13 2 0.0000 0.0337 0.1235 1
O O14 2 0.0000 0.2464 0.9310 1
O O15 2 0.0000 0.3065 0.7016 1
O O16 2 0.0000 0.9344 0.5410 1
] | 4.653 | 0.0 | 0.6552 | 0.0 |
MP | LiMn2(PO4)3 | data_[Li4Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4896]
_cell_length_b [8.5013]
_cell_length_c [11.8275]
_cell_angle_alpha [89.9090]
_cell_angle_beta [89.9863]
_cell_angle_gamma [89.9622]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(PO4)3]
_chemical_formula_sum '[Li4 Mn8 P12 O48]'
_cell_volume [853.6207]
_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 1 0.2871 0.7242 0.3186 1
Li Li1 1 0.7877 0.7743 0.8185 1
Li Li2 1 0.9368 0.0829 0.2891 1
Li Li3 1 0.9386 0.4160 0.7110 1
Mn Mn4 1 0.2500 0.5316 0.1165 1
Mn Mn5 1 0.2519 0.9653 0.8792 1
Mn Mn6 1 0.2551 0.0403 0.3839 1
Mn Mn7 1 0.2579 0.4654 0.6184 1
Mn Mn8 1 0.7419 0.4590 0.8879 1
Mn Mn9 1 0.7446 0.0350 0.1142 1
Mn Mn10 1 0.7489 0.9672 0.6166 1
Mn Mn11 1 0.7506 0.5360 0.3792 1
P P12 1 0.0380 0.7492 0.5017 1
P P13 1 0.1068 0.8959 0.1440 1
P P14 1 0.1094 0.6080 0.8543 1
P P15 1 0.3959 0.1078 0.6468 1
P P16 1 0.3990 0.3912 0.3546 1
P P17 1 0.4578 0.2478 0.0004 1
P P18 1 0.5348 0.7504 0.0015 1
P P19 1 0.6080 0.6036 0.6447 1
P P20 1 0.6097 0.8931 0.3537 1
P P21 1 0.8945 0.3953 0.1471 1
P P22 1 0.8977 0.1064 0.8544 1
P P23 1 0.9593 0.2516 0.5002 1
O O24 1 0.0571 0.1438 0.4212 1
O O25 1 0.0589 0.3556 0.5793 1
O O26 1 0.0751 0.4039 0.1597 1
O O27 1 0.0767 0.0988 0.8397 1
O O28 1 0.1457 0.6541 0.5810 1
O O29 1 0.1498 0.8424 0.4202 1
O O30 1 0.1506 0.7771 0.8216 1
O O31 1 0.1573 0.9344 0.0245 1
O O32 1 0.1578 0.5657 0.9741 1
O O33 1 0.1593 0.7281 0.1798 1
O O34 1 0.1721 0.4821 0.7706 1
O O35 1 0.1722 0.0181 0.2304 1
O O36 1 0.3187 0.9852 0.7257 1
O O37 1 0.3199 0.5136 0.2741 1
O O38 1 0.3447 0.4358 0.4736 1
O O39 1 0.3459 0.0680 0.5256 1
O O40 1 0.3497 0.2773 0.6786 1
O O41 1 0.3497 0.2236 0.3214 1
O O42 1 0.3507 0.1560 0.9199 1
O O43 1 0.3516 0.3411 0.0817 1
O O44 1 0.4273 0.9029 0.3382 1
O O45 1 0.4282 0.5975 0.6626 1
O O46 1 0.4406 0.6414 0.0785 1
O O47 1 0.4409 0.8564 0.9215 1
O O48 1 0.5545 0.3553 0.9209 1
O O49 1 0.5583 0.1440 0.0786 1
O O50 1 0.5769 0.0986 0.6592 1
O O51 1 0.5785 0.3994 0.3404 1
O O52 1 0.6466 0.8423 0.0803 1
O O53 1 0.6481 0.6581 0.9204 1
O O54 1 0.6486 0.7227 0.3216 1
O O55 1 0.6558 0.5664 0.5240 1
O O56 1 0.6564 0.9334 0.4746 1
O O57 1 0.6590 0.7725 0.6799 1
O O58 1 0.6921 0.0153 0.2763 1
O O59 1 0.6937 0.4846 0.7239 1
O O60 1 0.8172 0.5170 0.2258 1
O O61 1 0.8183 0.9852 0.7742 1
O O62 1 0.8429 0.0641 0.9734 1
O O63 1 0.8436 0.4325 0.0260 1
O O64 1 0.8504 0.2766 0.8231 1
O O65 1 0.8505 0.2233 0.1774 1
O O66 1 0.8531 0.1591 0.5819 1
O O67 1 0.8535 0.3432 0.4184 1
O O68 1 0.9254 0.5952 0.8394 1
O O69 1 0.9256 0.9077 0.1613 1
O O70 1 0.9406 0.6449 0.4221 1
O O71 1 0.9413 0.8581 0.5780 1
] | 0.416 | 0.039 | 0.1814 | 0.0447 |
MP | Sr2Ta2O7 | data_[Sr8Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9899]
_cell_length_b [27.6595]
_cell_length_c [5.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr2Ta2O7]
_chemical_formula_sum '[Sr8 Ta8 O28]'
_cell_volume [635.1844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2854 0.2500 1
Sr Sr1 4 0.0000 0.4466 0.7500 1
Ta Ta2 4 0.0000 0.0547 0.7500 1
Ta Ta3 4 0.0000 0.1591 0.2500 1
O O4 8 0.0000 0.0990 0.0076 1
O O5 8 0.0000 0.2058 0.0119 1
O O6 4 0.0000 0.0000 0.0000 1
O O7 4 0.0000 0.3509 0.7500 1
O O8 4 0.0000 0.4530 0.2500 1
] | 2.91 | 0.0 | 0.541 | 0.0 |
MP | CsCu3S2 | data_[Cs1Cu3S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.3825]
_cell_length_b [5.3825]
_cell_length_c [6.6362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsCu3S2]
_chemical_formula_sum '[Cs1 Cu3 S2]'
_cell_volume [166.4997]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Cu Cu1 3 0.0000 0.5000 0.0000 1
S S2 2 0.3333 0.6667 0.2295 1
] | 1.685 | 0.0 | 0.418 | 0.0 |
MP | NaCaBe2B2O6F | data_[Na4Ca4Be8B8O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.6694]
_cell_length_b [8.1097]
_cell_length_c [14.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaCaBe2B2O6F]
_chemical_formula_sum '[Na4 Ca4 Be8 B8 O24 F4]'
_cell_volume [544.7069]
_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 0.3851 0.4983 0.3645 1
Ca Ca1 4 0.3961 0.4923 0.1122 1
Be Be2 4 0.3963 0.1803 0.2490 1
Be Be3 4 0.4117 0.1610 0.4744 1
B B4 4 0.3813 0.8470 0.2222 1
B B5 4 0.4029 0.8215 0.5005 1
O O6 4 0.0219 0.4770 0.4971 1
O O7 4 0.0736 0.1830 0.4882 1
O O8 4 0.1156 0.2003 0.0208 1
O O9 4 0.1725 0.3296 0.2345 1
O O10 4 0.2029 0.2838 0.6989 1
O O11 4 0.2597 0.0031 0.2283 1
F F12 4 0.4822 0.1874 0.3611 1
] | 5.046 | 0.004 | 0.6754 | 0.0073 |
MP | Tl2PtCl6 | data_[Tl8Pt4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1085]
_cell_length_b [10.1085]
_cell_length_c [10.1085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2PtCl6]
_chemical_formula_sum '[Tl8 Pt4 Cl24]'
_cell_volume [1032.9179]
_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 0.2500 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2320 1
] | 1.737 | 0.0 | 0.4245 | 0.0 |
MP | CaMn4(SiO3)5 | data_[Ca2Mn8Si10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8063]
_cell_length_b [7.8222]
_cell_length_c [11.9955]
_cell_angle_alpha [105.6990]
_cell_angle_beta [92.4246]
_cell_angle_gamma [93.9786]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaMn4(SiO3)5]
_chemical_formula_sum '[Ca2 Mn8 Si10 O30]'
_cell_volume [612.0912]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3648 0.9545 0.3068 1
Mn Mn1 2 0.0313 0.1176 0.1483 1
Mn Mn2 2 0.1254 0.3166 0.4453 1
Mn Mn3 2 0.1873 0.5077 0.7295 1
Mn Mn4 2 0.2036 0.6947 0.0221 1
Si Si5 2 0.1553 0.0729 0.6548 1
Si Si6 2 0.2449 0.2534 0.9108 1
Si Si7 2 0.2905 0.5390 0.2613 1
Si Si8 2 0.3614 0.7299 0.5296 1
Si Si9 2 0.4955 0.2221 0.1256 1
O O10 2 0.0385 0.0456 0.3231 1
O O11 2 0.0571 0.1567 0.9594 1
O O12 2 0.1048 0.3993 0.2682 1
O O13 2 0.1169 0.2471 0.6114 1
O O14 2 0.1904 0.5988 0.5636 1
O O15 2 0.1929 0.4469 0.9000 1
O O16 2 0.2547 0.6730 0.1832 1
O O17 2 0.2666 0.7956 0.8688 1
O O18 2 0.2992 0.1353 0.7789 1
O O19 2 0.3013 0.9435 0.5664 1
O O20 2 0.3415 0.0714 0.1485 1
O O21 2 0.3649 0.6840 0.3870 1
O O22 2 0.4189 0.2562 0.4135 1
O O23 2 0.4447 0.2570 0.9959 1
O O24 2 0.4827 0.4217 0.2216 1
] | 3.227 | 0.001 | 0.5656 | 0.0024 |
MP | Tb2Zr2O7 | data_[Tb8Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [10.4874]
_cell_length_b [10.4874]
_cell_length_c [5.4572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Tb2Zr2O7]
_chemical_formula_sum '[Tb8 Zr8 O28]'
_cell_volume [600.2188]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1253 0.1253 0.2500 1
Zr Zr1 8 0.1387 0.3613 0.7302 1
O O2 16 0.0056 0.2889 0.4662 1
O O3 8 0.2454 0.2546 0.9824 1
O O4 4 0.0000 0.0000 0.0000 1
] | 2.65 | 0.05 | 0.5191 | 0.0544 |
MP | Li7Ti2P7O24 | data_[Li14Ti4P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [15.2849]
_cell_length_b [5.1723]
_cell_length_c [11.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li7Ti2P7O24]
_chemical_formula_sum '[Li14 Ti4 P14 O48]'
_cell_volume [921.7315]
_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 0.0579 0.2757 0.5179 1
Li Li1 4 0.1379 0.1819 0.8886 1
Li Li2 4 0.4109 0.1512 0.0515 1
Li Li3 2 0.5000 0.2913 0.7500 1
Ti Ti4 4 0.2778 0.3543 0.6876 1
P P5 4 0.1378 0.1263 0.1553 1
