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
|
Sr2MgSi2O7
|
data_[Sr8Mg4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4936]
_cell_length_b [7.9701]
_cell_length_c [10.4154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2MgSi2O7]
_chemical_formula_sum '[Sr8 Mg4 Si8 O28]'
_cell_volume [665.4858]
_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 0.0751 0.5508 0.7993 1
Sr Sr1 4 0.4283 0.2327 0.4765 1
Mg Mg2 4 0.2815 0.6087 0.6158 1
Si Si3 4 0.1164 0.2263 0.0805 1
Si Si4 4 0.3417 0.5399 0.2084 1
O O5 4 0.0643 0.6862 0.4394 1
O O6 4 0.1255 0.2292 0.9293 1
O O7 4 0.1727 0.0806 0.6627 1
O O8 4 0.2477 0.0922 0.2092 1
O O9 4 0.3128 0.7213 0.2653 1
O O10 4 0.3571 0.5535 0.0596 1
O O11 4 0.4960 0.5485 0.6433 1
]
|
4.503
|
0.026
|
0.647
|
0.0325
|
MP
|
Li2SnBO4
|
data_[Li8Sn4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4874]
_cell_length_b [5.1202]
_cell_length_c [10.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2SnBO4]
_chemical_formula_sum '[Li8 Sn4 B4 O16]'
_cell_volume [389.5874]
_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 0.0929 0.1557 0.2958 1
Li Li1 4 0.1944 0.1727 0.5762 1
Sn Sn2 4 0.4965 0.1204 0.8772 1
B B3 4 0.1636 0.6860 0.4377 1
O O4 4 0.0343 0.6824 0.8586 1
O O5 4 0.1992 0.0806 0.9210 1
O O6 4 0.2727 0.6756 0.0406 1
O O7 4 0.3812 0.1542 0.2279 1
]
|
1.395
|
0.08
|
0.3788
|
0.0783
|
MP
|
Sr(ClO3)2
|
data_[Sr8Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.7154]
_cell_length_b [12.7230]
_cell_length_c [7.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Sr(ClO3)2]
_chemical_formula_sum '[Sr8 Cl16 O48]'
_cell_volume [1138.9039]
_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
[
Sr Sr0 8 0.0000 0.0000 0.2490 1
Cl Cl1 16 0.0534 0.2700 0.0659 1
O O2 16 0.0098 0.1309 0.5191 1
O O3 16 0.0412 0.3063 0.6196 1
O O4 16 0.1211 0.2918 0.2265 1
]
|
5.239
|
0.0
|
0.6848
|
0.0
|
MP
|
Ba5SrNd2Fe4O15
|
data_[Ba40Sr8Nd16Fe32O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.6227]
_cell_length_b [11.8797]
_cell_length_c [14.2486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba5SrNd2Fe4O15]
_chemical_formula_sum '[Ba40 Sr8 Nd16 Fe32 O120]'
_cell_volume [3490.7436]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0860 0.2623 0.4153 1
Ba Ba1 4 0.0868 0.2617 0.9191 1
Ba Ba2 4 0.1657 0.4993 0.2598 1
Ba Ba3 4 0.1742 0.0029 0.1656 1
Ba Ba4 4 0.3259 0.4987 0.9185 1
Ba Ba5 4 0.3331 0.0022 0.0089 1
Ba Ba6 4 0.4129 0.2384 0.1682 1
Ba Ba7 4 0.4142 0.2371 0.6678 1
Ba Ba8 4 0.4990 0.4997 0.0032 1
Ba Ba9 4 0.5000 0.4989 0.7533 1
Sr Sr10 4 0.2395 0.2835 0.0816 1
Sr Sr11 4 0.4784 0.0011 0.3322 1
Nd Nd12 4 0.0218 0.4991 0.5827 1
Nd Nd13 4 0.2394 0.2821 0.5812 1
Nd Nd14 4 0.2608 0.2170 0.8335 1
Nd Nd15 4 0.2609 0.2179 0.3303 1
Fe Fe16 4 0.0908 0.2665 0.6680 1
Fe Fe17 4 0.0912 0.2694 0.1685 1
Fe Fe18 4 0.1678 0.4999 0.9869 1
Fe Fe19 4 0.1790 0.0016 0.4177 1
Fe Fe20 4 0.3195 0.4994 0.6715 1
Fe Fe21 4 0.3339 0.0008 0.7361 1
Fe Fe22 4 0.4099 0.2299 0.4212 1
Fe Fe23 4 0.4107 0.2292 0.9186 1
O O24 4 0.0327 0.3630 0.2316 1
O O25 4 0.0334 0.3641 0.7291 1
O O26 4 0.0494 0.1394 0.6216 1
O O27 4 0.0506 0.1425 0.1181 1
O O28 4 0.0850 0.4991 0.4189 1
O O29 4 0.0943 0.0020 0.3720 1
O O30 4 0.1229 0.3783 0.0793 1
O O31 4 0.1260 0.3697 0.5778 1
O O32 4 0.1643 0.2293 0.2422 1
O O33 4 0.1678 0.2288 0.7348 1
O O34 4 0.1985 0.1330 0.9787 1
O O35 4 0.2003 0.1355 0.4839 1
O O36 4 0.2081 0.3782 0.9108 1
O O37 4 0.2096 0.3730 0.4165 1
O O38 4 0.2481 0.0010 0.3266 1
O O39 4 0.2510 0.4922 0.5794 1
O O40 4 0.2909 0.1267 0.6654 1
O O41 4 0.2920 0.1225 0.1682 1
O O42 4 0.3011 0.3638 0.7369 1
O O43 4 0.3019 0.3704 0.2426 1
O O44 4 0.3336 0.2690 0.4872 1
O O45 4 0.3343 0.2682 0.9794 1
O O46 4 0.3720 0.1263 0.8274 1
O O47 4 0.3723 0.1301 0.3295 1
O O48 4 0.4028 0.4995 0.1211 1
O O49 4 0.4150 0.0003 0.6614 1
O O50 4 0.4522 0.3539 0.3699 1
O O51 4 0.4534 0.3533 0.8694 1
O O52 4 0.4672 0.1392 0.4930 1
O O53 4 0.4677 0.1374 0.9920 1
]
|
2.405
|
0.001
|
0.4967
|
0.0024
|
MP
|
LiNi4(PO4)3
|
data_[Li4Ni16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.3815]
_cell_length_b [14.7789]
_cell_length_c [9.9253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNi4(PO4)3]
_chemical_formula_sum '[Li4 Ni16 P12 O48]'
_cell_volume [936.0726]
_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 0.0221 0.2461 1
Ni Ni1 8 0.2468 0.3005 0.2496 1
Ni Ni2 4 0.0000 0.3680 0.9380 1
Ni Ni3 4 0.0000 0.3741 0.5601 1
P P4 4 0.0000 0.1849 0.0366 1
P P5 4 0.0000 0.1849 0.4652 1
P P6 4 0.0000 0.4788 0.2953 1
O O7 8 0.1922 0.1321 0.0766 1
O O8 8 0.1925 0.1319 0.4258 1
O O9 8 0.2053 0.4325 0.2467 1
O O10 4 0.0000 0.2148 0.6191 1
O O11 4 0.0000 0.2158 0.8827 1
O O12 4 0.0000 0.2803 0.3875 1
O O13 4 0.0000 0.2808 0.1129 1
O O14 4 0.0000 0.4216 0.7476 1
O O15 4 0.0000 0.4883 0.4515 1
]
|
2.921
|
0.048
|
0.5419
|
0.0526
|
MP
|
Rb3NbO8
|
data_[Rb6Nb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.2066]
_cell_length_b [7.2066]
_cell_length_c [8.2548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Rb3NbO8]
_chemical_formula_sum '[Rb6 Nb2 O16]'
_cell_volume [428.7172]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1359 0.1359 0.1818 1
O O4 8 0.2048 0.2048 0.0207 1
]
|
2.344
|
0.0
|
0.4908
|
0.0
|
MP
|
NaPF6
|
data_[Na4P4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8973]
_cell_length_b [7.8973]
_cell_length_c [7.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaPF6]
_chemical_formula_sum '[Na4 P4 F24]'
_cell_volume [492.5400]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2071 1
]
|
7.025
|
0.0
|
0.7592
|
0.0
|
MP
|
CrPO4
|
data_[Cr8P8O32]
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 [Fdd2]
_cell_length_a [5.3310]
_cell_length_b [11.6121]
_cell_length_c [9.2296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr8 P8 O32]'
_cell_volume [571.3481]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.0000 0.0000 0.3170 1
P P1 8 0.0000 0.0000 0.6310 1
O O2 16 0.0441 0.1934 0.9732 1
O O3 16 0.1102 0.0898 0.5213 1
]
|
1.583
|
0.119
|
0.4048
|
0.106
|
MP
|
Li2Mn7(P2O7)4
|
data_[Li8Mn28P32O112]
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 [C222_1]
_cell_length_a [8.8075]
_cell_length_b [10.0246]
_cell_length_c [24.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2Mn7(P2O7)4]
_chemical_formula_sum '[Li8 Mn28 P32 O112]'
_cell_volume [2162.3612]
_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 0.1519 0.1853 0.2985 1
Mn Mn1 8 0.0643 0.3595 0.3814 1
Mn Mn2 8 0.1813 0.1488 0.6337 1
Mn Mn3 4 0.0000 0.2820 0.7500 1
Mn Mn4 4 0.0724 0.0000 0.5000 1
Mn Mn5 4 0.1948 0.5000 0.5000 1
P P6 8 0.1089 0.2969 0.0026 1
P P7 8 0.1204 0.3597 0.8791 1
P P8 8 0.1272 0.0525 0.1236 1
P P9 8 0.2458 0.4579 0.2671 1
O O10 8 0.0055 0.2929 0.6551 1
O O11 8 0.0184 0.0076 0.5992 1
O O12 8 0.0320 0.3529 0.4679 1
O O13 8 0.0670 0.3407 0.9410 1
O O14 8 0.1142 0.1434 0.0031 1
O O15 8 0.1203 0.3758 0.2933 1
O O16 8 0.1223 0.2060 0.1312 1
O O17 8 0.1281 0.4883 0.1298 1
O O18 8 0.1288 0.0078 0.8145 1
O O19 8 0.1617 0.1218 0.7248 1
O O20 8 0.1976 0.4068 0.7562 1
O O21 8 0.2243 0.2023 0.3715 1
O O22 8 0.2283 0.4916 0.5937 1
O O23 8 0.2420 0.1420 0.5218 1
]
|
3.529
|
0.015
|
0.5872
|
0.021
|
MP
|
LiMgCr3(SO4)6
|
data_[Li1Mg1Cr3S6O24]
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
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3151]
_cell_length_b [8.3263]
_cell_length_c [8.8795]
_cell_angle_alpha [62.1791]
_cell_angle_beta [62.3418]
_cell_angle_gamma [60.4004]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMgCr3(SO4)6]
_chemical_formula_sum '[Li1 Mg1 Cr3 S6 O24]'
_cell_volume [450.3926]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.7629 0.4238 0.6287 1
Mg Mg1 1 0.1616 0.1423 0.5499 1
Cr Cr2 1 0.3527 0.3501 0.9394 1
Cr Cr3 1 0.6430 0.6448 0.0690 1
Cr Cr4 1 0.8512 0.8530 0.4488 1
S S5 1 0.0365 0.4686 0.7494 1
S S6 1 0.2543 0.9549 0.2508 1
S S7 1 0.4640 0.7437 0.7531 1
S S8 1 0.5398 0.2536 0.2503 1
S S9 1 0.7482 0.0375 0.7492 1
S S10 1 0.9562 0.5429 0.2504 1
O O11 1 0.0044 0.3395 0.7027 1
O O12 1 0.0243 0.6587 0.6044 1
O O13 1 0.0489 0.9825 0.2909 1
O O14 1 0.1078 0.5077 0.0835 1
O O15 1 0.2328 0.3787 0.7690 1
O O16 1 0.2830 0.9733 0.3915 1
O O17 1 0.3015 0.1042 0.0761 1
O O18 1 0.3369 0.9442 0.7049 1
O O19 1 0.3523 0.2827 0.3899 1
O O20 1 0.3816 0.7596 0.2288 1
O O21 1 0.3861 0.6078 0.7689 1
O O22 1 0.4930 0.6909 0.9237 1
O O23 1 0.5175 0.2999 0.0753 1
O O24 1 0.6172 0.2392 0.7653 1
O O25 1 0.6301 0.3824 0.2280 1
O O26 1 0.6595 0.7068 0.6079 1
O O27 1 0.6765 0.0492 0.2930 1
O O28 1 0.6909 0.8962 0.9222 1
O O29 1 0.7139 0.0241 0.6056 1
O O30 1 0.7611 0.6310 0.2276 1
O O31 1 0.8907 0.4959 0.9210 1
O O32 1 0.9477 0.0194 0.7045 1
O O33 1 0.9633 0.3602 0.4026 1
O O34 1 0.9831 0.6815 0.2893 1
]
|
2.434
|
0.009
|
0.4994
|
0.014
|
MP
|
TlIn2GaSe4
|
data_[Tl2In4Ga2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.7047]
_cell_length_b [8.2111]
_cell_length_c [8.2351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [TlIn2GaSe4]
_chemical_formula_sum '[Tl2 In4 Ga2 Se8]'
_cell_volume [453.3686]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.0000 1
In In2 2 0.0000 0.5000 0.5000 1
Ga Ga3 2 0.0000 0.0000 0.5000 1
Se Se4 8 0.2307 0.1667 0.6657 1
]
|
0.303
|
0.046
|
0.1458
|
0.0509
|
MP
|
AlB3(H5N)6
|
data_[Al8B24H240N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.6306]
_cell_length_b [15.4072]
_cell_length_c [13.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [AlB3(H5N)6]
_chemical_formula_sum '[Al8 B24 H240 N48]'
_cell_volume [2834.6598]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2141 0.3663 0.9353 1
B B1 8 0.0249 0.1717 0.0833 1
B B2 8 0.1062 0.4129 0.6179 1
B B3 8 0.2206 0.1244 0.7788 1
H H4 8 0.0009 0.1534 0.5020 1
H H5 8 0.0025 0.1154 0.3588 1
H H6 8 0.0108 0.2422 0.3926 1
H H7 8 0.0380 0.3192 0.8719 1
H H8 8 0.0670 0.4718 0.6652 1
H H9 8 0.0670 0.4052 0.5363 1
H H10 8 0.0718 0.4641 0.8612 1