P P6 4 0.2757 0.3836 0.4496 1
P P7 4 0.3926 0.1558 0.3024 1
P P8 2 0.0000 0.4272 0.2500 1
O O9 4 0.0141 0.4289 0.8625 1
O O10 4 0.0771 0.1016 0.0436 1
O O11 4 0.0808 0.2275 0.2558 1
O O12 4 0.1703 0.1320 0.7118 1
O O13 4 0.2009 0.2620 0.5056 1
O O14 4 0.2103 0.3204 0.1493 1
O O15 4 0.2478 0.4034 0.8630 1
O O16 4 0.3150 0.1407 0.3854 1
O O17 4 0.3475 0.4730 0.5467 1
O O18 4 0.3620 0.0253 0.7005 1
O O19 4 0.3970 0.4421 0.2670 1
O O20 4 0.4742 0.0499 0.3753 1
] | 0.225 | 0.099 | 0.1179 | 0.0922 |
MP | Sr(LuSe2)2 | data_[Sr4Lu8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5306]
_cell_length_b [4.0898]
_cell_length_c [14.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr(LuSe2)2]
_chemical_formula_sum '[Sr4 Lu8 Se16]'
_cell_volume [757.2913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2400 0.7500 0.3338 1
Lu Lu1 4 0.0607 0.7500 0.1108 1
Lu Lu2 4 0.0828 0.7500 0.5974 1
Se Se3 4 0.0282 0.2500 0.7154 1
Se Se4 4 0.0907 0.7500 0.9235 1
Se Se5 4 0.1280 0.2500 0.4696 1
Se Se6 4 0.2047 0.2500 0.1684 1
] | 1.431 | 0.0 | 0.384 | 0.0 |
MP | Li2GaBi | data_[Li4Ga2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2151]
_cell_length_b [11.8038]
_cell_length_c [16.6965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2GaBi]
_chemical_formula_sum '[Li4 Ga2 Bi2]'
_cell_volume [2210.2914]
_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 0.2490 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.001 | 1.371 | 0.0017 | 0.5414 |
MP | Cs3ZnI4NO3 | data_[Cs12Zn4I16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3678]
_cell_length_b [11.8391]
_cell_length_c [14.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3ZnI4NO3]
_chemical_formula_sum '[Cs12 Zn4 I16 N4 O12]'
_cell_volume [1796.8626]
_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 0.0997 0.0122 0.8190 1
Cs Cs1 4 0.0740 0.2500 0.5539 1
Zn Zn2 4 0.1751 0.2500 0.0990 1
I I3 8 0.1989 0.5634 0.5564 1
I I4 4 0.0398 0.7500 0.0002 1
I I5 4 0.1250 0.2500 0.2756 1
N N6 4 0.1767 0.7500 0.2720 1
O O7 8 0.1194 0.6569 0.2864 1
O O8 4 0.2066 0.2500 0.7447 1
] | 3.208 | 0.018 | 0.5642 | 0.0243 |
MP | Mn(PO3)4 | data_[Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7379]
_cell_length_b [8.3864]
_cell_length_c [9.0143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Mn(PO3)4]
_chemical_formula_sum '[Mn4 P16 O48]'
_cell_volume [962.9450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3621 0.7500 1
P P1 8 0.1441 0.1867 0.5054 1
P P2 8 0.1498 0.4607 0.0155 1
O O3 8 0.0631 0.2022 0.6299 1
O O4 8 0.0648 0.4693 0.1339 1
O O5 8 0.1181 0.0940 0.3727 1
O O6 8 0.1215 0.3607 0.8803 1
O O7 8 0.1845 0.3667 0.4648 1
O O8 8 0.2498 0.3809 0.0885 1
] | 1.274 | 0.021 | 0.3607 | 0.0275 |
MP | Fe3(P2O7)2 | data_[Fe12P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0817]
_cell_length_b [12.3970]
_cell_length_c [10.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe3(P2O7)2]
_chemical_formula_sum '[Fe12 P16 O56]'
_cell_volume [1162.6002]
_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 8 0.2494 0.0115 0.1210 1
Fe Fe1 4 0.2468 0.7500 0.6187 1
P P2 8 0.0726 0.6271 0.3651 1
P P3 8 0.0868 0.6327 0.8804 1
O O4 8 0.0790 0.0800 0.6091 1
O O5 8 0.0824 0.1316 0.1287 1
O O6 8 0.1481 0.5509 0.9728 1
O O7 8 0.1525 0.5722 0.2545 1
O O8 8 0.1581 0.6263 0.7451 1
O O9 8 0.1651 0.6315 0.4904 1
O O10 4 0.0473 0.7500 0.3195 1
O O11 4 0.1304 0.7500 0.9371 1
] | 1.9 | 0.0 | 0.4439 | 0.0 |
MP | Rb2Sn(H2N)6 | data_[Rb2Sn1H12N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.7930]
_cell_length_b [6.7930]
_cell_length_c [5.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Rb2Sn(H2N)6]
_chemical_formula_sum '[Rb2 Sn1 H12 N6]'
_cell_volume [228.4790]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.2050 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
H H2 6 0.0546 0.2550 0.6111 1
H H3 6 0.1498 0.7346 0.7831 1
N N4 6 0.0923 0.3055 0.7823 1
] | 2.536 | 0.0 | 0.5089 | 0.0 |
MP | LiBi3(BrO2)2 | data_[Li2Bi6Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.5766]
_cell_length_b [5.5695]
_cell_length_c [12.7365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LiBi3(BrO2)2]
_chemical_formula_sum '[Li2 Bi6 Br4 O8]'
_cell_volume [395.5763]
_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 0.5000 0.0000 0.2983 1
Bi Bi1 2 0.0000 0.0000 0.1638 1
Bi Bi2 2 0.0000 0.0000 0.8436 1
Bi Bi3 2 0.5000 0.0000 0.6605 1
Br Br4 2 0.0000 0.0000 0.5062 1
Br Br5 2 0.5000 0.0000 0.0161 1
O O6 8 0.2477 0.2468 0.7529 1
] | 2.379 | 0.004 | 0.4942 | 0.0073 |
MP | SbH3OF6 | data_[Sb8H24O8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.2270]
_cell_length_b [10.2270]
_cell_length_c [10.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [SbH3OF6]
_chemical_formula_sum '[Sb8 H24 O8 F48]'
_cell_volume [1069.6525]
_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
[
Sb Sb0 8 0.2425 0.2425 0.2425 1
H H1 24 0.0462 0.4431 0.9328 1
O O2 8 0.0034 0.4966 0.5034 1
F F3 24 0.1008 0.1414 0.3068 1
F F4 24 0.1154 0.3554 0.8136 1
] | 4.655 | 0.0 | 0.6553 | 0.0 |
MP | Cr(PO3)2 | data_[Cr4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2493]
_cell_length_b [9.2886]
_cell_length_c [5.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cr(PO3)2]
_chemical_formula_sum '[Cr4 P8 O24]'
_cell_volume [451.3558]
_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
[
Cr Cr0 4 0.0000 0.1127 0.2500 1
P P1 8 0.2132 0.4104 0.2385 1
O O2 8 0.1298 0.0767 0.6580 1
O O3 8 0.1487 0.2653 0.1867 1
O O4 8 0.1535 0.4945 0.4566 1
] | 2.16 | 0.041 | 0.4723 | 0.0465 |
MP | Li2MnPCO7 | data_[Li4Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2847]
_cell_length_b [6.3406]
_cell_length_c [8.4577]
_cell_angle_alpha [91.2847]
_cell_angle_beta [92.3193]
_cell_angle_gamma [91.5263]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnPCO7]
_chemical_formula_sum '[Li4 Mn2 P2 C2 O14]'
_cell_volume [282.9931]
_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 0.2007 0.0660 0.7323 1
Li Li1 2 0.2222 0.5694 0.8080 1
Mn Mn2 2 0.2263 0.2411 0.3459 1
P P3 2 0.2913 0.7528 0.4349 1
C C4 2 0.2708 0.2627 0.0488 1
O O5 2 0.0605 0.2451 0.1305 1
O O6 2 0.1890 0.9317 0.3290 1
O O7 2 0.1897 0.7717 0.6035 1
O O8 2 0.2002 0.5475 0.3484 1
O O9 2 0.2563 0.2830 0.8998 1
O O10 2 0.4099 0.2301 0.5522 1
O O11 2 0.4764 0.2575 0.1354 1
] | 0.779 | 0.011 | 0.2715 | 0.0164 |
MP | MoW3(SeS)4 | data_[Mo1W3Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2555]
_cell_length_b [3.2555]
_cell_length_c [36.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoW3(SeS)4]
_chemical_formula_sum '[Mo1 W3 Se4 S4]'
_cell_volume [335.5443]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
W W1 1 0.0000 0.0000 0.4697 1
W W2 1 0.3333 0.6667 0.2818 1
W W3 1 0.3333 0.6667 0.6576 1
Se Se4 1 0.0000 0.0000 0.6108 1
Se Se5 1 0.0000 0.0000 0.7043 1
Se Se6 1 0.3333 0.6667 0.4229 1
Se Se7 1 0.3333 0.6667 0.5163 1
S S8 1 0.0000 0.0000 0.2394 1
S S9 1 0.0000 0.0000 0.3242 1
S S10 1 0.3333 0.6667 0.0517 1
S S11 1 0.3333 0.6667 0.1362 1
] | 0.513 | 0.094 | 0.2085 | 0.0886 |
MP | LiMn(Si2O5)2 | data_[Li4Mn4Si16O40]
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 [P4/ncc]
_cell_length_a [7.2963]
_cell_length_b [7.2963]
_cell_length_c [14.9921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [LiMn(Si2O5)2]