H H11 8 0.0830 0.2415 0.9401 1
H H12 8 0.0971 0.3444 0.6638 1
H H13 8 0.1002 0.3217 0.0842 1
H H14 8 0.1056 0.0806 0.4784 1
H H15 8 0.1117 0.4284 0.0868 1
H H16 8 0.1148 0.1759 0.0852 1
H H17 8 0.1196 0.2511 0.8260 1
H H18 8 0.1297 0.4815 0.4468 1
H H19 8 0.1317 0.2335 0.4657 1
H H20 8 0.1435 0.1300 0.2999 1
H H21 8 0.1695 0.0037 0.9413 1
H H22 8 0.1712 0.1728 0.7261 1
H H23 8 0.1779 0.4898 0.3359 1
H H24 8 0.1791 0.1136 0.8587 1
H H25 8 0.1821 0.0316 0.5547 1
H H26 8 0.1939 0.4290 0.6075 1
H H27 8 0.1973 0.3443 0.2923 1
H H28 8 0.1977 0.3680 0.1309 1
H H29 8 0.2123 0.2610 0.5500 1
H H30 8 0.2166 0.2114 0.2783 1
H H31 8 0.2255 0.2942 0.4359 1
H H32 8 0.2292 0.0541 0.7365 1
H H33 8 0.2486 0.1145 0.2416 1
N N34 8 0.1027 0.2875 0.8878 1
N N35 8 0.1409 0.4751 0.8894 1
N N36 8 0.1492 0.3717 0.0722 1
N N37 8 0.1742 0.0523 0.4826 1
N N38 8 0.2061 0.2409 0.4776 1
N N39 8 0.2166 0.1472 0.2998 1
]
|
5.539
|
0.008
|
0.6989
|
0.0128
|
MP
|
Cs2MgGe3Se8
|
data_[Cs8Mg4Ge12Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.8541]
_cell_length_b [13.2957]
_cell_length_c [18.1310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cs2MgGe3Se8]
_chemical_formula_sum '[Cs8 Mg4 Ge12 Se32]'
_cell_volume [1893.3537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2305 0.1903 0.8477 1
Cs Cs1 4 0.2439 0.1267 0.4465 1
Mg Mg2 4 0.0169 0.0007 0.1523 1
Ge Ge3 4 0.0185 0.5256 0.8465 1
Ge Ge4 4 0.2343 0.5488 0.1772 1
Ge Ge5 4 0.2391 0.5578 0.5174 1
Se Se6 4 0.0014 0.9154 0.7621 1
Se Se7 4 0.0024 0.4057 0.9499 1
Se Se8 4 0.0070 0.1185 0.2671 1
Se Se9 4 0.0131 0.1173 0.0361 1
Se Se10 4 0.2207 0.3726 0.1401 1
Se Se11 4 0.2287 0.1266 0.6502 1
Se Se12 4 0.2335 0.3812 0.5534 1
Se Se13 4 0.2357 0.3740 0.3436 1
]
|
1.469
|
0.0
|
0.3894
|
0.0
|
MP
|
As2(SO4)3
|
data_[As8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5952]
_cell_length_b [5.4722]
_cell_length_c [19.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2(SO4)3]
_chemical_formula_sum '[As8 S12 O48]'
_cell_volume [1041.5267]
_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 0.1265 0.7297 0.8705 1
As As1 4 0.3777 0.6923 0.6281 1
S S2 4 0.0858 0.6458 0.1525 1
S S3 4 0.3012 0.5692 0.4857 1
S S4 4 0.3539 0.0898 0.3160 1
O O5 4 0.0189 0.0374 0.5985 1
O O6 4 0.0301 0.5850 0.2167 1
O O7 4 0.0725 0.6073 0.6268 1
O O8 4 0.1577 0.6889 0.4614 1
O O9 4 0.2427 0.5715 0.1514 1
O O10 4 0.2464 0.0491 0.3728 1
O O11 4 0.2744 0.1493 0.0227 1
O O12 4 0.3415 0.6102 0.7687 1
O O13 4 0.3433 0.1629 0.7927 1
O O14 4 0.3593 0.7270 0.0358 1
O O15 4 0.3894 0.5633 0.4284 1
O O16 4 0.4965 0.0536 0.3583 1
]
|
4.571
|
0.0
|
0.6507
|
0.0
|
MP
|
MgAl2SiO7
|
data_[Mg8Al16Si8O56]
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
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 [9.6118]
_cell_length_b [5.5823]
_cell_length_c [17.7390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgAl2SiO7]
_chemical_formula_sum '[Mg8 Al16 Si8 O56]'
_cell_volume [934.2145]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0811 0.2559 0.0006 1
Al Al1 8 0.2498 0.3481 0.7506 1
Al Al2 4 0.0000 0.0993 0.7500 1
Al Al3 4 0.2500 0.2500 0.5000 1
Si Si4 8 0.0342 0.4032 0.3439 1
O O5 8 0.0671 0.4063 0.4389 1
O O6 8 0.1038 0.3536 0.8131 1
O O7 8 0.1042 0.8417 0.8133 1
O O8 8 0.1192 0.0893 0.5485 1
O O9 8 0.1394 0.4010 0.1867 1
O O10 8 0.1499 0.0984 0.7014 1
O O11 8 0.2257 0.0527 0.9552 1
]
|
0.001
|
0.215
|
0.0017
|
0.1645
|
MP
|
K6U2(Cu4S5)3
|
data_[K48U16Cu96S120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.7591]
_cell_length_b [18.7591]
_cell_length_c [18.7591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [K6U2(Cu4S5)3]
_chemical_formula_sum '[K48 U16 Cu96 S120]'
_cell_volume [6601.4018]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 48 0.0329 0.1250 0.7829 1
U U1 16 0.0000 0.0000 0.0000 1
Cu Cu2 96 0.0082 0.1430 0.0761 1
S S3 96 0.0365 0.9552 0.8720 1
S S4 24 0.0000 0.2500 0.1250 1
]
|
0.555
|
0.0
|
0.2195
|
0.0
|
MP
|
Eu2H3Br
|
data_[Eu2H3Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0721]
_cell_length_b [4.0721]
_cell_length_c [7.1916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Eu2H3Br]
_chemical_formula_sum '[Eu2 H3 Br1]'
_cell_volume [103.2723]
_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
[
Eu Eu0 2 0.3333 0.6667 0.3118 1
H H1 2 0.3333 0.6667 0.6440 1
H H2 1 0.0000 0.0000 0.5000 1
Br Br3 1 0.0000 0.0000 0.0000 1
]
|
0.091
|
0.0
|
0.0599
|
0.0
|
MP
|
Os5C17O16
|
data_[Os20C68O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
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 [10.1794]
_cell_length_b [16.0737]
_cell_length_c [16.7169]
_cell_angle_alpha [96.7405]
_cell_angle_beta [103.3090]
_cell_angle_gamma [93.3159]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Os5C17O16]
_chemical_formula_sum '[Os20 C68 O64]'
_cell_volume [2633.1589]
_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
[
Os Os0 2 0.0131 0.2910 0.6408 1
Os Os1 2 0.0149 0.4729 0.6922 1
Os Os2 2 0.0716 0.6382 0.2100 1
Os Os3 2 0.2035 0.1231 0.2707 1
Os Os4 2 0.2084 0.4443 0.8458 1
Os Os5 2 0.2898 0.2976 0.7486 1
Os Os6 2 0.3274 0.1557 0.1311 1
Os Os7 2 0.4228 0.7793 0.7397 1
Os Os8 2 0.4592 0.9512 0.8004 1
Os Os9 2 0.4824 0.1026 0.3617 1
C C10 2 0.0187 0.8280 0.3589 1
C C11 2 0.0227 0.5859 0.7428 1
C C12 2 0.0281 0.1375 0.2020 1
C C13 2 0.0511 0.7162 0.1303 1
C C14 2 0.0898 0.2902 0.5466 1
C C15 2 0.1046 0.3698 0.7436 1
C C16 2 0.1105 0.5067 0.6136 1
C C17 2 0.1428 0.5531 0.1467 1
C C18 2 0.1434 0.1033 0.3688 1
C C19 2 0.1448 0.5352 0.9085 1
C C20 2 0.1632 0.7028 0.4284 1
C C21 2 0.1681 0.5214 0.3681 1
C C22 2 0.1753 0.0021 0.2283 1
C C23 2 0.1958 0.0781 0.0526 1
C C24 2 0.2167 0.2177 0.8113 1
C C25 2 0.2274 0.2528 0.1203 1
C C26 2 0.2341 0.2442 0.3126 1
C C27 2 0.2417 0.7749 0.6748 1
C C28 2 0.2483 0.6851 0.2681 1
C C29 2 0.2816 0.3959 0.9439 1
C C30 2 0.2839 0.9790 0.7484 1
C C31 2 0.3284 0.2016 0.6799 1
C C32 2 0.3334 0.9083 0.5827 1
C C33 2 0.3538 0.3744 0.6785 1
C C34 2 0.3625 0.7356 0.8273 1
C C35 2 0.3714 0.5090 0.8431 1
C C36 2 0.4014 0.9469 0.9005 1
C C37 2 0.4099 0.1782 0.0426 1
C C38 2 0.4121 0.1304 0.2458 1
C C39 2 0.4209 0.9969 0.3883 1
C C40 2 0.4524 0.9368 0.1772 1
C C41 2 0.4548 0.1780 0.4531 1
C C42 2 0.4631 0.3155 0.8282 1
C C43 2 0.4646 0.6735 0.6889 1
O O44 2 0.0310 0.6570 0.7695 1
O O45 2 0.0406 0.8997 0.3580 1
O O46 2 0.0442 0.7581 0.0773 1
O O47 2 0.0770 0.8551 0.8399 1
O O48 2 0.1090 0.5895 0.9482 1
O O49 2 0.1109 0.0926 0.4289 1
O O50 2 0.1192 0.0326 0.0017 1
O O51 2 0.1296 0.7718 0.6363 1
O O52 2 0.1387 0.2922 0.4904 1
O O53 2 0.1520 0.9318 0.2027 1
O O54 2 0.1598 0.5297 0.5627 1
O O55 2 0.1658 0.3114 0.1164 1
O O56 2 0.1746 0.9969 0.7203 1
O O57 2 0.1772 0.1670 0.8455 1
O O58 2 0.1905 0.5024 0.1094 1
O O59 2 0.2231 0.9155 0.5470 1
O O60 2 0.2486 0.3146 0.3380 1
O O61 2 0.2691 0.7000 0.4721 1
O O62 2 0.2800 0.5164 0.4024 1
O O63 2 0.3243 0.7083 0.8803 1
O O64 2 0.3284 0.3646 0.0021 1
O O65 2 0.3471 0.1420 0.6394 1
O O66 2 0.3574 0.7153 0.3016 1
O O67 2 0.3610 0.9448 0.9603 1
O O68 2 0.3844 0.9314 0.4029 1
O O69 2 0.3933 0.4167 0.6367 1
O O70 2 0.4104 0.8662 0.1662 1
O O71 2 0.4342 0.6720 0.1232 1
O O72 2 0.4366 0.2250 0.5071 1
O O73 2 0.4538 0.1902 0.9862 1
O O74 2 0.4713 0.5466 0.8406 1
O O75 2 0.4808 0.6073 0.6579 1
]
|
2.023
|
0.226
|
0.4577
|
0.1705
|
MP
|
Li2Cr3(CoO4)3
|
data_[Li2Cr3Co3O12]
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
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 [5.7864]
_cell_length_b [5.9405]
_cell_length_c [6.6563]
_cell_angle_alpha [74.7724]
_cell_angle_beta [77.2145]
_cell_angle_gamma [88.8335]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr3(CoO4)3]
_chemical_formula_sum '[Li2 Cr3 Co3 O12]'
_cell_volume [215.1233]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3131 0.3195 0.6779 1
Cr Cr1 2 0.1680 0.1600 0.3258 1
Cr Cr2 1 0.5000 0.5000 0.0000 1
Co Co3 2 0.3339 0.8353 0.6677 1
Co Co4 1 0.0000 0.5000 0.0000 1
O O5 2 0.0880 0.6078 0.6987 1
O O6 2 0.1020 0.0578 0.6433 1
O O7 2 0.2480 0.2842 0.0072 1
O O8 2 0.2522 0.7196 0.9728 1
O O9 2 0.4269 0.9337 0.3628 1
O O10 2 0.4276 0.3885 0.3148 1
]
|
0.236
|
0.062
|
0.122
|
0.0643
|
MP
|
Li3UO4
|
data_[Li6U2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4929]
_cell_length_b [4.4929]
_cell_length_c [8.4844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li3UO4]
_chemical_formula_sum '[Li6 U2 O8]'
_cell_volume [171.2707]
_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 0.0000 0.5000 0.2500 1
Li Li1 2 0.0000 0.0000 0.5000 1
U U2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.0000 0.2377 1
O O4 4 0.0000 0.5000 0.0000 1
]
|
0.378
|
0.0
|
0.1699
|
0.0
|
MP
|
LiP5
|
data_[Li4P20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.5121]
_cell_length_b [6.6867]
_cell_length_c [6.5971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiP5]
_chemical_formula_sum '[Li4 P20]'
_cell_volume [463.7200]
_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 0.0781 0.4571 0.0554 1
P P1 4 0.0844 0.9147 0.4252 1
P P2 4 0.0927 0.9011 0.9096 1
P P3 4 0.1293 0.3886 0.6848 1
P P4 4 0.1915 0.0539 0.1669 1
P P5 4 0.1928 0.0772 0.6670 1
]
|
1.367
|
0.008
|
0.3747
|
0.0128
|
MP
|
NdMnO3
|
data_[Nd4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9206]
_cell_length_b [7.6684]
_cell_length_c [5.5023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdMnO3]
_chemical_formula_sum '[Nd4 Mn4 O12]'
_cell_volume [249.8140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0721 0.7500 0.0154 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1836 0.0487 0.7868 1
O O3 4 0.0272 0.2500 0.4020 1
]
|
1.898
|
0.0
|
0.4436
|
0.0
|
MP
|
ZnS
|
data_[Zn34S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8532]
_cell_length_b [3.8532]
_cell_length_c [107.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn34 S34]'
_cell_volume [1376.7398]
_cell_formula_units_Z [34]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0002 1