_chemical_formula_sum '[Li4 Mn4 Si16 O40]'
_cell_volume [798.1255]
_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
Mn Mn1 4 0.0000 0.5000 0.4245 1
Si Si2 16 0.1714 0.2472 0.6447 1
O O3 16 0.0486 0.2476 0.1228 1
O O4 16 0.0902 0.2540 0.9200 1
O O5 8 0.2035 0.2035 0.7500 1
] | 2.604 | 0.069 | 0.515 | 0.0698 |
MP | AlPO4 | data_[Al3P3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0550]
_cell_length_b [5.0550]
_cell_length_c [11.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al3 P3 O12]'
_cell_volume [247.0146]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 3 0.0000 0.4730 0.6667 1
P P1 3 0.0000 0.4736 0.1667 1
O O2 6 0.1374 0.7199 0.2649 1
O O3 6 0.1710 0.7534 0.7782 1
] | 5.613 | 0.0 | 0.7022 | 0.0 |
MP | Ti3Mn2Ni(PO4)6 | data_[Ti9Mn6Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6300]
_cell_length_b [8.6300]
_cell_length_c [21.1658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Mn2Ni(PO4)6]
_chemical_formula_sum '[Ti9 Mn6 Ni3 P18 O72]'
_cell_volume [1365.1676]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.3528 1
Ti Ti1 3 0.0000 0.0000 0.6459 1
Ti Ti2 3 0.0000 0.0000 0.8562 1
Mn Mn3 3 0.0000 0.0000 0.0041 1
Mn Mn4 3 0.0000 0.0000 0.5006 1
Ni Ni5 3 0.0000 0.0000 0.1437 1
P P6 9 0.0403 0.6675 0.4168 1
P P7 9 0.0406 0.3737 0.9149 1
O O8 9 0.0052 0.2031 0.1888 1
O O9 9 0.0193 0.1835 0.9219 1
O O10 9 0.0256 0.8395 0.4214 1
O O11 9 0.1456 0.4769 0.9757 1
O O12 9 0.1462 0.6687 0.4764 1
O O13 9 0.1508 0.6752 0.3581 1
O O14 9 0.1655 0.6894 0.7430 1
O O15 9 0.1670 0.4854 0.2485 1
] | 2.06 | 0.01 | 0.4617 | 0.0152 |
MP | HgCN2Cl2O | data_[Hg4C4N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4074]
_cell_length_b [9.3194]
_cell_length_c [11.0644]
_cell_angle_alpha [74.6971]
_cell_angle_beta [76.8638]
_cell_angle_gamma [81.7657]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgCN2Cl2O]
_chemical_formula_sum '[Hg4 C4 N8 Cl8 O4]'
_cell_volume [714.6220]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.2866 0.8419 0.5128 1
Hg Hg1 2 0.2916 0.5953 0.8779 1
C C2 2 0.1689 0.2063 0.0385 1
C C3 2 0.1984 0.2582 0.3770 1
N N4 2 0.1987 0.0540 0.0897 1
N N5 2 0.2228 0.1036 0.9635 1
N N6 2 0.2762 0.3467 0.4311 1
N N7 2 0.2944 0.3797 0.3049 1
Cl Cl8 2 0.2344 0.5010 0.7179 1
Cl Cl9 2 0.2391 0.7329 0.3605 1
Cl Cl10 2 0.3319 0.9519 0.6686 1
Cl Cl11 2 0.3425 0.7038 0.0312 1
O O12 2 0.1160 0.1525 0.3849 1
O O13 2 0.1256 0.3316 0.0519 1
] | 1.491 | 0.502 | 0.3924 | 0.2965 |
MP | Li2V2(SiO3)3 | data_[Li12V12Si18O54]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [10.1237]
_cell_length_b [10.1237]
_cell_length_c [12.4626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Li2V2(SiO3)3]
_chemical_formula_sum '[Li12 V12 Si18 O54]'
_cell_volume [1106.1585]
_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 3 0.2177 0.1265 0.3467 1
Li Li1 3 0.3987 0.3755 0.4488 1
Li Li2 3 0.5096 0.1767 0.5040 1
Li Li3 3 0.5145 0.1689 0.0029 1
V V4 3 0.0004 0.1805 0.4914 1
V V5 3 0.0005 0.6598 0.2455 1
V V6 3 0.0352 0.6675 0.0030 1
V V7 3 0.1666 0.4950 0.8442 1
Si Si8 3 0.1403 0.5330 0.5785 1
Si Si9 3 0.1656 0.0179 0.5526 1
Si Si10 3 0.1727 0.4595 0.1150 1
Si Si11 3 0.1897 0.0383 0.1028 1
Si Si12 3 0.4828 0.1977 0.2519 1
Si Si13 3 0.5061 0.1535 0.7633 1
O O14 3 0.0112 0.3001 0.1508 1
O O15 3 0.0119 0.4044 0.4913 1
O O16 3 0.0140 0.9604 0.4712 1
O O17 3 0.0577 0.4995 0.6945 1
O O18 3 0.0684 0.1860 0.3316 1
O O19 3 0.1338 0.5974 0.1310 1
O O20 3 0.1352 0.8586 0.1188 1
O O21 3 0.1754 0.7003 0.5362 1
O O22 3 0.2138 0.7781 0.3297 1
O O23 3 0.2232 0.7146 0.9016 1
O O24 3 0.2265 0.2010 0.5427 1
O O25 3 0.2561 0.1123 0.9856 1
O O26 3 0.3097 0.1363 0.2012 1
O O27 3 0.3957 0.2298 0.7717 1
O O28 3 0.4779 0.2591 0.3701 1
O O29 3 0.5239 0.0634 0.2377 1
O O30 3 0.5688 0.4293 0.9820 1
O O31 3 0.6034 0.3481 0.1791 1
] | 1.751 | 0.06 | 0.4262 | 0.0626 |
MP | KInH8(SO6)2 | data_[K4In4H32S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.2273]
_cell_length_b [10.8463]
_cell_length_c [10.7688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KInH8(SO6)2]
_chemical_formula_sum '[K4 In4 H32 S8 O48]'
_cell_volume [1055.1038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2185 0.9549 0.8207 1
K K1 2 0.2791 0.4369 0.1755 1
In In2 2 0.1571 0.5602 0.7909 1
In In3 2 0.3447 0.8277 0.2086 1
H H4 2 0.0589 0.2242 0.3258 1
H H5 2 0.0640 0.7292 0.5892 1
H H6 2 0.0666 0.6108 0.3186 1
H H7 2 0.0682 0.4981 0.4042 1
H H8 2 0.1440 0.0188 0.0953 1
H H9 2 0.1752 0.2233 0.6361 1
H H10 2 0.1889 0.3199 0.8925 1
H H11 2 0.2114 0.0978 0.5799 1
H H12 2 0.2907 0.2925 0.4128 1
H H13 2 0.3106 0.0684 0.1025 1
H H14 2 0.3176 0.1737 0.3409 1
H H15 2 0.3571 0.3715 0.9045 1
H H16 2 0.4269 0.7826 0.6765 1
H H17 2 0.4308 0.1727 0.6705 1
H H18 2 0.4420 0.6659 0.4108 1
H H19 2 0.4461 0.8988 0.6009 1
S S20 2 0.0304 0.7092 0.0281 1
S S21 2 0.1079 0.8899 0.3959 1
S S22 2 0.3929 0.5012 0.6042 1
S S23 2 0.4695 0.6798 0.9714 1
O O24 2 0.0222 0.8239 0.9566 1
O O25 2 0.0285 0.9378 0.2683 1
O O26 2 0.0292 0.5975 0.9405 1
O O27 2 0.0387 0.7726 0.4243 1
O O28 2 0.0511 0.7190 0.6784 1
O O29 2 0.0735 0.5208 0.3173 1
O O30 2 0.0931 0.1923 0.9058 1
O O31 2 0.1082 0.9809 0.4961 1
O O32 2 0.1758 0.6983 0.1246 1
O O33 2 0.2342 0.5192 0.6180 1
O O34 2 0.2434 0.2380 0.3424 1
O O35 2 0.2483 0.9919 0.1014 1
O O36 2 0.2517 0.3965 0.8964 1
O O37 2 0.2519 0.1590 0.6463 1
O O38 2 0.2647 0.8660 0.3807 1
O O39 2 0.3239 0.6905 0.8755 1
O O40 2 0.3960 0.4108 0.5034 1
O O41 2 0.4068 0.1964 0.0944 1
O O42 2 0.4280 0.8725 0.6835 1
O O43 2 0.4574 0.6207 0.5773 1
O O44 2 0.4576 0.6733 0.3222 1
O O45 2 0.4707 0.7919 0.0585 1
O O46 2 0.4731 0.4542 0.7318 1
O O47 2 0.4773 0.5651 0.0430 1
] | 3.93 | 0.005 | 0.6134 | 0.0088 |
MP | AsI5F6 | data_[As4I20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7904]
_cell_length_b [18.6104]
_cell_length_c [8.9049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsI5F6]
_chemical_formula_sum '[As4 I20 F24]'
_cell_volume [1426.1683]
_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 0.0000 0.4064 0.7500 1
I I1 8 0.0772 0.2254 0.5681 1
I I2 8 0.2211 0.8914 0.0603 1
I I3 4 0.0000 0.0000 0.0000 1
F F4 8 0.1127 0.6622 0.4218 1
F F5 8 0.1170 0.4738 0.9213 1
F F6 8 0.1263 0.4054 0.6858 1
] | 1.41 | 0.0 | 0.381 | 0.0 |
MP | Li3Co2P2(O4F)2 | data_[Li12Co8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.0387]
_cell_length_b [5.1488]
_cell_length_c [11.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Li3Co2P2(O4F)2]
_chemical_formula_sum '[Li12 Co8 P8 O32 F8]'
_cell_volume [760.0154]
_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 0.0087 0.4739 0.8173 1
Li Li1 4 0.0116 0.0454 0.6733 1
Li Li2 4 0.1175 0.9847 0.8936 1
Co Co3 4 0.2319 0.9628 0.6656 1
Co Co4 4 0.2372 0.5322 0.8305 1
P P5 4 0.1247 0.0454 0.4080 1
P P6 4 0.1267 0.4618 0.0928 1
O O7 4 0.0255 0.9261 0.3618 1
O O8 4 0.0293 0.5637 0.1483 1
O O9 4 0.1296 0.5209 0.9579 1
O O10 4 0.1310 0.0099 0.5449 1
O O11 4 0.1332 0.3389 0.3772 1
O O12 4 0.1416 0.1578 0.1095 1
O O13 4 0.2199 0.9056 0.3525 1
O O14 4 0.2219 0.5983 0.1513 1
F F15 4 0.1125 0.7596 0.7557 1
F F16 4 0.1574 0.2375 0.7596 1
] | 0.175 | 0.062 | 0.0981 | 0.0643 |
MP | CaSiO3 | data_[Ca12Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1514]
_cell_length_b [7.3929]
_cell_length_c [15.6086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca12 Si12 O36]'
_cell_volume [821.1236]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0299 0.1242 0.2521 1
Ca Ca1 4 0.2595 0.6258 0.5988 1
Ca Ca2 4 0.2632 0.1217 0.6024 1
Si Si3 4 0.2292 0.1590 0.9077 1
Si Si4 4 0.2300 0.5923 0.9079 1
Si Si5 4 0.4419 0.6234 0.3026 1
O O6 4 0.0340 0.6397 0.8498 1
O O7 4 0.0344 0.1128 0.8479 1
O O8 4 0.2317 0.1237 0.0091 1
O O9 4 0.2381 0.6268 0.0102 1
O O10 4 0.2712 0.1240 0.3893 1
O O11 4 0.2982 0.6231 0.2156 1
O O12 4 0.3314 0.1247 0.1996 1
O O13 4 0.4060 0.6965 0.8652 1
O O14 4 0.4069 0.0559 0.8654 1
] | 5.136 | 0.0 | 0.6799 | 0.0 |
MP | Li4TiS4 | data_[Li16Ti4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3113]
_cell_length_b [7.8455]
_cell_length_c [6.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4TiS4]
_chemical_formula_sum '[Li16 Ti4 S16]'
_cell_volume [696.1240]
_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 0.1778 0.5001 0.6957 1
Li Li1 4 0.0000 0.0000 0.5000 1
Li Li2 4 0.0872 0.7500 0.1313 1
Ti Ti3 4 0.0885 0.2500 0.1521 1
S S4 8 0.1568 0.0093 0.2826 1
S S5 4 0.0637 0.7500 0.7358 1
S S6 4 0.0825 0.2500 0.7863 1
] | 2.366 | 0.0 | 0.4929 | 0.0 |
MP | YErAl2O6 | data_[Y2Er2Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.4101]
_cell_length_b [5.1864]
_cell_length_c [5.3824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [YErAl2O6]
_chemical_formula_sum '[Y2 Er2 Al4 O12]'
_cell_volume [206.8583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.2633 0.5572 1
Er Er1 2 0.5000 0.2372 0.4401 1
Al Al2 4 0.2514 0.2504 0.9998 1
O O3 4 0.2064 0.4520 0.2975 1
O O4 4 0.2980 0.0480 0.7022 1
O O5 2 0.0000 0.1654 0.9775 1
O O6 2 0.5000 0.3402 0.0262 1
] | 5.664 | 0.02 | 0.7045 | 0.0264 |
MP | P4Se3 | data_[P64Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7289]
_cell_length_b [10.4485]
_cell_length_c [28.4465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P4Se3]
_chemical_formula_sum '[P64 Se48]'
_cell_volume [3783.3392]
_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
[
P P0 8 0.0028 0.6427 0.2554 1
P P1 8 0.0264 0.6425 0.8547 1
P P2 8 0.0404 0.1424 0.3700 1
P P3 8 0.2208 0.1425 0.9126 1
P P4 4 0.0216 0.7500 0.5177 1
P P5 4 0.0253 0.7500 0.7863 1
P P6 4 0.0427 0.7500 0.3214 1
P P7 4 0.0470 0.2500 0.9984 1
P P8 4 0.0901 0.2500 0.8773 1
P P9 4 0.1785 0.2500 0.3989 1
P P10 4 0.2276 0.2500 0.1672 1
P P11 4 0.2287 0.2500 0.6933 1
Se Se12 8 0.0566 0.5839 0.5669 1
Se Se13 8 0.1421 0.0841 0.1323 1
Se Se14 8 0.1581 0.0840 0.9838 1
Se Se15 8 0.1672 0.0839 0.7370 1
Se Se16 4 0.0442 0.7500 0.0705 1
Se Se17 4 0.1060 0.2500 0.6351 1
Se Se18 4 0.1438 0.2500 0.2379 1
Se Se19 4 0.1572 0.2500 0.4779 1
] | 2.179 | 0.013 | 0.4743 | 0.0188 |
MP | LiMgAlF6 | data_[Li3Mg3Al3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.4602]
_cell_length_b [8.4602]
_cell_length_c [4.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiMgAlF6]
_chemical_formula_sum '[Li3 Mg3 Al3 F18]'
_cell_volume [283.5837]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.6996 0.5000 1
Mg Mg1 3 0.0000 0.3576 0.0000 1
Al Al2 2 0.3333 0.6667 0.4943 1
Al Al3 1 0.0000 0.0000 0.0000 1
F F4 6 0.0959 0.2086 0.2178 1
F F5 6 0.1278 0.5719 0.2667 1
F F6 6 0.2190 0.4605 0.7195 1
] | 7.566 | 0.0 | 0.7782 | 0.0 |
MP | NaCa2ScZn2(SiO3)6 | data_[Na4Ca8Sc4Zn8Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9616]
_cell_length_b [27.2470]
_cell_length_c [5.3473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCa2ScZn2(SiO3)6]
_chemical_formula_sum '[Na4 Ca8 Sc4 Zn8 Si24 O72]'
_cell_volume [1393.4998]
_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 0.2320 0.7500 1
Ca Ca1 4 0.0000 0.0994 0.2500 1
Ca Ca2 4 0.0000 0.4331 0.2500 1
Sc Sc3 4 0.0000 0.2989 0.2500 1
Zn Zn4 4 0.0000 0.0320 0.7500 1
Zn Zn5 4 0.0000 0.3657 0.7500 1
Si Si6 8 0.2110 0.1362 0.7628 1
Si Si7 8 0.2129 0.8035 0.7627 1
Si Si8 8 0.2137 0.5307 0.2696 1
O O9 8 0.1167 0.0300 0.1444 1
O O10 8 0.1172 0.3051 0.6431 1
O O11 8 0.1178 0.3620 0.1511 1
O O12 8 0.1365 0.4179 0.6758 1
O O13 8 0.1395 0.0837 0.6775 1
O O14 8 0.1399 0.2493 0.1877 1
O O15 8 0.1499 0.1704 0.4910 1
O O16 8 0.1511 0.5059 0.5035 1
O O17 8 0.1520 0.1608 0.9981 1
] | 4.494 | 0.026 | 0.6465 | 0.0325 |
MP | Mg(AlH4)2 | data_[Mg1Al2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.2327]
_cell_length_b [5.2327]
_cell_length_c [6.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg(AlH4)2]
_chemical_formula_sum '[Mg1 Al2 H8]'
_cell_volume [143.2861]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.7058 1
H H2 6 0.1676 0.3351 0.8101 1
H H3 2 0.3333 0.6667 0.4404 1
] | 4.364 | 0.042 | 0.6392 | 0.0474 |
MP | LiAlCoO3 | data_[Li2Al2Co2O6]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2975]
_cell_length_b [5.4281]
_cell_length_c [5.4627]
_cell_angle_alpha [65.5137]
_cell_angle_beta [66.1567]
_cell_angle_gamma [66.0370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAlCoO3]
_chemical_formula_sum '[Li2 Al2 Co2 O6]'
_cell_volume [125.2638]
_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 0.0817 0.4232 0.2536 1
Al Al1 2 0.2467 0.9168 0.0812 1
Co Co2 2 0.4131 0.7413 0.5810 1
O O3 2 0.0772 0.7835 0.9222 1
O O4 2 0.2525 0.6108 0.3869 1
O O5 2 0.4296 0.0746 0.2183 1
] | 2.211 | 0.067 | 0.4775 | 0.0682 |
MP | SiB2H50C21N2 | data_[Si4B8H200C84N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.4476]
_cell_length_b [10.6415]
_cell_length_c [14.3657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SiB2H50C21N2]
_chemical_formula_sum '[Si4 B8 H200 C84 N8]'
_cell_volume [2973.0068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0117 0.7914 0.9016 1
B B1 4 0.0864 0.3634 0.4606 1
B B2 4 0.1589 0.5601 0.4435 1
H H3 4 0.0182 0.4166 0.9697 1
H H4 4 0.0201 0.9524 0.7638 1
H H5 4 0.0210 0.2554 0.0008 1
H H6 4 0.0228 0.7553 0.2477 1
H H7 4 0.0306 0.3606 0.7999 1
H H8 4 0.0350 0.8590 0.0639 1
H H9 4 0.0370 0.2004 0.8343 1
H H10 4 0.0376 0.3739 0.5130 1
H H11 4 0.0395 0.0607 0.5245 1
H H12 4 0.0430 0.9867 0.9850 1
H H13 4 0.0447 0.2234 0.2038 1
H H14 4 0.0478 0.6478 0.5391 1
H H15 4 0.0654 0.5733 0.9072 1
H H16 4 0.0678 0.8125 0.7439 1
H H17 4 0.0736 0.5128 0.3473 1
H H18 4 0.0761 0.0345 0.3133 1
H H19 4 0.0811 0.7884 0.4021 1
H H20 4 0.0952 0.3627 0.2079 1
H H21 4 0.0959 0.9231 0.8273 1
H H22 4 0.1017 0.6726 0.9931 1
H H23 4 0.1032 0.6413 0.2116 1
H H24 4 0.1040 0.2532 0.6103 1
H H25 4 0.1070 0.4778 0.6675 1
H H26 4 0.1212 0.7826 0.5605 1
H H27 4 0.1244 0.6916 0.8742 1
H H28 4 0.1307 0.2208 0.1638 1
H H29 4 0.1451 0.0520 0.3929 1
H H30 4 0.1589 0.9343 0.5554 1
H H31 4 0.1613 0.0419 0.2716 1
H H32 4 0.1674 0.7231 0.2749 1
H H33 4 0.1680 0.1546 0.9200 1
H H34 4 0.1730 0.1930 0.5416 1
H H35 4 0.1784 0.5623 0.2468 1
H H36 4 0.1796 0.5758 0.6482 1
H H37 4 0.1844 0.8220 0.4062 1
H H38 4 0.1857 0.2277 0.6610 1
H H39 4 0.1869 0.4418 0.7214 1
H H40 4 0.1873 0.3546 0.9110 1
H H41 4 0.1903 0.3473 0.0346 1
H H42 4 0.1997 0.3763 0.3177 1
H H43 4 0.1999 0.8133 0.6190 1
H H44 4 0.2102 0.0116 0.8942 1
H H45 4 0.2130 0.9775 0.0553 1
H H46 4 0.2177 0.8464 0.1306 1
H H47 4 0.2184 0.2491 0.3933 1
H H48 4 0.2225 0.8241 0.0086 1
H H49 4 0.2279 0.2305 0.2713 1
H H50 4 0.2287 0.1477 0.8282 1
H H51 4 0.2312 0.4720 0.9746 1
H H52 4 0.2430 0.6275 0.5378 1
C C53 4 0.0007 0.2744 0.8135 1
C C54 4 0.0113 0.9047 0.0032 1