Zn Zn1 1 0.0000 0.0000 0.0882 1
Zn Zn2 1 0.0000 0.0000 0.1765 1
Zn Zn3 1 0.0000 0.0000 0.2647 1
Zn Zn4 1 0.0000 0.0000 0.3823 1
Zn Zn5 1 0.0000 0.0000 0.4412 1
Zn Zn6 1 0.0000 0.0000 0.5294 1
Zn Zn7 1 0.0000 0.0000 0.5882 1
Zn Zn8 1 0.0000 0.0000 0.6765 1
Zn Zn9 1 0.0000 0.0000 0.7353 1
Zn Zn10 1 0.0000 0.0000 0.8235 1
Zn Zn11 1 0.0000 0.0000 0.8825 1
Zn Zn12 1 0.0000 0.0000 0.9416 1
Zn Zn13 1 0.3333 0.6667 0.0295 1
Zn Zn14 1 0.3333 0.6667 0.1176 1
Zn Zn15 1 0.3333 0.6667 0.2353 1
Zn Zn16 1 0.3333 0.6667 0.3235 1
Zn Zn17 1 0.3333 0.6667 0.4118 1
Zn Zn18 1 0.3333 0.6667 0.5000 1
Zn Zn19 1 0.3333 0.6667 0.6176 1
Zn Zn20 1 0.3333 0.6667 0.7059 1
Zn Zn21 1 0.3333 0.6667 0.7941 1
Zn Zn22 1 0.3333 0.6667 0.9121 1
Zn Zn23 1 0.6667 0.3333 0.0588 1
Zn Zn24 1 0.6667 0.3333 0.1470 1
Zn Zn25 1 0.6667 0.3333 0.2059 1
Zn Zn26 1 0.6667 0.3333 0.2941 1
Zn Zn27 1 0.6667 0.3333 0.3530 1
Zn Zn28 1 0.6667 0.3333 0.4706 1
Zn Zn29 1 0.6667 0.3333 0.5588 1
Zn Zn30 1 0.6667 0.3333 0.6470 1
Zn Zn31 1 0.6667 0.3333 0.7647 1
Zn Zn32 1 0.6667 0.3333 0.8530 1
Zn Zn33 1 0.6667 0.3333 0.9709 1
S S34 1 0.0000 0.0000 0.0222 1
S S35 1 0.0000 0.0000 0.1103 1
S S36 1 0.0000 0.0000 0.1986 1
S S37 1 0.0000 0.0000 0.2868 1
S S38 1 0.0000 0.0000 0.4044 1
S S39 1 0.0000 0.0000 0.4632 1
S S40 1 0.0000 0.0000 0.5514 1
S S41 1 0.0000 0.0000 0.6103 1
S S42 1 0.0000 0.0000 0.6985 1
S S43 1 0.0000 0.0000 0.7574 1
S S44 1 0.0000 0.0000 0.8456 1
S S45 1 0.0000 0.0000 0.9046 1
S S46 1 0.0000 0.0000 0.9636 1
S S47 1 0.3333 0.6667 0.0515 1
S S48 1 0.3333 0.6667 0.1397 1
S S49 1 0.3333 0.6667 0.2574 1
S S50 1 0.3333 0.6667 0.3456 1
S S51 1 0.3333 0.6667 0.4338 1
S S52 1 0.3333 0.6667 0.5220 1
S S53 1 0.3333 0.6667 0.6397 1
S S54 1 0.3333 0.6667 0.7280 1
S S55 1 0.3333 0.6667 0.8162 1
S S56 1 0.3333 0.6667 0.9342 1
S S57 1 0.6667 0.3333 0.0809 1
S S58 1 0.6667 0.3333 0.1691 1
S S59 1 0.6667 0.3333 0.2280 1
S S60 1 0.6667 0.3333 0.3162 1
S S61 1 0.6667 0.3333 0.3750 1
S S62 1 0.6667 0.3333 0.4926 1
S S63 1 0.6667 0.3333 0.5809 1
S S64 1 0.6667 0.3333 0.6691 1
S S65 1 0.6667 0.3333 0.7868 1
S S66 1 0.6667 0.3333 0.8751 1
S S67 1 0.6667 0.3333 0.9930 1
]
|
2.029
|
0.001
|
0.4583
|
0.0024
|
MP
|
SrLiLa15(CoO8)4
|
data_[Sr1Li1La15Co4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7686]
_cell_length_b [8.7743]
_cell_length_c [10.6405]
_cell_angle_alpha [107.9006]
_cell_angle_beta [107.8142]
_cell_angle_gamma [93.9012]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLiLa15(CoO8)4]
_chemical_formula_sum '[Sr1 Li1 La15 Co4 O32]'
_cell_volume [729.7121]
_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
[
Sr Sr0 1 0.8870 0.6073 0.1221 1
Li Li1 1 0.0008 0.9978 0.2493 1
La La2 1 0.1178 0.3845 0.8762 1
La La3 1 0.1205 0.3898 0.3772 1
La La4 1 0.1344 0.8640 0.9947 1
La La5 1 0.1365 0.8630 0.5027 1
La La6 1 0.3611 0.6398 0.2520 1
La La7 1 0.3653 0.6340 0.7501 1
La La8 1 0.3869 0.1184 0.8769 1
La La9 1 0.3900 0.1195 0.3769 1
La La10 1 0.6115 0.8818 0.6239 1
La La11 1 0.6138 0.8792 0.1217 1
La La12 1 0.6346 0.3678 0.7539 1
La La13 1 0.6388 0.3613 0.2494 1
La La14 1 0.8626 0.1377 0.5044 1
La La15 1 0.8637 0.1349 0.9935 1
La La16 1 0.8820 0.6104 0.6239 1
Co Co17 1 0.2491 0.2495 0.6254 1
Co Co18 1 0.2508 0.2510 0.1250 1
Co Co19 1 0.7492 0.7506 0.8742 1
Co Co20 1 0.7505 0.7492 0.3747 1
O O21 1 0.0894 0.4104 0.6269 1
O O22 1 0.0946 0.4074 0.1242 1
O O23 1 0.1284 0.1295 0.4409 1
O O24 1 0.1297 0.1293 0.1877 1
O O25 1 0.1300 0.1303 0.6888 1
O O26 1 0.1315 0.1306 0.9408 1
O O27 1 0.1867 0.8104 0.7485 1
O O28 1 0.1883 0.8254 0.2547 1
O O29 1 0.3121 0.6874 0.0012 1
O O30 1 0.3160 0.6898 0.4998 1
O O31 1 0.3679 0.3691 0.8085 1
O O32 1 0.3698 0.3699 0.0621 1
O O33 1 0.3704 0.3704 0.5639 1
O O34 1 0.3722 0.3713 0.3077 1
O O35 1 0.4107 0.0888 0.6267 1
O O36 1 0.4141 0.0876 0.1236 1
O O37 1 0.5733 0.9283 0.3777 1
O O38 1 0.5872 0.9104 0.8727 1
O O39 1 0.6268 0.6328 0.9366 1
O O40 1 0.6286 0.6342 0.1982 1
O O41 1 0.6300 0.6308 0.6915 1
O O42 1 0.6304 0.6305 0.4393 1
O O43 1 0.6762 0.3002 0.9951 1
O O44 1 0.6905 0.3172 0.5007 1
O O45 1 0.8114 0.1886 0.7497 1
O O46 1 0.8169 0.1803 0.2496 1
O O47 1 0.8653 0.8667 0.5540 1
O O48 1 0.8677 0.8686 0.8083 1
O O49 1 0.8688 0.8755 0.3131 1
O O50 1 0.8692 0.8759 0.0575 1
O O51 1 0.9113 0.5881 0.8698 1
O O52 1 0.9275 0.5728 0.3820 1
]
|
0.858
|
0.039
|
0.2878
|
0.0447
|
MP
|
RbLaO2
|
data_[Rb3La3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7570]
_cell_length_b [3.7570]
_cell_length_c [19.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbLaO2]
_chemical_formula_sum '[Rb3 La3 O6]'
_cell_volume [241.9845]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
La La1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2268 1
]
|
3.522
|
0.0
|
0.5867
|
0.0
|
MP
|
Ca2FeH6
|
data_[Ca8Fe4H24]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0049]
_cell_length_b [7.0049]
_cell_length_c [7.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2FeH6]
_chemical_formula_sum '[Ca8 Fe4 H24]'
_cell_volume [343.7202]
_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 8 0.2500 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0000 0.0000 0.2273 1
]
|
1.5
|
0.0
|
0.3936
|
0.0
|
MP
|
LiZr2(PO4)3
|
data_[Li2Zr4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8414]
_cell_length_b [8.9248]
_cell_length_c [9.2002]
_cell_angle_alpha [61.0219]
_cell_angle_beta [61.3877]
_cell_angle_gamma [60.9468]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiZr2(PO4)3]
_chemical_formula_sum '[Li2 Zr4 P6 O24]'
_cell_volume [526.2463]
_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 0.5961 0.7907 0.7430 1
Li Li1 1 0.8602 0.6191 0.5173 1
Zr Zr2 1 0.1339 0.6441 0.0703 1
Zr Zr3 1 0.3536 0.8625 0.4275 1
Zr Zr4 1 0.6365 0.1603 0.5651 1
Zr Zr5 1 0.8627 0.3515 0.9401 1
P P6 1 0.0442 0.2519 0.2416 1
P P7 1 0.2394 0.0469 0.7406 1
P P8 1 0.4638 0.5302 0.2515 1
P P9 1 0.5340 0.4848 0.7451 1
P P10 1 0.7474 0.9535 0.2701 1
P P11 1 0.9508 0.7554 0.7529 1
O O12 1 0.0322 0.3047 0.0601 1
O O13 1 0.0853 0.3992 0.2440 1
O O14 1 0.0855 0.2236 0.7655 1
O O15 1 0.1342 0.7639 0.6075 1
O O16 1 0.1953 0.0664 0.2745 1
O O17 1 0.1957 0.8810 0.8989 1
O O18 1 0.2646 0.0322 0.5704 1
O O19 1 0.2874 0.5939 0.2128 1
O O20 1 0.3698 0.5038 0.9099 1
O O21 1 0.4226 0.0411 0.7335 1
O O22 1 0.4555 0.6701 0.3102 1
O O23 1 0.4842 0.3435 0.3982 1
O O24 1 0.5265 0.6742 0.5998 1
O O25 1 0.5438 0.3461 0.6849 1
O O26 1 0.5752 0.9568 0.2640 1
O O27 1 0.6298 0.5123 0.0838 1
O O28 1 0.7161 0.4236 0.7760 1
O O29 1 0.7176 0.9529 0.4515 1
O O30 1 0.7937 0.9393 0.7228 1
O O31 1 0.8043 0.1162 0.1193 1
O O32 1 0.8601 0.2370 0.3852 1
O O33 1 0.8902 0.6189 0.7471 1
O O34 1 0.9019 0.7691 0.2563 1
O O35 1 0.9688 0.6971 0.9324 1
]
|
4.39
|
0.031
|
0.6407
|
0.0374
|
MP
|
Gd3NbO7
|
data_[Gd12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5810]
_cell_length_b [10.7685]
_cell_length_c [7.5682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd3NbO7]
_chemical_formula_sum '[Gd12 Nb4 O28]'
_cell_volume [617.8402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2490 0.0215 0.4622 1
Gd Gd1 4 0.0104 0.7500 0.2914 1
Nb Nb2 4 0.0026 0.7500 0.7566 1
O O3 8 0.0350 0.6249 0.5478 1
O O4 8 0.0408 0.1141 0.0811 1
O O5 8 0.2466 0.1171 0.7298 1
O O6 4 0.2486 0.7500 0.8308 1
]
|
2.353
|
0.011
|
0.4917
|
0.0164
|
MP
|
MgAl2O4
|
data_[Mg16Al32O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9926]
_cell_length_b [5.7577]
_cell_length_c [19.2083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg16 Al32 O64]'
_cell_volume [1088.0676]
_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
[
Mg Mg0 2 0.0002 0.5000 0.0013 1
Mg Mg1 2 0.0943 0.0000 0.7776 1
Mg Mg2 2 0.0949 0.5000 0.2857 1
Mg Mg3 2 0.1541 0.5000 0.4668 1
Mg Mg4 2 0.2509 0.0000 0.2526 1
Mg Mg5 2 0.3443 0.5000 0.0337 1
Mg Mg6 2 0.3730 0.5000 0.6241 1
Mg Mg7 2 0.4036 0.0000 0.7215 1
Al Al8 4 0.1225 0.2569 0.1247 1
Al Al9 4 0.1269 0.2553 0.6252 1
Al Al10 4 0.3734 0.2543 0.8743 1
Al Al11 4 0.3745 0.2490 0.3751 1
Al Al12 2 0.1260 0.0000 0.3749 1
Al Al13 2 0.1273 0.5000 0.8747 1
Al Al14 2 0.1559 0.0000 0.9673 1
Al Al15 2 0.2486 0.5000 0.7489 1
Al Al16 2 0.3487 0.0000 0.5312 1
Al Al17 2 0.3796 0.0000 0.1247 1
Al Al18 2 0.4046 0.5000 0.2137 1
Al Al19 2 0.4998 0.5000 0.4970 1
O O20 4 0.0507 0.2180 0.4321 1
O O21 4 0.0593 0.2548 0.9326 1
O O22 4 0.1968 0.2783 0.8160 1
O O23 4 0.1983 0.2293 0.3239 1
O O24 4 0.2958 0.2697 0.6878 1
O O25 4 0.3072 0.2392 0.1820 1
O O26 4 0.4470 0.2297 0.0708 1
O O27 4 0.4481 0.2587 0.5590 1
O O28 2 0.0605 0.5000 0.1810 1
O O29 2 0.0677 0.0000 0.6731 1
O O30 2 0.0678 0.0000 0.1821 1
O O31 2 0.0743 0.5000 0.6842 1
O O32 2 0.1765 0.5000 0.0708 1
O O33 2 0.1806 0.5000 0.5706 1
O O34 2 0.1824 0.0000 0.5614 1
O O35 2 0.1888 0.0000 0.0666 1
O O36 2 0.3100 0.5000 0.9281 1
O O37 2 0.3121 0.0000 0.4361 1
O O38 2 0.3139 0.0000 0.9325 1
O O39 2 0.3313 0.5000 0.4330 1
O O40 2 0.4205 0.5000 0.8150 1
O O41 2 0.4273 0.0000 0.3240 1
O O42 2 0.4370 0.5000 0.3120 1
O O43 2 0.4421 0.0000 0.8274 1
]
|
4.384
|
0.027
|
0.6404
|
0.0335
|
MP
|
SiH2
|
data_[Si10H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3110]
_cell_length_b [13.8874]
_cell_length_c [7.4311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SiH2]
_chemical_formula_sum '[Si10 H20]'
_cell_volume [538.8269]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0701 0.6652 0.0068 1
Si Si1 4 0.3188 0.6125 0.2859 1
Si Si2 2 0.4557 0.2500 0.5849 1
H H3 4 0.1506 0.5737 0.4108 1
H H4 4 0.1871 0.6317 0.8488 1
H H5 4 0.1976 0.1271 0.0192 1
H H6 4 0.4991 0.5337 0.2561 1
H H7 2 0.1957 0.2500 0.6374 1
H H8 2 0.4143 0.2500 0.3803 1
]
|
4.015
|
0.04
|
0.6187
|
0.0456
|
MP
|
Re3S4O9
|
data_[Re18S24O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.8698]
_cell_length_b [16.8698]
_cell_length_c [9.5591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Re3S4O9]
_chemical_formula_sum '[Re18 S24 O54]'
_cell_volume [2355.9537]
_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
[
Re Re0 18 0.0652 0.9252 0.3477 1
S S1 18 0.0803 0.9077 0.5930 1
S S2 6 0.0000 0.0000 0.2168 1
O O3 18 0.0378 0.5495 0.5937 1
O O4 18 0.0450 0.4810 0.5706 1
O O5 18 0.0984 0.5565 0.9114 1
]
|
0.03
|
1.09
|
0.0252
|
0.4771
|
MP
|
Li3AsO4
|
data_[Li6As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.3655]
_cell_length_b [5.4699]
_cell_length_c [5.0515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3AsO4]
_chemical_formula_sum '[Li6 As2 O8]'
_cell_volume [175.8886]
_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 0.2478 0.6700 0.0044 1
Li Li1 2 0.0000 0.8366 0.5046 1
As As2 2 0.0000 0.1714 0.9976 1
O O3 4 0.2222 0.3205 0.1095 1
O O4 2 0.0000 0.1764 0.6560 1
O O5 2 0.0000 0.8726 0.1071 1
]
|
4.127
|
0.0
|
0.6254
|
0.0
|
MP
|
Tb4CdNi
|
data_[Tb64Cd16Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.5703]
_cell_length_b [13.5703]
_cell_length_c [13.5703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Tb4CdNi]
_chemical_formula_sum '[Tb64 Cd16 Ni16]'
_cell_volume [2499.0043]
_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
[
Tb Tb0 24 0.0000 0.0000 0.3138 1
Tb Tb1 24 0.0615 0.2500 0.2500 1
Tb Tb2 16 0.0984 0.0984 0.9016 1
Cd Cd3 16 0.1686 0.1686 0.6686 1
Ni Ni4 16 0.1077 0.3923 0.3923 1
]
|
0.06
|
0.0
|
0.0434
|
0.0
|
MP
|
NaCa6Ti(Si2O9)2
|
data_[Na1Ca6Ti1Si4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
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 [5.7076]
_cell_length_b [7.6024]
_cell_length_c [9.8144]
_cell_angle_alpha [78.4377]
_cell_angle_beta [79.5996]
_cell_angle_gamma [89.7257]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCa6Ti(Si2O9)2]
_chemical_formula_sum '[Na1 Ca6 Ti1 Si4 O18]'
_cell_volume [410.1441]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.1960 0.9028 0.3752 1
Ca Ca2 2 0.2129 0.4119 0.3584 1
Ca Ca3 2 0.4951 0.7011 0.0126 1
Ti Ti4 1 0.0000 0.5000 0.0000 1
Si Si5 2 0.2462 0.2773 0.7271 1
Si Si6 2 0.2557 0.8530 0.7206 1
O O7 2 0.0748 0.8287 0.6133 1
O O8 2 0.0833 0.3629 0.6121 1
O O9 2 0.1626 0.3255 0.8851 1
O O10 2 0.1743 0.0543 0.7614 1
O O11 2 0.1972 0.7122 0.8748 1
O O12 2 0.2455 0.4642 0.1109 1
O O13 2 0.3986 0.9904 0.0512 1
O O14 2 0.4617 0.1472 0.3428 1
O O15 2 0.4661 0.6868 0.3166 1
]
|
0.262
|
0.317
|
0.1315
|
0.217
|
MP
|
CaHfO3
|
data_[Ca4Hf4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7682]
_cell_length_b [8.0169]
_cell_length_c [5.5808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaHfO3]
_chemical_formula_sum '[Ca4 Hf4 O12]'
_cell_volume [258.0751]
_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 0.0511 0.2500 0.9869 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2011 0.5540 0.1985 1
O O3 4 0.0373 0.7500 0.6022 1
]
|
4.486
|
0.0
|
0.6461
|
0.0
|
MP
|
Te2W
|
data_[Te4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5529]
_cell_length_b [3.5529]
_cell_length_c [15.1173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Te2W]
_chemical_formula_sum '[Te4 W2]'
_cell_volume [165.2594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.3333 0.6667 0.8706 1
W W1 2 0.3333 0.6667 0.2500 1
]
|
0.939
|
0.034
|
0.3036
|
0.0402
|
MP
|
SmTmO3
|
data_[Sm4Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9930]
_cell_length_b [8.4033]
_cell_length_c [5.7313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmTmO3]
_chemical_formula_sum '[Sm4 Tm4 O12]'
_cell_volume [288.6300]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0527 0.2500 0.9832 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1903 0.5719 0.1872 1
O O3 4 0.0670 0.7500 0.6353 1
]
|
4.921
|
0.052
|
0.6691
|
0.056
|
MP
|
LiFe2(SiO4)2
|
data_[Li6Fe12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [10.9074]
_cell_length_b [10.9074]
_cell_length_c [11.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiFe2(SiO4)2]
_chemical_formula_sum '[Li6 Fe12 Si12 O48]'
_cell_volume [1220.7434]
_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 0.0000 0.0000 0.1667 1
Li Li1 3 0.0000 0.5000 0.3333 1
Fe Fe2 6 0.0000 0.2533 0.8333 1
Fe Fe3 6 0.2510 0.5020 0.5000 1
Si Si4 6 0.0000 0.2461 0.3333 1
Si Si5 6 0.2480 0.4960 0.0000 1
O O6 12 0.0787 0.1936 0.2426 1
O O7 12 0.1014 0.3990 0.9318 1
O O8 12 0.1061 0.3970 0.3963 1
O O9 12 0.2074 0.5890 0.0839 1
]
|
0.019
|
0.119
|
0.0176
|
0.106
|
MP
|
CaAsO5
|
data_[Ca8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.5613]
_cell_length_b [8.6294]
_cell_length_c [15.3257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaAsO5]
_chemical_formula_sum '[Ca8 As8 O40]'
_cell_volume [867.7483]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1386 0.3087 0.9636 1
As As1 8 0.1343 0.0499 0.1125 1
O O2 8 0.0304 0.1989 0.4070 1
O O3 8 0.0383 0.1304 0.6150 1
O O4 8 0.0440 0.4700 0.2139 1
O O5 8 0.1840 0.4371 0.5311 1
O O6 8 0.2372 0.4037 0.7140 1
]
|
2.061
|
0.405
|
0.4618
|
0.2569
|
MP
|
Sr20P12Br3O48F
|
data_[Sr20P12Br3O48F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.0684]
_cell_length_b [10.0684]
_cell_length_c [14.5028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Sr20P12Br3O48F]
_chemical_formula_sum '[Sr20 P12 Br3 O48 F1]'
_cell_volume [1273.2335]
_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
[
Sr Sr0 6 0.0014 0.7499 0.3793 1
Sr Sr1 6 0.0032 0.7422 0.8751 1
Sr Sr2 2 0.3333 0.6667 0.2507 1
Sr Sr3 2 0.3333 0.6667 0.7500 1
Sr Sr4 2 0.3333 0.6667 0.4994 1
Sr Sr5 2 0.3333 0.6667 0.9998 1
P P6 6 0.0330 0.6242 0.6252 1
P P7 6 0.0337 0.6252 0.1256 1
Br Br8 2 0.0000 0.0000 0.2533 1
Br Br9 1 0.0000 0.0000 0.0000 1
O O10 6 0.0833 0.7319 0.5394 1
O O11 6 0.0841 0.7295 0.2124 1
O O12 6 0.0849 0.7286 0.7119 1
O O13 6 0.0850 0.7296 0.0387 1
O O14 6 0.1225 0.5343 0.6237 1
O O15 6 0.1241 0.5359 0.1253 1
O O16 6 0.1423 0.4900 0.8749 1
O O17 6 0.1429 0.4894 0.3755 1
F F18 1 0.0000 0.0000 0.5000 1
]
|
4.949
|
0.01
|
0.6706
|
0.0152
|
MP
|
ZnH4(IO4)2
|
data_[Zn2H8I4O16]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9901]
_cell_length_b [6.7560]
_cell_length_c [10.9895]
_cell_angle_alpha [99.1016]
_cell_angle_beta [91.4999]
_cell_angle_gamma [91.2992]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH4(IO4)2]
_chemical_formula_sum '[Zn2 H8 I4 O16]'
_cell_volume [365.5608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
H H2 2 0.2128 0.3619 0.0070 1
H H3 2 0.2907 0.3481 0.5519 1
H H4 2 0.4408 0.2229 0.0436 1
H H5 2 0.4478 0.2045 0.4475 1
I I6 2 0.1100 0.7113 0.7292 1
I I7 2 0.3572 0.7712 0.2286 1
O O8 2 0.1518 0.5653 0.1438 1
O O9 2 0.2021 0.7917 0.3790 1
O O10 2 0.2031 0.9857 0.1684 1
O O11 2 0.2457 0.7948 0.8873 1
O O12 2 0.2587 0.9033 0.6450 1
O O13 2 0.2669 0.2390 0.4785 1
O O14 2 0.2916 0.2285 0.9821 1
O O15 2 0.3483 0.5150 0.6798 1
]
|
3.291
|
0.012
|
0.5703
|
0.0176
|
MP
|
Li2Fe3WO8
|
data_[Li8Fe12W4O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5604]
_cell_length_b [8.5962]
_cell_length_c [8.6135]
_cell_angle_alpha [89.8691]
_cell_angle_beta [89.7190]
_cell_angle_gamma [89.6699]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe3WO8]
_chemical_formula_sum '[Li8 Fe12 W4 O32]'
_cell_volume [633.8252]
_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 0.0039 0.5015 0.4967 1
Li Li1 1 0.2458 0.2502 0.2479 1
Li Li2 1 0.2560 0.7477 0.7516 1
Li Li3 1 0.4957 0.5017 0.9964 1
Li Li4 1 0.5036 0.9963 0.5017 1
Li Li5 1 0.7453 0.2438 0.7514 1
Li Li6 1 0.7512 0.7517 0.2526 1
Li Li7 1 0.9988 0.0035 0.0014 1
Fe Fe8 1 0.1184 0.8673 0.3754 1
Fe Fe9 1 0.1300 0.6185 0.1407 1
Fe Fe10 1 0.1360 0.3739 0.8800 1
Fe Fe11 1 0.3725 0.6233 0.3755 1
Fe Fe12 1 0.3735 0.3864 0.6318 1
Fe Fe13 1 0.3809 0.1267 0.8733 1
Fe Fe14 1 0.6137 0.6333 0.6242 1
Fe Fe15 1 0.6236 0.8781 0.8747 1
Fe Fe16 1 0.6316 0.1226 0.1145 1
Fe Fe17 1 0.8634 0.8793 0.6194 1
Fe Fe18 1 0.8753 0.1203 0.3709 1
Fe Fe19 1 0.8826 0.3670 0.1263 1
W W20 1 0.1303 0.1206 0.6252 1
W W21 1 0.3759 0.8760 0.1257 1
W W22 1 0.6207 0.3760 0.3714 1
W W23 1 0.8754 0.6277 0.8762 1
O O24 1 0.1019 0.6163 0.8777 1
O O25 1 0.1122 0.1295 0.3991 1
O O26 1 0.1131 0.3868 0.1098 1
O O27 1 0.1141 0.8980 0.6330 1
O O28 1 0.1262 0.1382 0.8538 1
O O29 1 0.1324 0.3557 0.6378 1
O O30 1 0.1343 0.6285 0.3601 1
O O31 1 0.1486 0.8610 0.1160 1
O O32 1 0.3523 0.1337 0.6169 1
O O33 1 0.3649 0.3670 0.8598 1
O O34 1 0.3658 0.6427 0.1286 1
O O35 1 0.3723 0.8678 0.3511 1
O O36 1 0.3793 0.0992 0.1279 1
O O37 1 0.3858 0.6123 0.6152 1
O O38 1 0.3912 0.8801 0.8927 1
O O39 1 0.3961 0.3755 0.3825 1
O O40 1 0.6048 0.8671 0.1066 1
O O41 1 0.6134 0.0988 0.8769 1
O O42 1 0.6165 0.3872 0.6053 1
O O43 1 0.6242 0.6050 0.3891 1
O O44 1 0.6353 0.8631 0.6444 1
O O45 1 0.6363 0.3819 0.1475 1
O O46 1 0.6372 0.1502 0.3787 1
O O47 1 0.6448 0.6363 0.8660 1
O O48 1 0.8549 0.3681 0.3661 1
O O49 1 0.8628 0.8558 0.8680 1
O O50 1 0.8680 0.6349 0.6468 1
O O51 1 0.8710 0.1399 0.1414 1
O O52 1 0.8787 0.3984 0.8849 1
O O53 1 0.8806 0.8907 0.3918 1
O O54 1 0.8826 0.6191 0.1036 1
O O55 1 0.8944 0.1176 0.6165 1
]
|
1.039
|
0.055
|
0.3219
|
0.0585
|
MP
|
TlF
|
data_[Tl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3864]
_cell_length_b [5.8174]
_cell_length_c [5.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl4 F4]'
_cell_volume [194.5789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2422 0.0022 0.2500 1
F F1 4 0.1426 0.5764 0.2500 1
]
|
3.205
|
0.0
|
0.564
|
0.0
|
MP
|
Fe5O3F7
|
data_[Fe10O6F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7693]
_cell_length_b [15.6000]
_cell_length_c [4.7836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe5O3F7]
_chemical_formula_sum '[Fe10 O6 F14]'
_cell_volume [355.8922]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5019 0.0987 0.4895 1
Fe Fe1 2 0.5337 0.2916 0.5114 1
Fe Fe2 2 0.9717 0.2046 0.0185 1
Fe Fe3 2 0.9794 0.3991 0.9740 1
Fe Fe4 1 0.0389 0.0000 0.9529 1
Fe Fe5 1 0.5166 0.5000 0.5208 1
O O6 2 0.6768 0.1964 0.3198 1
O O7 2 0.7995 0.3036 0.8099 1