C C55 4 0.0136 0.6677 0.4801 1
C C56 4 0.0496 0.8778 0.7978 1
C C57 4 0.0523 0.7005 0.3904 1
C C58 4 0.0816 0.6702 0.9216 1
C C59 4 0.0964 0.2603 0.2172 1
C C60 4 0.1051 0.5973 0.3616 1
C C61 4 0.1223 0.2248 0.3152 1
C C62 4 0.1260 0.0802 0.3242 1
C C63 4 0.1404 0.6325 0.2689 1
C C64 4 0.1595 0.2593 0.5974 1
C C65 4 0.1630 0.4781 0.6575 1
C C66 4 0.1702 0.8330 0.5552 1
C C67 4 0.1831 0.3943 0.5744 1
C C68 4 0.1961 0.2742 0.3256 1
C C69 4 0.2126 0.7946 0.4698 1
C C70 4 0.2176 0.1138 0.8989 1
C C71 4 0.2203 0.3707 0.9718 1
C C72 4 0.2241 0.6501 0.4674 1
C C73 4 0.2380 0.8866 0.0657 1
N N74 4 0.0739 0.2758 0.3876 1
N N75 4 0.1484 0.4406 0.4862 1
] | 4.372 | 0.1 | 0.6397 | 0.0929 |
MP | Zr3BiF15 | data_[Zr12Bi4F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6859]
_cell_length_b [12.7264]
_cell_length_c [8.2808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr3BiF15]
_chemical_formula_sum '[Zr12 Bi4 F60]'
_cell_volume [1082.5180]
_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
[
Zr Zr0 8 0.2103 0.4665 0.3231 1
Zr Zr1 4 0.0000 0.2477 0.7500 1
Bi Bi2 4 0.0000 0.1773 0.2500 1
F F3 8 0.0282 0.2569 0.0016 1
F F4 8 0.1289 0.0605 0.1477 1
F F5 8 0.1384 0.3663 0.7749 1
F F6 8 0.1394 0.1347 0.7793 1
F F7 8 0.1528 0.1021 0.4764 1
F F8 8 0.1562 0.3110 0.3152 1
F F9 8 0.1680 0.4823 0.0533 1
F F10 4 0.0000 0.4663 0.2500 1
] | 5.249 | 0.003 | 0.6853 | 0.0058 |
MP | SnH7Cl3O4 | data_[Sn4H28Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9545]
_cell_length_b [6.5358]
_cell_length_c [15.6736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH7Cl3O4]
_chemical_formula_sum '[Sn4 H28 Cl12 O16]'
_cell_volume [830.3280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.3267 0.5328 0.4969 1
H H1 4 0.0210 0.1211 0.6286 1
H H2 4 0.1889 0.5496 0.2828 1
H H3 4 0.2020 0.1042 0.6632 1
H H4 4 0.2228 0.0985 0.2590 1
H H5 4 0.2553 0.7189 0.8314 1
H H6 4 0.3912 0.5025 0.7986 1
H H7 4 0.4017 0.2062 0.4147 1
Cl Cl8 4 0.0783 0.1573 0.9236 1
Cl Cl9 4 0.2388 0.6499 0.0302 1
Cl Cl10 4 0.4568 0.1027 0.1730 1
O O11 4 0.1370 0.1283 0.6907 1
O O12 4 0.2104 0.6494 0.3386 1
O O13 4 0.3132 0.0162 0.3171 1
O O14 4 0.4555 0.1809 0.9675 1
] | 3.206 | 0.005 | 0.5641 | 0.0088 |
MP | Ta3O7F | data_[Ta6O14F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5058]
_cell_length_b [10.8136]
_cell_length_c [3.8869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ta3O7F]
_chemical_formula_sum '[Ta6 O14 F2]'
_cell_volume [273.4437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.3013 0.0000 1
Ta Ta1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1921 0.1460 0.0000 1
O O3 4 0.0000 0.3110 0.5000 1
O O4 2 0.0000 0.0000 0.5000 1
F F5 2 0.0000 0.5000 0.0000 1
] | 2.224 | 0.0 | 0.4789 | 0.0 |
MP | AlTlCl4 | data_[Al4Tl4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0963]
_cell_length_b [7.2116]
_cell_length_c [9.4778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlTlCl4]
_chemical_formula_sum '[Al4 Tl4 Cl16]'
_cell_volume [758.4355]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0655 0.7500 0.8127 1
Tl Tl1 4 0.1860 0.7500 0.3157 1
Cl Cl2 8 0.0753 0.5065 0.6789 1
Cl Cl3 4 0.1023 0.2500 0.0747 1
Cl Cl4 4 0.2186 0.7500 0.9524 1
] | 4.734 | 0.0 | 0.6595 | 0.0 |
MP | Rb3Al2(PO4)3 | data_[Rb12Al8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [17.3746]
_cell_length_b [8.7782]
_cell_length_c [8.9567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb3Al2(PO4)3]
_chemical_formula_sum '[Rb12 Al8 P12 O48]'
_cell_volume [1366.0537]
_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 0.1147 0.0471 0.5265 1
Rb Rb1 4 0.0000 0.3574 0.8218 1
Al Al2 8 0.1674 0.3468 0.1810 1
P P3 8 0.2048 0.3291 0.8409 1
P P4 4 0.0000 0.2342 0.2470 1
O O5 8 0.0709 0.2962 0.1503 1
O O6 8 0.1522 0.1960 0.8119 1
O O7 8 0.1716 0.4772 0.7706 1
O O8 8 0.2114 0.1953 0.2798 1
O O9 8 0.2165 0.3643 0.0103 1
O O10 4 0.0000 0.0606 0.2437 1
O O11 4 0.0000 0.3049 0.4021 1
] | 4.418 | 0.0 | 0.6423 | 0.0 |
MP | Eu3(AlAs2)2 | data_[Eu12Al8As16]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3280]
_cell_length_b [10.3859]
_cell_length_c [6.7697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Eu3(AlAs2)2]
_chemical_formula_sum '[Eu12 Al8 As16]'
_cell_volume [937.0573]
_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 8 0.1216 0.1277 0.9655 1
Eu Eu1 4 0.0000 0.4016 0.2500 1
Al Al2 8 0.2050 0.3758 0.5830 1
As As3 8 0.1131 0.1736 0.4740 1
As As4 8 0.1569 0.4144 0.9316 1
] | 0.006 | 0.0 | 0.007 | 0.0 |
MP | Ca5(GaAs3)2 | data_[Ca10Ga4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.4440]
_cell_length_b [13.2866]
_cell_length_c [4.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca5(GaAs3)2]
_chemical_formula_sum '[Ca10 Ga4 As12]'
_cell_volume [634.7524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0891 0.7516 0.5000 1
Ca Ca1 4 0.1751 0.0140 0.5000 1
Ca Ca2 2 0.0000 0.5000 0.5000 1
Ga Ga3 4 0.1721 0.2125 0.0000 1
As As4 4 0.0195 0.9064 0.0000 1
As As5 4 0.1553 0.5972 0.0000 1
As As6 4 0.1606 0.3196 0.5000 1
] | 0.089 | 0.0 | 0.0589 | 0.0 |
MP | KZnAs3F18 | data_[K4Zn4As12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Pnma]
_cell_length_a [10.6705]
_cell_length_b [14.3083]
_cell_length_c [9.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KZnAs3F18]
_chemical_formula_sum '[K4 Zn4 As12 F72]'
_cell_volume [1484.5186]
_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 0.0773 0.2500 0.4752 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
As As2 8 0.2036 0.5492 0.6944 1
As As3 4 0.0228 0.7500 0.1067 1
F F4 8 0.0247 0.6221 0.1066 1
F F5 8 0.0787 0.5547 0.8242 1
F F6 8 0.1218 0.6329 0.5975 1
F F7 8 0.1238 0.0399 0.6070 1
F F8 8 0.1723 0.0480 0.0649 1
F F9 8 0.2161 0.5333 0.2916 1
F F10 8 0.2179 0.1400 0.2808 1
F F11 4 0.0186 0.2500 0.0667 1
F F12 4 0.0664 0.7500 0.2810 1
F F13 4 0.1340 0.2500 0.8438 1
F F14 4 0.1827 0.7500 0.0613 1
] | 4.317 | 0.0 | 0.6366 | 0.0 |
MP | NaTbTi2O6 | data_[Na2Tb2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6494]
_cell_length_b [5.5427]
_cell_length_c [5.3468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaTbTi2O6]
_chemical_formula_sum '[Na2 Tb2 Ti4 O12]'
_cell_volume [226.6943]
_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 0.2179 0.9952 1
Tb Tb1 2 0.0000 0.6810 0.5163 1
Ti Ti2 4 0.2475 0.2360 0.5119 1
O O3 4 0.1993 0.9464 0.6927 1
O O4 4 0.2108 0.4637 0.7786 1
O O5 2 0.0000 0.2721 0.4248 1
O O6 2 0.0000 0.7743 0.0974 1
] | 2.307 | 0.01 | 0.4872 | 0.0152 |
MP | Nb3Zn2Bi3O14 | data_[Nb12Zn8Bi12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [10.6682]
_cell_length_b [10.6682]
_cell_length_c [10.6682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Nb3Zn2Bi3O14]
_chemical_formula_sum '[Nb12 Zn8 Bi12 O56]'
_cell_volume [1214.1483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 12 0.1244 0.1250 0.8744 1
Zn Zn1 4 0.1250 0.3750 0.6250 1
Zn Zn2 4 0.1250 0.6250 0.8750 1
Bi Bi3 12 0.0957 0.8750 0.6543 1
O O4 24 0.0004 0.6900 0.5007 1
O O5 24 0.0042 0.2981 0.4895 1
O O6 8 0.0209 0.5209 0.9791 1
] | 2.616 | 0.041 | 0.5161 | 0.0465 |
MP | WBr4O | data_[W2Br8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.0507]
_cell_length_b [10.0507]
_cell_length_c [3.8441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [WBr4O]
_chemical_formula_sum '[W2 Br8 O2]'
_cell_volume [388.3195]
_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
[
W W0 2 0.0000 0.0000 0.0000 1
Br Br1 8 0.0609 0.7589 0.0000 1
O O2 2 0.0000 0.0000 0.5000 1
] | 1.458 | 0.149 | 0.3878 | 0.1255 |
MP | HgC6(N4Cl)3 | data_[Hg2C12N24Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.8238]
_cell_length_b [7.1762]
_cell_length_c [12.4246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HgC6(N4Cl)3]
_chemical_formula_sum '[Hg2 C12 N24 Cl6]'
_cell_volume [862.8651]
_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
[
Hg Hg0 2 0.0077 0.7371 0.7546 1
C C1 2 0.3763 0.3286 0.5778 1
C C2 2 0.3768 0.3150 0.7620 1
C C3 2 0.3924 0.8216 0.7086 1
C C4 2 0.3946 0.8139 0.8933 1
C C5 2 0.4078 0.3851 0.1723 1
C C6 2 0.4229 0.8780 0.3022 1
N N7 2 0.2699 0.4191 0.1548 1
N N8 2 0.2852 0.9104 0.2825 1
N N9 2 0.3032 0.2928 0.6594 1
N N10 2 0.3057 0.3214 0.4740 1
N N11 2 0.3092 0.2829 0.8465 1
N N12 2 0.3220 0.7815 0.7914 1
N N13 2 0.3224 0.8019 0.6053 1
N N14 2 0.3252 0.7919 0.9778 1
N N15 2 0.4698 0.3638 0.0833 1
N N16 2 0.4730 0.3769 0.2783 1
N N17 2 0.4865 0.8670 0.4086 1
N N18 2 0.4872 0.8626 0.2134 1
Cl Cl19 2 0.0077 0.0636 0.7138 1
Cl Cl20 2 0.0094 0.5631 0.5837 1
Cl Cl21 2 0.0127 0.5621 0.9171 1
] | 0.028 | 0.951 | 0.0239 | 0.4411 |
MP | CrF4 | data_[Cr16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1492]
_cell_length_b [10.1095]
_cell_length_c [7.3695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrF4]
_chemical_formula_sum '[Cr16 F64]'
_cell_volume [1101.1409]
_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
[
Cr Cr0 8 0.0022 0.2549 0.4979 1
Cr Cr1 8 0.1840 0.0017 0.6054 1
F F2 8 0.0684 0.3866 0.0913 1
F F3 8 0.0685 0.0934 0.5963 1
F F4 8 0.1015 0.1420 0.9994 1
F F5 8 0.1063 0.3326 0.5124 1
F F6 8 0.1782 0.0607 0.3518 1
F F7 8 0.2239 0.3991 0.8970 1
F F8 8 0.2407 0.1457 0.6932 1
F F9 4 0.0000 0.1884 0.2500 1
F F10 4 0.0000 0.3082 0.7500 1
] | 1.571 | 0.0 | 0.4032 | 0.0 |
MP | Ti3C70Cl13 | data_[Ti6C140Cl26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3669]
_cell_length_b [14.0148]
_cell_length_c [16.9045]
_cell_angle_alpha [86.1630]
_cell_angle_beta [89.1362]
_cell_angle_gamma [79.5394]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3C70Cl13]
_chemical_formula_sum '[Ti6 C140 Cl26]'
_cell_volume [2409.8191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0718 0.7709 0.1313 1
Ti Ti1 2 0.0737 0.7846 0.3631 1
Ti Ti2 2 0.1887 0.3431 0.7369 1
C C3 2 0.0786 0.2616 0.2230 1
C C4 2 0.0967 0.3146 0.2898 1
C C5 2 0.0996 0.2990 0.1429 1
C C6 2 0.1152 0.1573 0.2257 1
C C7 2 0.1265 0.2589 0.3628 1
C C8 2 0.1472 0.3856 0.1304 1
C C9 2 0.1473 0.4056 0.2764 1
C C10 2 0.1486 0.2177 0.0955 1
C C11 2 0.1592 0.1302 0.1474 1
C C12 2 0.1632 0.1548 0.3654 1
C C13 2 0.1710 0.1035 0.2951 1
C C14 2 0.1755 0.4369 0.1976 1
C C15 2 0.1964 0.2936 0.4253 1
C C16 2 0.2093 0.8552 0.7183 1
C C17 2 0.2203 0.8028 0.7937 1
C C18 2 0.2229 0.4350 0.3372 1
C C19 2 0.2250 0.8059 0.6453 1
C C20 2 0.2435 0.3808 0.4123 1
C C21 2 0.2445 0.2260 0.0375 1
C C22 2 0.2453 0.3947 0.0698 1
C C23 2 0.2556 0.1246 0.4295 1
C C24 2 0.2556 0.8528 0.8583 1
C C25 2 0.2581 0.6964 0.7965 1
C C26 2 0.2582 0.9446 0.7052 1
C C27 2 0.2608 0.7045 0.6483 1
C C28 2 0.2644 0.0536 0.1393 1
C C29 2 0.2757 0.2111 0.4671 1
C C30 2 0.2816 0.6502 0.7235 1
C C31 2 0.2817 0.0238 0.2861 1
C C32 2 0.2828 0.8649 0.5865 1
C C33 2 0.2916 0.4776 0.1791 1
C C34 2 0.2935 0.3165 0.0241 1
C C35 2 0.3042 0.9511 0.6241 1
C C36 2 0.3042 0.9425 0.8452 1
C C37 2 0.3186 0.9842 0.7672 1
C C38 2 0.3201 0.8006 0.9279 1
C C39 2 0.3282 0.6477 0.8633 1
C C40 2 0.3286 0.0024 0.2090 1
C C41 2 0.3349 0.4513 0.1010 1
C C42 2 0.3387 0.4765 0.3187 1
C C43 2 0.3535 0.1465 0.0288 1
C C44 2 0.3552 0.6579 0.5915 1
C C45 2 0.3556 0.6996 0.9305 1
C C46 2 0.3588 0.0477 0.4212 1
C C47 2 0.3630 0.0618 0.0789 1
C C48 2 0.3724 0.3890 0.4420 1
C C49 2 0.3759 0.8205 0.5325 1
C C50 2 0.3762 0.0015 0.3485 1
C C51 2 0.3818 0.4886 0.2391 1
C C52 2 0.3899 0.5705 0.7146 1
C C53 2 0.3991 0.9454 0.9063 1
C C54 2 0.4012 0.2178 0.4946 1
C C55 2 0.4084 0.8582 0.9585 1
C C56 2 0.4114 0.7145 0.5349 1
C C57 2 0.4146 0.9915 0.6062 1
C C58 2 0.4306 0.4483 0.3830 1
C C59 2 0.4332 0.2925 0.0069 1
C C60 2 0.4351 0.5750 0.6335 1
C C61 2 0.4367 0.0249 0.7482 1
C C62 2 0.4369 0.5684 0.8543 1
C C63 2 0.4494 0.3095 0.4822 1
C C64 2 0.4679 0.9784 0.1921 1
C C65 2 0.4693 0.4285 0.0845 1
C C66 2 0.4702 0.1873 0.0099 1
C C67 2 0.4771 0.5356 0.7782 1
C C68 2 0.4807 0.6523 0.9637 1
C C69 2 0.4846 0.0226 0.6683 1
C C70 2 0.4886 0.0154 0.1120 1
C C71 2 0.4909 0.8598 0.5137 1
C C72 2 0.4916 0.0411 0.4620 1
Cl Cl73 2 0.0361 0.8918 0.0397 1
Cl Cl74 2 0.0368 0.9154 0.4328 1
Cl Cl75 2 0.0453 0.8899 0.2372 1
Cl Cl76 2 0.0649 0.6580 0.2589 1
Cl Cl77 2 0.0693 0.6468 0.0557 1
Cl Cl78 2 0.0810 0.6663 0.4592 1
Cl Cl79 2 0.1544 0.4486 0.6306 1
Cl Cl80 2 0.1605 0.4547 0.8268 1
Cl Cl81 2 0.1678 0.2086 0.6506 1
Cl Cl82 2 0.1717 0.2170 0.8455 1
Cl Cl83 2 0.2892 0.7502 0.1428 1
Cl Cl84 2 0.2906 0.7649 0.3474 1
Cl Cl85 2 0.4045 0.3022 0.7352 1
] | 0.628 | 0.289 | 0.2375 | 0.2033 |
MP | P3H22C3N9O11 | data_[P12H88C12N36O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8369]
_cell_length_b [15.2598]
_cell_length_c [15.2865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P3H22C3N9O11]
_chemical_formula_sum '[P12 H88 C12 N36 O44]'
_cell_volume [2013.6882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0424 0.6308 0.6615 1
P P1 4 0.1219 0.5440 0.8607 1
P P2 4 0.1878 0.1140 0.8014 1
H H3 4 0.0564 0.5980 0.1475 1
H H4 4 0.0728 0.5746 0.4794 1
H H5 4 0.0861 0.7245 0.5240 1
H H6 4 0.1487 0.6863 0.1760 1
H H7 4 0.1616 0.5382 0.4201 1
H H8 4 0.1659 0.7003 0.9829 1
H H9 4 0.2179 0.1156 0.5199 1
H H10 4 0.2210 0.0818 0.0841 1
H H11 4 0.2346 0.1212 0.3438 1
H H12 4 0.2363 0.1575 0.6350 1
H H13 4 0.2647 0.6429 0.3673 1
H H14 4 0.2686 0.7473 0.8985 1
H H15 4 0.2979 0.2078 0.3254 1
H H16 4 0.2986 0.0988 0.2228 1
H H17 4 0.3126 0.5778 0.1696 1
H H18 4 0.3612 0.6889 0.7079 1
H H19 4 0.3841 0.6446 0.8581 1
H H20 4 0.3986 0.0529 0.0426 1
H H21 4 0.4095 0.5326 0.3503 1
H H22 4 0.4360 0.1328 0.5143 1
H H23 4 0.4407 0.5784 0.1368 1
H H24 4 0.4764 0.1817 0.7940 1
C C25 4 0.1746 0.6708 0.4492 1
C C26 4 0.4336 0.1562 0.6473 1
C C27 4 0.4584 0.0683 0.1987 1
N N28 4 0.1353 0.5882 0.4510 1
N N29 4 0.1383 0.7365 0.4880 1
N N30 4 0.2569 0.6888 0.4119 1
N N31 4 0.2803 0.1494 0.5925 1
N N32 4 0.3141 0.0794 0.1656 1
N N33 4 0.4227 0.5662 0.1936 1
N N34 4 0.4767 0.6807 0.7470 1
N N35 4 0.4868 0.0577 0.1249 1
N N36 4 0.4987 0.1402 0.5974 1
O O37 4 0.0281 0.0941 0.9503 1
O O38 4 0.0471 0.0793 0.6790 1
O O39 4 0.0920 0.1712 0.8329 1
O O40 4 0.1048 0.5490 0.7469 1
O O41 4 0.1324 0.0522 0.3867 1
O O42 4 0.1514 0.6232 0.1630 1
O O43 4 0.1689 0.6982 0.7071 1
O O44 4 0.2425 0.6071 0.9437 1
O O45 4 0.2649 0.0370 0.8779 1
O O46 4 0.2802 0.1774 0.7874 1
O O47 4 0.3191 0.1446 0.3436 1
] | 5.138 | 0.027 | 0.68 | 0.0335 |
MP | Ca2GaAg | data_[Ca4Ga2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8968]
_cell_length_b [12.6279]
_cell_length_c [17.8542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2GaAg]
_chemical_formula_sum '[Ca4 Ga2 Ag2]'
_cell_volume [2682.2702]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2477 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.006 | 1.628 | 0.007 | 0.5924 |