O O8 1 0.3264 0.0000 0.6596 1
O O9 1 0.8164 0.5000 0.8089 1
F F10 2 0.1962 0.1027 0.1961 1
F F11 2 0.2003 0.3084 0.2171 1
F F12 2 0.2904 0.1993 0.7080 1
F F13 2 0.3029 0.3940 0.6989 1
F F14 2 0.6988 0.3958 0.3005 1
F F15 2 0.7927 0.1015 0.7959 1
F F16 1 0.2021 0.5000 0.1985 1
F F17 1 0.7109 0.0000 0.2803 1
]
|
1.129
|
0.09
|
0.3374
|
0.0857
|
MP
|
CaClF
|
data_[Ca2Cl2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9145]
_cell_length_b [3.9145]
_cell_length_c [6.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CaClF]
_chemical_formula_sum '[Ca2 Cl2 F2]'
_cell_volume [106.1219]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.8057 1
Cl Cl1 2 0.0000 0.5000 0.3554 1
F F2 2 0.0000 0.0000 0.0000 1
]
|
5.67
|
0.0
|
0.7048
|
0.0
|
MP
|
H4CSIN2
|
data_[H32C8S8I8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.9444]
_cell_length_b [5.3921]
_cell_length_c [10.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4CSIN2]
_chemical_formula_sum '[H32 C8 S8 I8 N16]'
_cell_volume [1116.4620]
_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
[
H H0 8 0.0526 0.4839 0.6635 1
H H1 8 0.0633 0.2870 0.0503 1
H H2 8 0.1130 0.1231 0.7112 1
H H3 8 0.1856 0.1232 0.6912 1
C C4 8 0.1301 0.4343 0.6158 1
S S5 8 0.1769 0.4102 0.0465 1
I I6 4 0.0000 0.0538 0.7500 1
I I7 4 0.2500 0.2500 0.5000 1
N N8 8 0.0789 0.4444 0.1124 1
N N9 8 0.1436 0.2075 0.6749 1
]
|
2.232
|
0.058
|
0.4797
|
0.061
|
MP
|
CoBi(CO)3
|
data_[Co16Bi16C48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [14.8727]
_cell_length_b [14.8727]
_cell_length_c [10.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CoBi(CO)3]
_chemical_formula_sum '[Co16 Bi16 C48 O48]'
_cell_volume [2361.1077]
_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
[
Co Co0 16 0.0000 0.1484 0.8537 1
Bi Bi1 16 0.0000 0.1115 0.1108 1
C C2 32 0.0926 0.2199 0.8768 1
C C3 16 0.0000 0.1283 0.6910 1
O O4 32 0.1506 0.2283 0.3610 1
O O5 16 0.0000 0.1220 0.5823 1
]
|
1.109
|
0.384
|
0.334
|
0.2478
|
MP
|
H4BrN
|
data_[H4Br1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [4.0616]
_cell_length_b [4.0616]
_cell_length_c [4.0616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [H4BrN]
_chemical_formula_sum '[H4 Br1 N1]'
_cell_volume [67.0025]
_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
[
H H0 4 0.1480 0.1480 0.8520 1
Br Br1 1 0.5000 0.5000 0.5000 1
N N2 1 0.0000 0.0000 0.0000 1
]
|
4.036
|
0.001
|
0.62
|
0.0024
|
MP
|
Na2BrCl
|
data_[Na6Br3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1511]
_cell_length_b [4.1511]
_cell_length_c [20.3411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na2BrCl]
_chemical_formula_sum '[Na6 Br3 Cl3]'
_cell_volume [303.5555]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.2536 1
Br Br1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
]
|
4.223
|
0.006
|
0.6311
|
0.0101
|
MP
|
Cs2GaAuF6
|
data_[Cs8Ga4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0224]
_cell_length_b [9.0224]
_cell_length_c [9.0224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2GaAuF6]
_chemical_formula_sum '[Cs8 Ga4 Au4 F24]'
_cell_volume [734.4553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2155 1
]
|
0.963
|
0.138
|
0.3081
|
0.1185
|
MP
|
Li2CaGeO4
|
data_[Li4Ca2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.1591]
_cell_length_b [5.1591]
_cell_length_c [6.8304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2CaGeO4]
_chemical_formula_sum '[Li4 Ca2 Ge2 O8]'
_cell_volume [181.8004]
_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 0.0000 0.5000 0.2500 1
Ca Ca1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2037 0.7963 0.1446 1
]
|
4.114
|
0.0
|
0.6247
|
0.0
|
MP
|
BiF3
|
data_[Bi4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7650]
_cell_length_b [5.7650]
_cell_length_c [5.7650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BiF3]
_chemical_formula_sum '[Bi4 F12]'
_cell_volume [191.5993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
F F2 4 0.0000 0.0000 0.5000 1
]
|
3.966
|
0.271
|
0.6157
|
0.1943
|
MP
|
Na2NdCuCl6
|
data_[Na8Nd4Cu4Cl24]
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
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4258]
_cell_length_b [10.4258]
_cell_length_c [10.4258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2NdCuCl6]
_chemical_formula_sum '[Na8 Nd4 Cu4 Cl24]'
_cell_volume [1133.2720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2597 1
]
|
1.418
|
0.19
|
0.3821
|
0.1503
|
MP
|
MgTiN2
|
data_[Mg3Ti3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0300]
_cell_length_b [3.0300]
_cell_length_c [15.0355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgTiN2]
_chemical_formula_sum '[Mg3 Ti3 N6]'
_cell_volume [119.5485]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
Ti Ti1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.2431 1
]
|
0.365
|
0.0
|
0.1659
|
0.0
|
MP
|
Li2Mn5(PO4)4
|
data_[Li2Mn5P4O16]
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 [P-1]
_cell_length_a [5.3519]
_cell_length_b [8.2757]
_cell_length_c [8.3755]
_cell_angle_alpha [111.3701]
_cell_angle_beta [90.2155]
_cell_angle_gamma [102.1363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn5(PO4)4]
_chemical_formula_sum '[Li2 Mn5 P4 O16]'
_cell_volume [336.4108]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3917 0.9376 0.7035 1
Mn Mn1 2 0.1006 0.2561 0.7844 1
Mn Mn2 2 0.3554 0.5907 0.3319 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
P P4 2 0.1315 0.2067 0.4248 1
P P5 2 0.3809 0.7033 0.9719 1
O O6 2 0.0791 0.0299 0.2637 1
O O7 2 0.1251 0.7702 0.4915 1
O O8 2 0.2436 0.6796 0.1305 1
O O9 2 0.2624 0.3637 0.3790 1
O O10 2 0.2644 0.8247 0.9053 1
O O11 2 0.3192 0.1843 0.5571 1
O O12 2 0.3306 0.2069 0.9617 1
O O13 2 0.3516 0.5151 0.8302 1
]
|
3.098
|
0.052
|
0.5559
|
0.056
|
MP
|
RbB3Te2O9
|
data_[Rb2B6Te4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.2465]
_cell_length_b [5.6952]
_cell_length_c [13.5636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbB3Te2O9]
_chemical_formula_sum '[Rb2 B6 Te4 O18]'
_cell_volume [467.5639]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.3241 0.2500 1
B B1 4 0.1991 0.1569 0.9423 1
B B2 2 0.5000 0.1607 0.7500 1
Te Te3 4 0.2973 0.2948 0.5646 1
O O4 4 0.0206 0.3002 0.9047 1
O O5 4 0.1640 0.0863 0.4498 1
O O6 4 0.3802 0.0362 0.6648 1
O O7 4 0.4044 0.2580 0.9702 1
O O8 2 0.5000 0.3985 0.7500 1
]
|
3.459
|
0.096
|
0.5823
|
0.09
|
MP
|
Cs3Y(PO4)2
|
data_[Cs12Y4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.3698]
_cell_length_b [10.5303]
_cell_length_c [10.7314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cs3Y(PO4)2]
_chemical_formula_sum '[Cs12 Y4 P8 O32]'
_cell_volume [1117.5968]
_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 2 0.0104 0.8131 0.2949 1
Cs Cs1 2 0.0345 0.4627 0.1652 1
Cs Cs2 2 0.2750 0.7514 0.0655 1
Cs Cs3 2 0.2790 0.3321 0.5191 1
Cs Cs4 2 0.3320 0.2123 0.9553 1
Cs Cs5 2 0.4778 0.9142 0.7221 1
Y Y6 2 0.1582 0.6663 0.6613 1
Y Y7 2 0.3441 0.0224 0.3389 1
P P8 2 0.0994 0.1418 0.1527 1
P P9 2 0.1324 0.0112 0.5759 1
P P10 2 0.3629 0.6782 0.4254 1
P P11 2 0.3982 0.5383 0.8436 1
O O12 2 0.0113 0.5611 0.5020 1
O O13 2 0.0223 0.6615 0.7917 1
O O14 2 0.0610 0.1949 0.0127 1
O O15 2 0.1115 0.8730 0.6217 1
O O16 2 0.1427 0.9977 0.1598 1
O O17 2 0.1970 0.0960 0.6949 1
O O18 2 0.2211 0.0070 0.4818 1
O O19 2 0.2296 0.2088 0.2452 1
O O20 2 0.2664 0.4738 0.7530 1
O O21 2 0.2780 0.6869 0.5212 1
O O22 2 0.2929 0.5947 0.3068 1
O O23 2 0.3625 0.6848 0.8298 1
O O24 2 0.3868 0.8152 0.3788 1
O O25 2 0.4329 0.4954 0.9866 1
O O26 2 0.4796 0.0122 0.2098 1
O O27 2 0.4946 0.1226 0.4997 1
]
|
4.589
|
0.0
|
0.6517
|
0.0
|
MP
|
KBa2IO6
|
data_[K4Ba8I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7457]
_cell_length_b [8.7457]
_cell_length_c [8.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KBa2IO6]
_chemical_formula_sum '[K4 Ba8 I4 O24]'
_cell_volume [668.9361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Ba Ba1 8 0.2500 0.2500 0.2500 1
I I2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2176 1
]
|
2.779
|
0.0
|
0.5302
|
0.0
|
MP
|
SbSI
|
data_[Sb4S4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.1505]
_cell_length_b [10.7029]
_cell_length_c [4.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SbSI]
_chemical_formula_sum '[Sb4 S4 I4]'
_cell_volume [405.7763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1044 0.1222 0.2810 1
S S1 4 0.1500 0.9598 0.7673 1
I I2 4 0.0098 0.6822 0.2610 1
]
|
1.663
|
0.003
|
0.4152
|
0.0058
|
MP
|
NaInAs2O7
|
data_[Na8In8As16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4507]
_cell_length_b [8.8955]
_cell_length_c [14.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaInAs2O7]
_chemical_formula_sum '[Na8 In8 As16 O56]'
_cell_volume [1242.0729]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0968 0.1387 0.6193 1
In In1 8 0.1387 0.2674 0.1404 1
As As2 8 0.1238 0.4572 0.9243 1
As As3 8 0.1687 0.0786 0.3655 1
O O4 8 0.0219 0.0939 0.3930 1
O O5 8 0.0227 0.4637 0.1500 1
O O6 8 0.0912 0.2968 0.9791 1
O O7 8 0.1749 0.0953 0.8166 1
O O8 8 0.1939 0.4004 0.5187 1
O O9 8 0.1981 0.2285 0.3013 1
O O10 8 0.2436 0.4319 0.8693 1
]
|
2.357
|
0.0
|
0.492
|
0.0
|
MP
|
Li2TiFeO4
|
data_[Li16Ti8Fe8O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4806]
_cell_length_b [5.9814]
_cell_length_c [10.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2TiFeO4]
_chemical_formula_sum '[Li16 Ti8 Fe8 O32]'
_cell_volume [618.4386]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.2496 0.7500 1
Li Li2 4 0.0000 0.5000 0.0000 1
Li Li3 4 0.2500 0.2500 0.0000 1
Ti Ti4 8 0.2437 0.4891 0.7402 1
Fe Fe5 4 0.0000 0.2508 0.2500 1
Fe Fe6 4 0.2500 0.2500 0.5000 1
O O7 8 0.1299 0.2593 0.6360 1
O O8 8 0.1314 0.0001 0.8615 1
O O9 8 0.1386 0.4860 0.3677 1
O O10 8 0.1401 0.2475 0.1364 1
]
|
1.398
|
0.045
|
0.3793
|
0.0501
|
MP
|
ScH6Br3N2
|
data_[Sc4H24Br12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3467]
_cell_length_b [10.3389]
_cell_length_c [11.5841]
_cell_angle_alpha [105.4883]
_cell_angle_beta [90.7770]
_cell_angle_gamma [109.7048]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScH6Br3N2]
_chemical_formula_sum '[Sc4 H24 Br12 N8]'
_cell_volume [793.0677]
_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
[
Sc Sc0 2 0.1677 0.7988 0.1975 1
Sc Sc1 2 0.3122 0.2226 0.3035 1
H H2 2 0.0692 0.8374 0.4347 1
H H3 2 0.0832 0.7209 0.9452 1
H H4 2 0.1499 0.8969 0.9952 1
H H5 2 0.1553 0.7054 0.4071 1
H H6 2 0.2808 0.6447 0.6660 1
H H7 2 0.2829 0.5563 0.1508 1
H H8 2 0.3071 0.8733 0.4446 1
H H9 2 0.3171 0.8214 0.9755 1
H H10 2 0.3642 0.5453 0.5609 1
H H11 2 0.3711 0.5329 0.7001 1
H H12 2 0.4412 0.6735 0.0955 1
H H13 2 0.4621 0.6906 0.2413 1
Br Br14 2 0.0135 0.0122 0.7568 1
Br Br15 2 0.1265 0.4022 0.3455 1
Br Br16 2 0.1446 0.4221 0.8616 1
Br Br17 2 0.3357 0.2205 0.5325 1
Br Br18 2 0.3427 0.2285 0.0777 1
Br Br19 2 0.4915 0.9715 0.7420 1
N N20 2 0.1771 0.8045 0.3959 1
N N21 2 0.1820 0.8107 0.0041 1
N N22 2 0.3621 0.6630 0.1676 1
N N23 2 0.3905 0.6041 0.6502 1
]
|
3.08
|
0.0
|
0.5545
|
0.0
|
MP
|
Cs2SiAs2
|
data_[Cs8Si4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.7400]
_cell_length_b [14.7002]
_cell_length_c [6.5221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2SiAs2]
_chemical_formula_sum '[Cs8 Si4 As8]'
_cell_volume [742.0869]
_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 0.1683 0.8549 0.5000 1
Si Si1 4 0.0000 0.5000 0.2500 1
As As2 8 0.1527 0.5910 0.5000 1
]
|
1.035
|
0.0
|
0.3212
|
0.0
|
MP
|
K3SnIrCl8
|
data_[K6Sn2Ir2Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.6859]
_cell_length_b [9.7349]
_cell_length_c [8.0487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3SnIrCl8]
_chemical_formula_sum '[K6 Sn2 Ir2 Cl16]'
_cell_volume [758.9284]
_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 0.2410 0.3734 0.9348 1
K K1 2 0.0000 0.8622 0.0035 1
Sn Sn2 2 0.0000 0.0960 0.5205 1
Ir Ir3 2 0.0000 0.3105 0.3415 1
Cl Cl4 4 0.1878 0.0669 0.7156 1
Cl Cl5 4 0.2464 0.3138 0.3364 1
Cl Cl6 2 0.0000 0.1884 0.0862 1
Cl Cl7 2 0.0000 0.4374 0.5970 1
Cl Cl8 2 0.0000 0.5259 0.1827 1
Cl Cl9 2 0.0000 0.8568 0.4263 1
]
|
1.594
|
0.032
|
0.4063
|
0.0383
|
MP
|
KNa2LiTi2Fe2(SiO3)8
|
data_[K4Na8Li4Ti8Fe8Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.5862]
_cell_length_b [12.8099]
_cell_length_c [10.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KNa2LiTi2Fe2(SiO3)8]
_chemical_formula_sum '[K4 Na8 Li4 Ti8 Fe8 Si32 O96]'
_cell_volume [1938.7818]
_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 0.4989 0.0829 0.2549 1
Na Na1 4 0.2390 0.2980 0.2105 1
Na Na2 4 0.2634 0.2017 0.8120 1
Li Li3 4 0.0027 0.0642 0.2651 1
Ti Ti4 4 0.0888 0.0510 0.6223 1
Ti Ti5 4 0.3430 0.3262 0.6104 1
Fe Fe6 4 0.1613 0.1823 0.4072 1
Fe Fe7 4 0.4113 0.4408 0.3928 1
Si Si8 4 0.0229 0.2719 0.0882 1
Si Si9 4 0.1053 0.1459 0.9229 1
Si Si10 4 0.1457 0.4060 0.5664 1
Si Si11 4 0.2283 0.4772 0.8952 1
Si Si12 4 0.2698 0.0267 0.1164 1
Si Si13 4 0.3553 0.0959 0.4476 1
Si Si14 4 0.3936 0.3526 0.0846 1
Si Si15 4 0.4782 0.2323 0.9216 1
O O16 4 0.0394 0.3754 0.4802 1
O O17 4 0.0436 0.1692 0.4389 1
O O18 4 0.0505 0.0431 0.9353 1
O O19 4 0.0677 0.2523 0.9689 1
O O20 4 0.1038 0.2896 0.2457 1
O O21 4 0.1082 0.1635 0.7648 1
O O22 4 0.1224 0.0512 0.2471 1
O O23 4 0.1577 0.4498 0.7267 1
O O24 4 0.1640 0.4929 0.9815 1
O O25 4 0.2056 0.0720 0.6065 1
O O26 4 0.2126 0.1341 0.0443 1
O O27 4 0.2143 0.3102 0.5842 1
O O28 4 0.2889 0.3710 0.9566 1
O O29 4 0.2894 0.4202 0.4142 1
O O30 4 0.2938 0.1952 0.4395 1
O O31 4 0.3335 0.0040 0.0313 1
O O32 4 0.3398 0.0529 0.2847 1
O O33 4 0.3711 0.4315 0.7293 1
O O34 4 0.3877 0.3329 0.2366 1
O O35 4 0.3961 0.2168 0.7579 1
O O36 4 0.4259 0.2442 0.0303 1
O O37 4 0.4535 0.3243 0.5755 1
O O38 4 0.4571 0.4499 0.0772 1
O O39 4 0.4628 0.1196 0.5280 1
]
|
2.056
|
0.0
|
0.4613
|
0.0
|
MP
|
CsH4NF2
|
data_[Cs4H16N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3882]
_cell_length_b [4.2017]
_cell_length_c [13.7462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsH4NF2]
_chemical_formula_sum '[Cs4 H16 N4 F8]'
_cell_volume [426.7259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1103 0.2500 0.6437 1
H H1 8 0.1669 0.5452 0.9349 1
H H2 4 0.0120 0.7500 0.8618 1
H H3 4 0.2331 0.7500 0.8328 1
N N4 4 0.1406 0.7500 0.8922 1
F F5 4 0.1353 0.2500 0.2423 1
F F6 4 0.2447 0.7500 0.4948 1
]
|
5.745
|
0.004
|
0.7081
|
0.0073
|
MP
|
NaTh2(PO4)3
|
data_[Na4Th8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.5770]
_cell_length_b [6.8519]
_cell_length_c [8.2540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaTh2(PO4)3]
_chemical_formula_sum '[Na4 Th8 P12 O48]'
_cell_volume [974.1951]
_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 0.4900 0.0995 0.6304 1
Th Th1 4 0.1557 0.0878 0.0307 1
Th Th2 4 0.3488 0.4029 0.9587 1
P P3 4 0.0001 0.1004 0.7522 1
P P4 4 0.1900 0.4152 0.6819 1
P P5 4 0.3136 0.0896 0.3063 1
O O6 4 0.0220 0.2000 0.9232 1
O O7 4 0.0758 0.0129 0.2409 1
O O8 4 0.1371 0.4047 0.1541 1
O O9 4 0.1574 0.2468 0.5670 1
O O10 4 0.2037 0.3474 0.8681 1
O O11 4 0.2281 0.0543 0.3255 1
O O12 4 0.2758 0.4625 0.6676 1
O O13 4 0.3000 0.1440 0.1176 1
O O14 4 0.3524 0.2570 0.4153 1
O O15 4 0.3630 0.0966 0.8360 1
O O16 4 0.4310 0.4531 0.7397 1
O O17 4 0.4724 0.2567 0.1076 1
]
|
4.604
|
0.0
|
0.6525
|
0.0
|
MP
|
Li2Mo4O13
|
data_[Li6Mo12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4000]
_cell_length_b [8.7346]
_cell_length_c [11.7321]
_cell_angle_alpha [95.8831]
_cell_angle_beta [109.1396]
_cell_angle_gamma [95.8343]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mo4O13]
_chemical_formula_sum '[Li6 Mo12 O39]'
_cell_volume [800.4989]
_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 2 0.1861 0.0789 0.6347 1
Li Li1 2 0.2225 0.8772 0.3726 1
Li Li2 2 0.2978 0.5166 0.9979 1
Mo Mo3 2 0.0419 0.8239 0.0358 1
Mo Mo4 2 0.1145 0.4376 0.6360 1
Mo Mo5 2 0.1434 0.2305 0.3668 1
Mo Mo6 2 0.3544 0.1582 0.9707 1
Mo Mo7 2 0.4686 0.7898 0.6397 1
Mo Mo8 2 0.4943 0.5810 0.3650 1
O O9 2 0.0202 0.0782 0.3987 1
O O10 2 0.0324 0.7283 0.3867 1
O O11 2 0.0363 0.4085 0.4166 1
O O12 2 0.0676 0.2243 0.2110 1
O O13 2 0.1225 0.8563 0.1945 1
O O14 2 0.1431 0.6725 0.9979 1
O O15 2 0.1496 0.0049 0.9938 1
O O16 2 0.1845 0.2898 0.9989 1
O O17 2 0.1965 0.4838 0.7920 1
O O18 2 0.2756 0.2980 0.5916 1
O O19 2 0.2786 0.1264 0.8120 1
O O20 2 0.3237 0.9211 0.5955 1
O O21 2 0.3316 0.1078 0.3869 1
O O22 2 0.3316 0.5870 0.6165 1
O O23 2 0.3756 0.3985 0.4007 1
O O24 2 0.3973 0.7292 0.4230 1
O O25 2 0.4113 0.5682 0.2095 1
O O26 2 0.4534 0.1769 0.2016 1
O O27 2 0.4969 0.6732 0.9946 1
O O28 1 0.5000 0.0000 0.0000 1
]
|
2.433
|
0.011
|
0.4993
|
0.0164
|
MP
|
Pr3ReO8
|
data_[Pr12Re4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5695]
_cell_length_b [6.2408]
_cell_length_c [15.1466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr3ReO8]
_chemical_formula_sum '[Pr12 Re4 O32]'
_cell_volume [669.1567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1039 0.1883 0.6667 1
Pr Pr1 4 0.3392 0.7018 0.5536 1
Pr Pr2 4 0.4029 0.7373 0.7992 1
Re Re3 4 0.1795 0.2453 0.9091 1
O O4 4 0.0255 0.7064 0.2084 1
O O5 4 0.0292 0.1992 0.4782 1
O O6 4 0.1247 0.5475 0.4104 1
O O7 4 0.2469 0.5397 0.9038 1
O O8 4 0.3174 0.0301 0.1730 1
O O9 4 0.3285 0.1543 0.8320 1
O O10 4 0.3533 0.5302 0.1607 1
O O11 4 0.4052 0.2000 0.0157 1
]
|
1.818
|
0.0
|
0.4343
|
0.0
|
MP
|
FePNO4F
|
data_[Fe8P8N8O32F8]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9750]
_cell_length_b [6.3789]
_cell_length_c [10.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [FePNO4F]
_chemical_formula_sum '[Fe8 P8 N8 O32 F8]'
_cell_volume [901.2773]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1138 0.4987 0.0264 1
Fe Fe1 4 0.2484 0.7494 0.7756 1
P P2 4 0.0005 0.6689 0.7765 1
P P3 4 0.1845 0.0021 0.0275 1
N N4 4 0.0989 0.1981 0.5871 1
N N5 4 0.1185 0.7765 0.3317 1
O O6 4 0.0105 0.5272 0.8920 1
O O7 4 0.0138 0.4744 0.1625 1
O O8 4 0.0970 0.1913 0.2882 1
O O9 4 0.0974 0.8051 0.7612 1
O O10 4 0.1144 0.8095 0.0501 1
O O11 4 0.1158 0.1933 0.9999 1
O O12 4 0.2448 0.4558 0.4151 1
O O13 4 0.2461 0.5406 0.6407 1
F F14 4 0.2242 0.5319 0.9012 1
F F15 4 0.2247 0.4709 0.1540 1
]
|
0.016
|
0.812
|
0.0153
|
0.4016
|
MP
|
BaAlSiH
|
data_[Ba1Al1Si1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3342]
_cell_length_b [4.3342]
_cell_length_c [5.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaAlSiH]
_chemical_formula_sum '[Ba1 Al1 Si1 H1]'
_cell_volume [85.6151]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.9996 1
Al Al1 1 0.6667 0.3333 0.5348 1
Si Si2 1 0.3333 0.6667 0.4577 1
H H3 1 0.6667 0.3333 0.8651 1
]
|
0.709
|
0.0
|
0.2563
|
0.0
|
MP
|
Li3Mn5Cr2O12
|
data_[Li6Mn10Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0971]
_cell_length_b [9.1374]
_cell_length_c [10.0727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Mn5Cr2O12]
_chemical_formula_sum '[Li6 Mn10 Cr4 O24]'
_cell_volume [460.5271]
_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 0.2353 0.9185 0.7337 1
Li Li1 2 0.0000 0.0818 0.5000 1
Mn Mn2 4 0.2426 0.2415 0.7395 1
Mn Mn3 2 0.0000 0.4235 0.5000 1
Mn Mn4 2 0.0000 0.5834 0.0000 1
Mn Mn5 2 0.0000 0.9182 0.0000 1
Cr Cr6 2 0.0000 0.2496 0.0000 1
Cr Cr7 2 0.0000 0.7441 0.5000 1
O O8 4 0.1211 0.7585 0.8857 1
O O9 4 0.1239 0.2731 0.3868 1
O O10 4 0.1307 0.5812 0.3931 1
O O11 4 0.1383 0.4057 0.8940 1
O O12 4 0.1429 0.8965 0.3866 1
O O13 4 0.1466 0.0891 0.8902 1
]
|
0.054
|
0.18
|
0.04
|
0.1444
|
MP
|
BaB8O13
|
data_[Ba4B32O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [8.7552]
_cell_length_b [8.7552]
_cell_length_c [13.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [BaB8O13]
_chemical_formula_sum '[Ba4 B32 O52]'
_cell_volume [1022.0341]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.4607 0.0000 1
B B1 8 0.0702 0.2186 0.7480 1
B B2 8 0.1930 0.2625 0.2168 1