MP | Ho3Fe5O12 | data_[Ho24Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4902]
_cell_length_b [12.4902]
_cell_length_c [12.4902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ho3Fe5O12]
_chemical_formula_sum '[Ho24 Fe40 O96]'
_cell_volume [1948.5508]
_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
[
Ho Ho0 24 0.0000 0.2500 0.1250 1
Fe Fe1 24 0.0000 0.2500 0.3750 1
Fe Fe2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0257 0.0583 0.6513 1
] | 1.897 | 0.029 | 0.4435 | 0.0354 |
MP | Li4V2Cr3Fe3O16 | data_[Li8V4Cr6Fe6O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2989]
_cell_length_b [5.9424]
_cell_length_c [9.4497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V2Cr3Fe3O16]
_chemical_formula_sum '[Li8 V4 Cr6 Fe6 O32]'
_cell_volume [578.2767]
_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 0.0004 0.0000 0.5073 1
Li Li1 2 0.0008 0.0000 0.0087 1
Li Li2 2 0.1663 0.5000 0.6025 1
Li Li3 2 0.3321 0.0000 0.0998 1
V V4 2 0.1690 0.5000 0.0036 1
V V5 2 0.3338 0.0000 0.5057 1
Cr Cr6 4 0.4137 0.2422 0.7858 1
Cr Cr7 2 0.3273 0.5000 0.2868 1
Fe Fe8 4 0.0848 0.2615 0.2811 1
Fe Fe9 2 0.1727 0.0000 0.7795 1
O O10 4 0.0871 0.2643 0.9107 1
O O11 4 0.2403 0.2857 0.1532 1
O O12 4 0.2629 0.2198 0.6526 1
O O13 4 0.4117 0.2386 0.4098 1
O O14 2 0.0004 0.0000 0.1985 1
O O15 2 0.0007 0.0000 0.6962 1
O O16 2 0.0199 0.5000 0.1487 1
O O17 2 0.1646 0.5000 0.3956 1
O O18 2 0.1763 0.0000 0.4137 1
O O19 2 0.3267 0.5000 0.9070 1
O O20 2 0.3307 0.0000 0.8944 1
O O21 2 0.4768 0.0000 0.6576 1
] | 1.183 | 0.082 | 0.3463 | 0.0798 |
MP | Ba3Cd(SnS4)2 | data_[Ba24Cd8Sn16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [14.9471]
_cell_length_b [14.9471]
_cell_length_c [14.9844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba3Cd(SnS4)2]
_chemical_formula_sum '[Ba24 Cd8 Sn16 S64]'
_cell_volume [3347.7293]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.1444 1
Ba Ba1 8 0.0185 0.7500 0.6250 1
Ba Ba2 8 0.2335 0.2500 0.1250 1
Cd Cd3 8 0.1248 0.7500 0.1250 1
Sn Sn4 16 0.0186 0.2760 0.8960 1
S S5 16 0.0651 0.6653 0.2632 1
S S6 16 0.0866 0.6446 0.8071 1
S S7 16 0.1095 0.1828 0.7935 1
S S8 16 0.1141 0.1373 0.2596 1
] | 2.079 | 0.004 | 0.4637 | 0.0073 |
MP | BaCdPF | data_[Ba2Cd2P2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3967]
_cell_length_b [4.3967]
_cell_length_c [9.5929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaCdPF]
_chemical_formula_sum '[Ba2 Cd2 P2 F2]'
_cell_volume [185.4424]
_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 0.8403 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
P P2 2 0.0000 0.5000 0.3298 1
F F3 2 0.0000 0.0000 0.0000 1
] | 1.149 | 0.009 | 0.3407 | 0.014 |
MP | Ca2Al3Si3HO13 | data_[Ca8Al12Si12H4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.3735]
_cell_length_b [5.6063]
_cell_length_c [10.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Al3Si3HO13]
_chemical_formula_sum '[Ca8 Al12 Si12 H4 O52]'
_cell_volume [928.8517]
_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 0.0491 0.7500 0.6161 1
Ca Ca1 4 0.1330 0.7500 0.9357 1
Al Al2 8 0.2493 0.5033 0.1892 1
Al Al3 4 0.1062 0.7500 0.3005 1
Si Si4 4 0.0816 0.2500 0.1069 1
Si Si5 4 0.0892 0.2500 0.7820 1
Si Si6 4 0.1603 0.2500 0.4349 1
H H7 4 0.2313 0.7500 0.4758 1
O O8 8 0.1016 0.0123 0.4300 1
O O9 8 0.1301 0.5026 0.1469 1
O O10 8 0.1410 0.0090 0.7434 1
O O11 4 0.0031 0.2500 0.7060 1
O O12 4 0.0091 0.7500 0.8364 1
O O13 4 0.0804 0.2500 0.9439 1
O O14 4 0.2189 0.7500 0.3010 1
O O15 4 0.2282 0.2500 0.3115 1
O O16 4 0.2286 0.2500 0.5594 1
O O17 4 0.2337 0.7500 0.5740 1
] | 5.256 | 0.018 | 0.6857 | 0.0243 |
MP | Co5Se4(ClO6)2 | data_[Co5Se4Cl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [P-1]
_cell_length_a [6.5789]
_cell_length_b [7.8742]
_cell_length_c [8.0098]
_cell_angle_alpha [65.7591]
_cell_angle_beta [72.5319]
_cell_angle_gamma [81.0676]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co5Se4(ClO6)2]
_chemical_formula_sum '[Co5 Se4 Cl2 O12]'
_cell_volume [360.6605]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.1122 0.6971 0.4359 1
Co Co1 2 0.3197 0.8730 0.6567 1
Co Co2 1 0.0000 0.0000 0.0000 1
Se Se3 2 0.2126 0.1614 0.2220 1
Se Se4 2 0.3479 0.3083 0.6756 1
Cl Cl5 2 0.1766 0.6889 0.0058 1
O O6 2 0.0363 0.8029 0.6385 1
O O7 2 0.1661 0.9537 0.2105 1
O O8 2 0.1677 0.4140 0.5363 1
O O9 2 0.2621 0.0817 0.7761 1
O O10 2 0.3600 0.0978 0.3857 1
O O11 2 0.4164 0.6989 0.4929 1
] | 2.556 | 0.001 | 0.5107 | 0.0024 |
MP | La2Se3 | data_[La32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.1071]
_cell_length_b [9.1071]
_cell_length_c [27.2275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2Se3]
_chemical_formula_sum '[La32 Se48]'
_cell_volume [2258.2171]
_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
[
La La0 16 0.1365 0.2427 0.7894 1
La La1 8 0.0000 0.0000 0.3336 1
La La2 8 0.1201 0.2500 0.1250 1
Se Se3 16 0.0725 0.1744 0.5671 1
Se Se4 16 0.0735 0.1804 0.8960 1
Se Se5 16 0.0805 0.1698 0.2338 1
] | 1.58 | 0.0 | 0.4044 | 0.0 |
MP | CeSe2 | data_[Ce4Se8]
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 [P6_3/mmc]
_cell_length_a [4.1861]
_cell_length_b [4.1861]
_cell_length_c [25.6920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [389.8881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Ce Ce1 2 0.0000 0.0000 0.2500 1
Se Se2 4 0.3333 0.6667 0.4408 1
Se Se3 4 0.3333 0.6667 0.8142 1
] | 0.292 | 0.192 | 0.142 | 0.1514 |
MP | Na3Sr3AlP4 | data_[Na6Sr6Al2P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.4370]
_cell_length_b [9.4370]
_cell_length_c [7.3984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na3Sr3AlP4]
_chemical_formula_sum '[Na6 Sr6 Al2 P8]'
_cell_volume [570.6065]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.1359 0.2719 0.1705 1
Sr Sr1 6 0.0482 0.5241 0.4989 1
Al Al2 2 0.3333 0.6667 0.8740 1
P P3 6 0.1918 0.3837 0.7790 1
P P4 2 0.3333 0.6667 0.2100 1
] | 1.123 | 0.0 | 0.3364 | 0.0 |
MP | V4CrCuO12 | data_[V8Cr2Cu2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0334]
_cell_length_b [8.9932]
_cell_length_c [5.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4CrCuO12]
_chemical_formula_sum '[V8 Cr2 Cu2 O24]'
_cell_volume [500.6502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1991 0.4103 0.4868 1
V V1 4 0.2080 0.5919 0.0027 1
Cr Cr2 2 0.0000 0.0812 0.5000 1
Cu Cu3 2 0.0000 0.9066 0.0000 1
O O4 4 0.1082 0.0751 0.8621 1
O O5 4 0.1193 0.9183 0.4243 1
O O6 4 0.1310 0.4941 0.1962 1
O O7 4 0.1381 0.2319 0.4691 1
O O8 4 0.1480 0.5159 0.6998 1
O O9 4 0.1543 0.7686 0.9899 1
] | 0.642 | 0.04 | 0.2409 | 0.0456 |
MP | HoCrO3 | data_[Ho4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5975]
_cell_length_b [7.6430]
_cell_length_c [5.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoCrO3]
_chemical_formula_sum '[Ho4 Cr4 O12]'
_cell_volume [226.3019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0685 0.2500 0.9806 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1954 0.5589 0.1908 1
O O3 4 0.0424 0.7500 0.6152 1
] | 2.496 | 0.0 | 0.5052 | 0.0 |
MP | Li2V3O6 | data_[Li8V12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0520]
_cell_length_b [8.9158]
_cell_length_c [5.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V3O6]