B B3 8 0.3671 0.4429 0.6101 1
B B4 4 0.1296 0.1296 0.3750 1
B B5 4 0.2821 0.2821 0.8750 1
O O6 8 0.0292 0.1507 0.6599 1
O O7 8 0.0404 0.2997 0.1975 1
O O8 8 0.1667 0.2391 0.4586 1
O O9 8 0.2137 0.2173 0.9665 1
O O10 8 0.2531 0.4508 0.8829 1
O O11 8 0.2917 0.3432 0.1573 1
O O12 4 0.4818 0.4818 0.3750 1
]
|
5.781
|
0.0
|
0.7097
|
0.0
|
MP
|
Na2Tl2B10O17
|
data_[Na8Tl8B40O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.1398]
_cell_length_b [6.5293]
_cell_length_c [11.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Tl2B10O17]
_chemical_formula_sum '[Na8 Tl8 B40 O68]'
_cell_volume [1548.9616]
_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 0.2332 0.0528 0.1847 1
Tl Tl1 8 0.0683 0.1932 0.0783 1
B B2 8 0.0548 0.3202 0.7360 1
B B3 8 0.1430 0.3310 0.6354 1
B B4 8 0.1528 0.1354 0.8410 1
B B5 8 0.1620 0.2289 0.4282 1
B B6 8 0.1812 0.4204 0.9991 1
O O7 8 0.0790 0.3907 0.6419 1
O O8 8 0.0840 0.1725 0.8185 1
O O9 8 0.1377 0.1894 0.5272 1
O O10 8 0.1655 0.0880 0.3392 1
O O11 8 0.1740 0.4722 0.1147 1
O O12 8 0.1789 0.2303 0.7471 1
O O13 8 0.1821 0.2170 0.9696 1
O O14 8 0.1848 0.4263 0.4132 1
O O15 4 0.0000 0.4075 0.7500 1
]
|
4.104
|
0.0
|
0.6241
|
0.0
|
MP
|
Ba2La2O5
|
data_[Ba8La8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6086]
_cell_length_b [17.4494]
_cell_length_c [6.6768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2La2O5]
_chemical_formula_sum '[Ba8 La8 O20]'
_cell_volume [769.9308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0344 0.6102 0.5197 1
La La1 4 0.0000 0.0000 0.0000 1
La La2 4 0.0508 0.7500 0.0518 1
O O3 8 0.0520 0.1397 0.0930 1
O O4 8 0.2119 0.0233 0.7128 1
O O5 4 0.0954 0.2500 0.6287 1
]
|
2.663
|
0.07
|
0.5202
|
0.0706
|
MP
|
Te2Pb3(ClO3)2
|
data_[Te8Pb12Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7760]
_cell_length_b [5.7066]
_cell_length_c [11.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te2Pb3(ClO3)2]
_chemical_formula_sum '[Te8 Pb12 Cl8 O24]'
_cell_volume [1032.4069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1026 0.5000 0.0524 1
Te Te1 4 0.1283 0.0000 0.5931 1
Pb Pb2 4 0.0211 0.0000 0.1999 1
Pb Pb3 4 0.1620 0.5000 0.3926 1
Pb Pb4 4 0.2388 0.5000 0.7975 1
Cl Cl5 4 0.0412 0.5000 0.7010 1
Cl Cl6 4 0.1828 0.0000 0.9001 1
O O7 8 0.1322 0.2660 0.1848 1
O O8 8 0.2098 0.2405 0.6149 1
O O9 4 0.0000 0.2845 0.0000 1
O O10 4 0.1043 0.0000 0.4185 1
]
|
2.559
|
0.0
|
0.5109
|
0.0
|
MP
|
SiO2
|
data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.7913]
_cell_length_b [8.7913]
_cell_length_c [5.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [388.1076]
_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 8 0.1750 0.8229 0.9812 1
O O1 8 0.0043 0.2033 0.9123 1
O O2 8 0.2040 0.2732 0.2885 1
]
|
5.725
|
0.012
|
0.7072
|
0.0176
|
MP
|
K2PtCl6
|
data_[K8Pt4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [9.9912]
_cell_length_b [9.9912]
_cell_length_c [9.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2PtCl6]
_chemical_formula_sum '[K8 Pt4 Cl24]'
_cell_volume [997.3755]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2351 1
]
|
1.857
|
0.0
|
0.4389
|
0.0
|
MP
|
LiB13C2
|
data_[Li4B52C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6752]
_cell_length_b [10.8399]
_cell_length_c [8.0428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiB13C2]
_chemical_formula_sum '[Li4 B52 C8]'
_cell_volume [494.7828]
_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 0.2500 0.3120 1
B B1 16 0.1641 0.0683 0.1553 1
B B2 16 0.2486 0.0708 0.9528 1
B B3 8 0.0000 0.0745 0.8179 1
B B4 8 0.0000 0.1661 0.0168 1
B B5 4 0.0000 0.2500 0.6408 1
C C6 8 0.0000 0.1188 0.6259 1
]
|
2.645
|
0.012
|
0.5186
|
0.0176
|
MP
|
Li7Mn10O20
|
data_[Li7Mn10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7167]
_cell_length_b [6.1242]
_cell_length_c [12.3420]
_cell_angle_alpha [94.3899]
_cell_angle_beta [92.1326]
_cell_angle_gamma [116.2548]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn10O20]
_chemical_formula_sum '[Li7 Mn10 O20]'
_cell_volume [385.1606]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1128 0.5567 0.4139 1
Li Li1 1 0.1814 0.1653 0.9911 1
Li Li2 1 0.3763 0.0261 0.7972 1
Li Li3 1 0.6130 0.5951 0.6424 1
Li Li4 1 0.6248 0.5181 0.4402 1
Li Li5 1 0.7444 0.8671 0.3285 1
Li Li6 1 0.9339 0.4196 0.7543 1
Mn Mn7 1 0.1589 0.1358 0.5100 1
Mn Mn8 1 0.1714 0.7069 0.6144 1
Mn Mn9 1 0.3086 0.9448 0.2517 1
Mn Mn10 1 0.4784 0.5826 0.8869 1
Mn Mn11 1 0.5005 0.5345 0.1596 1
Mn Mn12 1 0.6644 0.0992 0.0110 1
Mn Mn13 1 0.6708 0.1391 0.5197 1
Mn Mn14 1 0.8779 0.0005 0.7876 1
Mn Mn15 1 0.9589 0.6283 0.9947 1
Mn Mn16 1 0.9854 0.3046 0.2271 1
O O17 1 0.0105 0.3765 0.0597 1
O O18 1 0.0126 0.7651 0.7404 1
O O19 1 0.2245 0.2635 0.8334 1
O O20 1 0.2270 0.1761 0.1832 1
O O21 1 0.3187 0.8253 0.9667 1
O O22 1 0.3308 0.6393 0.2832 1
O O23 1 0.3381 0.5335 0.5316 1
O O24 1 0.3940 0.0679 0.6129 1
O O25 1 0.4271 0.1520 0.4091 1
O O26 1 0.5087 0.7424 0.7576 1
O O27 1 0.5733 0.4356 0.0128 1
O O28 1 0.6449 0.0235 0.1701 1
O O29 1 0.7373 0.2095 0.8597 1
O O30 1 0.8014 0.4953 0.2796 1
O O31 1 0.8164 0.4629 0.5687 1
O O32 1 0.8344 0.8549 0.9469 1
O O33 1 0.9063 0.7251 0.2261 1
O O34 1 0.9086 0.1069 0.6199 1
O O35 1 0.9174 0.1783 0.4076 1
O O36 1 0.9878 0.8062 0.4663 1
]
|
0.269
|
0.507
|
0.134
|
0.2985
|
MP
|
BaAsHO4
|
data_[Ba16As16H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7147]
_cell_length_b [10.0959]
_cell_length_c [19.7992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaAsHO4]
_chemical_formula_sum '[Ba16 As16 H16 O64]'
_cell_volume [1741.9773]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1239 0.1779 0.6256 1
Ba Ba1 8 0.1328 0.1826 0.3819 1
As As2 8 0.0204 0.0213 0.7933 1
As As3 8 0.2451 0.0761 0.0044 1
H H4 8 0.0831 0.6158 0.5002 1
H H5 8 0.2134 0.5755 0.7800 1
O O6 8 0.0624 0.5059 0.7856 1
O O7 8 0.0760 0.6264 0.3262 1
O O8 8 0.0800 0.1686 0.0056 1
O O9 8 0.0819 0.6212 0.6545 1
O O10 8 0.1562 0.5953 0.0782 1
O O11 8 0.1571 0.6022 0.9309 1
O O12 8 0.1822 0.1255 0.7751 1
O O13 8 0.2004 0.5970 0.5013 1
]
|
3.93
|
0.0
|
0.6134
|
0.0
|
MP
|
Nd3Ta(Cl3O2)2
|
data_[Nd6Ta2Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.9263]
_cell_length_b [12.9263]
_cell_length_c [3.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Nd3Ta(Cl3O2)2]
_chemical_formula_sum '[Nd6 Ta2 Cl12 O8]'
_cell_volume [572.5247]
_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
[
Nd Nd0 6 0.1151 0.3962 0.2500 1
Ta Ta1 2 0.3333 0.6667 0.7500 1
Cl Cl2 6 0.0698 0.6273 0.2500 1
Cl Cl3 6 0.1060 0.8568 0.7500 1
O O4 6 0.2002 0.5078 0.7500 1
O O5 2 0.3333 0.6667 0.2500 1
]
|
3.575
|
0.015
|
0.5903
|
0.021
|
MP
|
Ba2LaAg5S6
|
data_[Ba4La2Ag10S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1514]
_cell_length_b [4.2892]
_cell_length_c [11.3435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LaAg5S6]
_chemical_formula_sum '[Ba4 La2 Ag10 S12]'
_cell_volume [685.7347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2491 0.5000 0.2927 1
La La1 2 0.0000 0.5000 0.5000 1
Ag Ag2 4 0.0191 0.0000 0.2555 1
Ag Ag3 4 0.1486 0.5000 0.9648 1
Ag Ag4 2 0.0000 0.0000 0.0000 1
S S5 4 0.0863 0.5000 0.7422 1
S S6 4 0.1312 0.0000 0.4488 1
S S7 4 0.1574 0.0000 0.1012 1
]
|
1.465
|
0.0
|
0.3888
|
0.0
|
MP
|
Li3Nb2VO6
|
data_[Li6Nb4V2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6939]
_cell_length_b [2.9273]
_cell_length_c [6.1932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Nb2VO6]
_chemical_formula_sum '[Li6 Nb4 V2 O12]'
_cell_volume [238.4517]
_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 0.1593 0.5000 0.3403 1
Li Li1 2 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.1770 0.5000 0.8553 1
V V3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0111 0.5000 0.7364 1
O O5 4 0.1558 0.0000 0.0994 1
O O6 4 0.1595 0.0000 0.5898 1
]
|
0.498
|
0.087
|
0.2045
|
0.0835
|
MP
|
Cs2CeO3
|
data_[Cs16Ce8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8964]
_cell_length_b [13.2925]
_cell_length_c [14.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs2CeO3]
_chemical_formula_sum '[Cs16 Ce8 O24]'
_cell_volume [1340.0237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0540 0.8679 1
Cs Cs1 8 0.0000 0.1289 0.4177 1
Ce Ce2 8 0.0000 0.2381 0.6595 1
O O3 8 0.0000 0.0880 0.6320 1
O O4 8 0.0000 0.1590 0.0549 1
O O5 8 0.2500 0.2274 0.2500 1
]
|
1.929
|
0.063
|
0.4472
|
0.0651
|
MP
|
Bi7O5F11
|
data_[Bi14O10F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.5807]
_cell_length_b [5.6687]
_cell_length_c [9.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Bi7O5F11]
_chemical_formula_sum '[Bi14 O10 F22]'
_cell_volume [710.7897]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0684 0.4985 0.2129 1
Bi Bi1 4 0.1261 0.0869 0.9223 1
Bi Bi2 4 0.1939 0.5078 0.6391 1
Bi Bi3 2 0.0000 0.1074 0.5000 1
O O4 4 0.0584 0.2828 0.7242 1
O O5 4 0.1079 0.3728 0.4483 1
O O6 2 0.0000 0.3030 0.0000 1
F F7 4 0.0605 0.7698 0.7195 1
F F8 4 0.1449 0.1406 0.1898 1
F F9 4 0.1778 0.8577 0.4817 1
F F10 4 0.1938 0.4429 0.9658 1
F F11 4 0.2464 0.1437 0.7464 1
F F12 2 0.0000 0.8071 0.0000 1
]
|
3.907
|
0.0
|
0.612
|
0.0
|
MP
|
Li5B7S13
|
data_[Li40B56S104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.5913]
_cell_length_b [21.9162]
_cell_length_c [12.4412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5B7S13]
_chemical_formula_sum '[Li40 B56 S104]'
_cell_volume [3394.9520]
_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 0.0158 0.0063 0.9687 1
Li Li1 4 0.1034 0.2177 0.1073 1
Li Li2 4 0.1652 0.1366 0.7465 1
Li Li3 4 0.1662 0.3879 0.5823 1
Li Li4 4 0.2507 0.4678 0.3969 1
Li Li5 4 0.2621 0.0360 0.6135 1
Li Li6 4 0.2984 0.2469 0.5662 1
Li Li7 4 0.3254 0.3586 0.2404 1
Li Li8 4 0.3331 0.1097 0.4096 1
Li Li9 4 0.3989 0.2861 0.9149 1
B B10 4 0.0005 0.4756 0.7498 1
B B11 4 0.0010 0.2743 0.7521 1
B B12 4 0.0584 0.3747 0.9769 1
B B13 4 0.0805 0.1745 0.4204 1
B B14 4 0.0906 0.0753 0.2606 1
B B15 4 0.1049 0.7239 0.1336 1
B B16 4 0.1685 0.3760 0.8601 1
B B17 4 0.2209 0.4736 0.0748 1
B B18 4 0.2797 0.0267 0.9253 1
B B19 4 0.3314 0.8755 0.6399 1
B B20 4 0.3964 0.2233 0.3669 1
B B21 4 0.4084 0.4232 0.7406 1
B B22 4 0.4186 0.3271 0.5762 1
B B23 4 0.4419 0.1266 0.0232 1
S S24 4 0.0077 0.1227 0.0745 1
S S25 4 0.0079 0.3260 0.0429 1
S S26 4 0.0507 0.2232 0.6906 1
S S27 4 0.0560 0.4270 0.6874 1
S S28 4 0.1126 0.5267 0.9091 1
S S29 4 0.1184 0.3232 0.9249 1
S S30 4 0.1725 0.4241 0.1449 1
S S31 4 0.1771 0.2232 0.6050 1
S S32 4 0.1785 0.0264 0.2518 1
S S33 4 0.1826 0.1259 0.4402 1
S S34 4 0.2154 0.9248 0.4739 1
S S35 4 0.2223 0.3267 0.7981 1
S S36 4 0.2775 0.1739 0.1995 1
S S37 4 0.2853 0.4246 0.0268 1
S S38 4 0.3164 0.3743 0.5592 1
S S39 4 0.3214 0.4736 0.7497 1
S S40 4 0.3223 0.7234 0.8938 1
S S41 4 0.3272 0.0774 0.8547 1
S S42 4 0.3824 0.8222 0.5769 1
S S43 4 0.3890 0.0268 0.5894 1
S S44 4 0.4439 0.9273 0.8115 1
S S45 4 0.4540 0.2769 0.3174 1
S S46 4 0.4913 0.1758 0.9561 1
S S47 4 0.4923 0.6252 0.4257 1
S S48 4 0.4989 0.4772 0.7514 1
S S49 4 0.4998 0.7270 0.2466 1
]
|
3.586
|
0.0
|
0.5911
|
0.0
|
MP
|
Ta2CrNO5
|
data_[Ta8Cr4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.6839]
_cell_length_b [6.7337]
_cell_length_c [9.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ta2CrNO5]
_chemical_formula_sum '[Ta8 Cr4 N4 O20]'
_cell_volume [417.7946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.3320 1
Ta Ta1 4 0.0000 0.5000 0.1565 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
Cr Cr3 2 0.0000 0.5000 0.5000 1
N N4 4 0.1959 0.5000 0.0000 1
O O5 8 0.0000 0.1956 0.1736 1
O O6 8 0.1993 0.5000 0.3357 1
O O7 4 0.0000 0.1936 0.5000 1
]
|
1.206
|
0.13
|
0.35
|
0.1133
|
MP
|
La3BeBiS7
|
data_[La6Be2Bi2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3117]
_cell_length_b [10.3117]
_cell_length_c [6.2803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3BeBiS7]
_chemical_formula_sum '[La6 Be2 Bi2 S14]'
_cell_volume [578.3292]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1363 0.3977 0.7474 1
Be Be1 2 0.3333 0.6667 0.1597 1
Bi Bi2 2 0.0000 0.0000 0.0100 1
S S3 6 0.0870 0.2549 0.2766 1
S S4 6 0.1173 0.5967 0.0276 1
S S5 2 0.3333 0.6667 0.5075 1
]
|
1.619
|
0.112
|
0.4095
|
0.1012
|
MP
|
Li2MnCrO4
|
data_[Li2Mn1Cr1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2497]
_cell_length_b [2.9248]
_cell_length_c [5.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2MnCrO4]
_chemical_formula_sum '[Li2 Mn1 Cr1 O4]'
_cell_volume [75.1522]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.0000 0.5000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Cr Cr3 1 0.0000 0.0000 0.0000 1
O O4 2 0.2128 0.0000 0.7392 1
O O5 2 0.2418 0.5000 0.2306 1
]
|
0.93
|
0.054
|
0.3019
|
0.0577
|
MP
|
NaNbN2
|
data_[Na3Nb3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1502]
_cell_length_b [3.1502]
_cell_length_c [17.1545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaNbN2]
_chemical_formula_sum '[Na3 Nb3 N6]'
_cell_volume [147.4308]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Nb Nb1 3 0.0000 0.0000 0.0000 1
N N2 6 0.0000 0.0000 0.2684 1
]
|
0.81
|
0.013
|
0.278
|
0.0188
|
MP
|
AlTlBr4
|
data_[Al4Tl4Br16]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.3064]
_cell_length_b [7.6336]
_cell_length_c [13.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AlTlBr4]
_chemical_formula_sum '[Al4 Tl4 Br16]'
_cell_volume [917.9394]
_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 0.2852 0.2156 0.5456 1
Tl Tl1 2 0.0000 0.0989 0.7500 1
Tl Tl2 2 0.5000 0.3704 0.2500 1
Br Br3 4 0.1659 0.4208 0.6260 1
Br Br4 4 0.2036 0.2500 0.3658 1
Br Br5 4 0.2181 0.0630 0.0889 1
Br Br6 4 0.4606 0.2657 0.9008 1
]
|
4.1
|
0.0
|
0.6238
|
0.0
|
MP
|
Y3Mg2WS8
|
data_[Y9Mg6W3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8387]
_cell_length_b [7.8387]
_cell_length_c [18.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y3Mg2WS8]
_chemical_formula_sum '[Y9 Mg6 W3 S24]'
_cell_volume [992.6666]
_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
[
Y Y0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1253 1
W W2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0236 0.5118 0.2446 1
S S4 6 0.0000 0.0000 0.2549 1
]
|
0.083
|
0.164
|
0.0558
|
0.1348
|
MP
|
IN2O4F5
|
data_[I2N4O8F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9942]
_cell_length_b [8.0504]
_cell_length_c [9.9579]
_cell_angle_alpha [110.3774]
_cell_angle_beta [97.7593]
_cell_angle_gamma [90.4475]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [IN2O4F5]
_chemical_formula_sum '[I2 N4 O8 F10]'
_cell_volume [371.2162]
_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
[
I I0 2 0.0332 0.1827 0.8007 1
N N1 2 0.1182 0.2885 0.4863 1
N N2 2 0.4228 0.6117 0.6672 1
O O3 2 0.0631 0.8260 0.5266 1
O O4 2 0.1344 0.3543 0.3896 1
O O5 2 0.2929 0.3402 0.6035 1
O O6 2 0.4689 0.6615 0.7883 1
F F7 2 0.1053 0.7511 0.0246 1
F F8 2 0.1584 0.6169 0.2160 1
F F9 2 0.1896 0.0053 0.8720 1
F F10 2 0.3081 0.9595 0.2684 1
F F11 2 0.3247 0.3468 0.9188 1
]
|
1.469
|
0.049
|
0.3894
|
0.0535
|
MP
|
SbNCl8O
|
data_[Sb8N8Cl64O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9687]
_cell_length_b [11.6533]
_cell_length_c [23.0261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbNCl8O]
_chemical_formula_sum '[Sb8 N8 Cl64 O8]'
_cell_volume [2867.0023]
_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 4 0.0751 0.6257 0.8709 1
Sb Sb1 4 0.4126 0.6090 0.6418 1
N N2 4 0.0843 0.0929 0.8785 1
N N3 4 0.4306 0.1494 0.6044 1
Cl Cl4 4 0.0174 0.7171 0.1240 1
Cl Cl5 4 0.0348 0.2100 0.5616 1
Cl Cl6 4 0.0858 0.2015 0.7075 1
Cl Cl7 4 0.1102 0.5648 0.1288 1
Cl Cl8 4 0.1339 0.5012 0.8002 1
Cl Cl9 4 0.1444 0.0277 0.9563 1
Cl Cl10 4 0.1900 0.5128 0.9502 1
Cl Cl11 4 0.2275 0.7343 0.3722 1
Cl Cl12 4 0.2599 0.0308 0.1407 1
Cl Cl13 4 0.3012 0.7157 0.5593 1
Cl Cl14 4 0.3517 0.7410 0.7085 1
Cl Cl15 4 0.3952 0.2028 0.3632 1
Cl Cl16 4 0.4239 0.2021 0.5248 1
Cl Cl17 4 0.4278 0.0425 0.7767 1
Cl Cl18 4 0.4722 0.0199 0.9218 1
Cl Cl19 4 0.4802 0.0470 0.3774 1
O O20 4 0.0985 0.0384 0.8384 1
O O21 4 0.4001 0.2144 0.6365 1
]
|
1.777
|
0.0
|
0.4294
|
0.0
|
MP
|
PdPb2F6
|
data_[Pd4Pb8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.0202]
_cell_length_b [6.0036]
_cell_length_c [5.9987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [PdPb2F6]
_chemical_formula_sum '[Pd4 Pb8 F24]'
_cell_volume [612.9601]
_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
[
Pd Pd0 4 0.0000 0.0000 0.0000 1
Pb Pb1 8 0.1620 0.0000 0.5000 1
F F2 16 0.0845 0.1654 0.1662 1
F F3 8 0.2500 0.2432 0.7500 1
]
|
1.133
|
0.0
|
0.3381
|
0.0
|
MP
|
LiFeF3
|
data_[Li6Fe6F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5556]
_cell_length_b [6.6751]
_cell_length_c [8.8048]
_cell_angle_alpha [90.5838]
_cell_angle_beta [104.5747]
_cell_angle_gamma [96.8097]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li6 Fe6 F18]'
_cell_volume [369.9424]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0247 0.8996 0.2979 1
Li Li1 2 0.2052 0.3056 0.0209 1
Li Li2 2 0.3481 0.4421 0.7434 1
Fe Fe3 2 0.2435 0.3583 0.4186 1
Fe Fe4 2 0.2924 0.8116 0.0002 1
Fe Fe5 2 0.4256 0.9364 0.6677 1
F F6 2 0.0534 0.8305 0.0981 1
F F7 2 0.1041 0.3070 0.5919 1
F F8 2 0.1610 0.8934 0.7518 1
F F9 2 0.1779 0.4099 0.2041 1
F F10 2 0.2874 0.5282 0.9174 1
F F11 2 0.2949 0.0379 0.4284 1
F F12 2 0.4137 0.6312 0.5859 1
F F13 2 0.4237 0.1273 0.0856 1
F F14 2 0.4930 0.7793 0.2393 1
]
|
3.132
|
0.082
|
0.5585
|
0.0798
|
MP
|
H8PtO6
|
data_[H16Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5729]
_cell_length_b [5.5783]
_cell_length_c [7.3371]
_cell_angle_alpha [87.9683]
_cell_angle_beta [87.1144]
_cell_angle_gamma [82.9611]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H8PtO6]
_chemical_formula_sum '[H16 Pt2 O12]'
_cell_volume [225.9858]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0440 0.9774 0.5189 1
H H1 1 0.1080 0.3685 0.6481 1
H H2 1 0.1272 0.7501 0.2444 1
H H3 1 0.1456 0.8294 0.7974 1
H H4 1 0.1592 0.4784 0.3385 1
H H5 1 0.3729 0.1288 0.1454 1
H H6 1 0.4105 0.2427 0.9015 1
H H7 1 0.4242 0.4611 0.5106 1
H H8 1 0.5222 0.8517 0.1525 1
H H9 1 0.5486 0.5441 0.0063 1
H H10 1 0.6008 0.9262 0.8259 1
H H11 1 0.7547 0.6077 0.6204 1
H H12 1 0.7904 0.6375 0.4067 1
H H13 1 0.8272 0.1554 0.2864 1
H H14 1 0.8652 0.2464 0.7441 1
H H15 1 0.9719 0.0426 0.0203 1
Pt Pt16 1 0.0021 0.4919 0.0001 1
Pt Pt17 1 0.4918 0.0155 0.4966 1
O O18 1 0.0437 0.6004 0.2594 1
O O19 1 0.1300 0.8085 0.9342 1
O O20 1 0.1831 0.8724 0.5770 1
O O21 1 0.3032 0.3486 0.4920 1
O O22 1 0.3458 0.3249 0.0170 1
O O23 1 0.3998 0.9642 0.2308 1
O O24 1 0.5832 0.0796 0.7502 1
O O25 1 0.6609 0.6705 0.0007 1
O O26 1 0.6641 0.6640 0.5086 1
O O27 1 0.8092 0.1441 0.4261 1
O O28 1 0.8634 0.1833 0.0775 1
O O29 1 0.9546 0.3943 0.7393 1
]
|
1.407
|
0.084
|
0.3806
|
0.0813
|
MP
|
Ag5PSeO4
|
data_[Ag10P2Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.9853]
_cell_length_b [6.9853]
_cell_length_c [7.3635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ag5PSeO4]
_chemical_formula_sum '[Ag10 P2 Se2 O8]'
_cell_volume [359.2974]
_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 8 0.2193 0.2807 0.1957 1
Ag Ag1 2 0.0000 0.5000 0.4697 1
P P2 2 0.0000 0.0000 0.5000 1
Se Se3 2 0.0000 0.5000 0.0005 1
O O4 8 0.0000 0.1837 0.6232 1
]
|
0.308
|
0.0
|
0.1474
|
0.0
|
MP
|
LiCrSiO4
|
data_[Li4Cr4Si4O16]
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 [P4_322]
_cell_length_a [5.6992]
_cell_length_b [5.6992]
_cell_length_c [8.0485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiCrSiO4]
_chemical_formula_sum '[Li4 Cr4 Si4 O16]'
_cell_volume [261.4244]
_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 0.2201 0.0000 1
Cr Cr1 4 0.2351 0.5000 0.2500 1
Si Si2 4 0.2552 0.2552 0.6250 1
O O3 8 0.0156 0.2602 0.7391 1
O O4 8 0.2598 0.4957 0.5009 1
]
|
2.812
|
0.044
|
0.5329
|
0.0492
|
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