_chemical_formula_sum '[Li8 V12 O24]'
_cell_volume [456.4162]
_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 0.2473 0.4228 0.7442 1
Li Li1 4 0.2484 0.0790 0.7489 1
V V2 2 0.0000 0.0835 0.0000 1
V V3 2 0.0000 0.2520 0.5000 1
V V4 2 0.0000 0.4176 0.0000 1
V V5 2 0.0000 0.5888 0.5000 1
V V6 2 0.0000 0.7512 0.0000 1
V V7 2 0.0000 0.9107 0.5000 1
O O8 4 0.1052 0.2502 0.8456 1
O O9 4 0.1057 0.0752 0.3923 1
O O10 4 0.1078 0.9254 0.8705 1
O O11 4 0.1082 0.4189 0.3793 1
O O12 4 0.1087 0.5815 0.8728 1
O O13 4 0.1101 0.7561 0.3637 1
] | 0.96 | 0.056 | 0.3075 | 0.0594 |
MP | Zn2Cr3GaSe8 | data_[Zn6Cr9Ga3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5324]
_cell_length_b [7.5324]
_cell_length_c [18.4885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zn2Cr3GaSe8]
_chemical_formula_sum '[Zn6 Cr9 Ga3 Se24]'
_cell_volume [908.4518]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.0000 0.0000 0.1245 1
Cr Cr1 9 0.0000 0.5000 0.0000 1
Ga Ga2 3 -0.0000 -0.0000 0.5000 1
Se Se3 18 0.0242 0.5121 0.2555 1
Se Se4 6 0.0000 0.0000 0.2605 1
] | 0.451 | 0.033 | 0.1915 | 0.0392 |
MP | Na2H2CO4 | data_[Na8H8C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.7771]
_cell_length_b [5.2819]
_cell_length_c [6.4891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na2H2CO4]
_chemical_formula_sum '[Na8 H8 C4 O16]'
_cell_volume [369.3829]
_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 0.0012 0.6219 0.0644 1
Na Na1 4 0.1932 0.1395 0.9998 1
H H2 4 0.0663 0.8374 0.6479 1
H H3 4 0.0906 0.8998 0.4178 1
C C4 4 0.2451 0.6020 0.2855 1
O O5 4 0.0291 0.9317 0.5322 1
O O6 4 0.1375 0.5470 0.7988 1
O O7 4 0.1625 0.4246 0.2969 1
O O8 4 0.2112 0.8378 0.2606 1
] | 4.169 | 0.002 | 0.6279 | 0.0042 |
MP | YZn2Pd | data_[Y2Zn4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9723]
_cell_length_b [11.7422]
_cell_length_c [16.7685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YZn2Pd]
_chemical_formula_sum '[Y2 Zn4 Pd2]'
_cell_volume [2160.4193]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2197 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.102 | 2.279 | 0.0654 | 0.6987 |
MP | SiI3 | data_[Si8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.7255]
_cell_length_b [13.2849]
_cell_length_c [8.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiI3]
_chemical_formula_sum '[Si8 I24]'
_cell_volume [1663.4096]
_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
[
Si Si0 4 0.1038 0.2500 0.7806 1
Si Si1 4 0.1466 0.2500 0.0493 1
I I2 8 0.0135 0.0976 0.7300 1
I I3 8 0.2370 0.0980 0.1033 1
I I4 4 0.0069 0.2500 0.2089 1
I I5 4 0.2418 0.2500 0.6179 1
] | 2.874 | 0.0 | 0.5381 | 0.0 |
MP | Na3VS3O | data_[Na12V4S12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9857]
_cell_length_b [9.7495]
_cell_length_c [12.0124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3VS3O]
_chemical_formula_sum '[Na12 V4 S12 O4]'
_cell_volume [701.0082]
_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 0.2497 0.5446 0.6299 1
Na Na1 4 0.2389 0.7500 0.3683 1
V V2 4 0.1570 0.7500 0.9531 1
S S3 8 0.2283 0.0607 0.3736 1
S S4 4 0.2457 0.2500 0.6307 1
O O5 4 0.1266 0.2500 0.0515 1
] | 1.765 | 0.111 | 0.4279 | 0.1005 |
MP | SnH8C2I3N | data_[Sn4H32C8I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.0315]
_cell_length_b [9.1651]
_cell_length_c [8.5617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SnH8C2I3N]
_chemical_formula_sum '[Sn4 H32 C8 I12 N4]'
_cell_volume [1179.5065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0006 0.4957 0.5037 1
H H1 4 0.0934 0.8881 0.3708 1
H H2 4 0.1033 0.1012 0.0844 1
H H3 4 0.1307 0.1488 0.3342 1
H H4 4 0.1432 0.9186 0.1119 1
H H5 4 0.1610 0.9690 0.5224 1
H H6 4 0.2105 0.8556 0.3732 1
H H7 4 0.2191 0.0614 0.0630 1
H H8 4 0.2365 0.1058 0.3150 1
C C9 4 0.1582 0.9350 0.3998 1
C C10 4 0.1585 0.0346 0.1273 1
I I11 4 0.0874 0.2640 0.6936 1
I I12 4 0.0943 0.7255 0.7967 1
I I13 4 0.1595 0.4869 0.2438 1
N N14 4 0.1723 0.0656 0.2984 1
] | 2.842 | 0.056 | 0.5354 | 0.0594 |
MP | Sm2SnS5 | data_[Sm4Sn2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.8491]
_cell_length_b [11.4818]
_cell_length_c [3.8836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sm2SnS5]
_chemical_formula_sum '[Sm4 Sn2 S10]'
_cell_volume [350.0018]
_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 4 0.0337 0.3272 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
S S2 4 0.1710 0.0934 0.5000 1
S S3 4 0.1730 0.8050 0.0000 1
S S4 2 0.0000 0.5000 0.0000 1
] | 0.012 | 0.004 | 0.0122 | 0.0073 |
MP | ZnH16C4(Br2N)2 | data_[Zn4H64C16Br16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9433]
_cell_length_b [12.2596]
_cell_length_c [16.6335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH16C4(Br2N)2]
_chemical_formula_sum '[Zn4 H64 C16 Br16 N8]'
_cell_volume [1540.4149]
_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 0.2588 0.7004 0.5808 1
H H1 4 0.0302 0.0744 0.8701 1
H H2 4 0.0603 0.5618 0.3772 1
H H3 4 0.0813 0.0782 0.2908 1
H H4 4 0.1034 0.5680 0.8014 1
H H5 4 0.1574 0.0548 0.6094 1
H H6 4 0.1762 0.2160 0.5439 1
H H7 4 0.2207 0.0094 0.2598 1
H H8 4 0.2256 0.0997 0.8144 1
H H9 4 0.2464 0.5462 0.3121 1
H H10 4 0.2818 0.0225 0.5566 1
H H11 4 0.3279 0.2285 0.6617 1
H H12 4 0.3309 0.0234 0.9232 1
H H13 4 0.3943 0.0430 0.6827 1
H H14 4 0.3984 0.1751 0.5101 1
H H15 4 0.4360 0.6840 0.8648 1
H H16 4 0.4393 0.1976 0.0715 1
C C17 4 0.0995 0.0036 0.2607 1
C C18 4 0.2263 0.0223 0.8476 1
C C19 4 0.2819 0.0684 0.6131 1
C C20 4 0.4350 0.2137 0.5776 1
Br Br21 4 0.0485 0.7371 0.1254 1
Br Br22 4 0.1166 0.7462 0.9136 1
Br Br23 4 0.2893 0.5040 0.5977 1
Br Br24 4 0.4556 0.2125 0.3202 1
N N25 4 0.0531 0.0078 0.8392 1
N N26 4 0.2979 0.1873 0.5996 1
] | 4.243 | 0.056 | 0.6323 | 0.0594 |
MP | Na2CoP2O7 | data_[Na8Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9533]
_cell_length_b [5.8360]
_cell_length_c [8.2688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CoP2O7]
_chemical_formula_sum '[Na8 Co4 P8 O28]'
_cell_volume [651.6301]
_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 0.2302 0.1406 0.3003 1
Co Co1 4 0.0000 0.0000 0.0000 1
P P2 8 0.1058 0.3407 0.8447 1
O O3 8 0.1040 0.2125 0.0066 1
O O4 8 0.1099 0.1680 0.7047 1
O O5 8 0.1865 0.4809 0.3967 1
O O6 4 0.0000 0.4756 0.7500 1
] | 2.369 | 0.027 | 0.4932 | 0.0335 |
MP | Li6Fe2O5F2 | data_[Li12Fe4O10F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9169]
_cell_length_b [5.9174]
_cell_length_c [9.9699]
_cell_angle_alpha [93.1961]
_cell_angle_beta [97.0592]
_cell_angle_gamma [118.9106]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Fe2O5F2]
_chemical_formula_sum '[Li12 Fe4 O10 F4]'
_cell_volume [300.5758]
_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
[
Li Li0 2 0.1226 0.9192 0.5824 1
Li Li1 2 0.1264 0.2085 0.0921 1
Li Li2 2 0.1306 0.6829 0.0988 1
Li Li3 2 0.1353 0.4751 0.6065 1
Li Li4 2 0.4137 0.0732 0.3929 1
Li Li5 2 0.4149 0.3359 0.8887 1
Fe Fe6 2 0.3814 0.5462 0.3812 1
Fe Fe7 2 0.3903 0.7913 0.8853 1
O O8 2 0.2400 0.4949 0.9792 1
O O9 2 0.2450 0.7368 0.4715 1
O O10 2 0.2616 0.2601 0.5016 1
O O11 2 0.2642 0.9965 0.9961 1
O O12 2 0.4904 0.3658 0.2507 1
F F13 2 0.0163 0.6683 0.7467 1
F F14 2 0.4934 0.8645 0.2457 1
] | 1.947 | 0.094 | 0.4492 | 0.0886 |
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