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 | K10Co4O9 | data_[K10Co4O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8167]
_cell_length_b [9.1391]
_cell_length_c [9.1712]
_cell_angle_alpha [119.1836]
_cell_angle_beta [109.6480]
_cell_angle_gamma [91.5039]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K10Co4O9]
_chemical_formula_sum '[K10 Co4 O9]'
_cell_volume [457.0418]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0577 0.5992 0.3403 1
K K1 1 0.0881 0.2223 0.9380 1
K K2 1 0.2628 0.0504 0.5105 1
K K3 1 0.4500 0.0701 0.1782 1
K K4 1 0.4580 0.4902 0.6762 1
K K5 1 0.5501 0.5149 0.3284 1
K K6 1 0.5568 0.9384 0.8146 1
K K7 1 0.7404 0.9328 0.4738 1
K K8 1 0.9086 0.7783 0.0664 1
K K9 1 0.9239 0.4010 0.6544 1
Co Co10 1 0.0375 0.7879 0.7421 1
Co Co11 1 0.3728 0.6748 0.0653 1
Co Co12 1 0.6603 0.3478 0.9540 1
Co Co13 1 0.9641 0.2149 0.2611 1
O O14 1 0.1352 0.9277 0.6820 1
O O15 1 0.2275 0.3119 0.3004 1
O O16 1 0.2632 0.7064 0.8692 1
O O17 1 0.3096 0.7490 0.2620 1
O O18 1 0.6238 0.5777 0.0751 1
O O19 1 0.6730 0.2357 0.7331 1
O O20 1 0.7171 0.2671 0.1168 1
O O21 1 0.7709 0.6899 0.6965 1
O O22 1 0.8741 0.0872 0.3376 1
] | 0.341 | 0.0 | 0.1583 | 0.0 |
MP | Li3Co2P5O16 | data_[Li6Co4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0577]
_cell_length_b [6.9320]
_cell_length_c [18.2016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Co2P5O16]
_chemical_formula_sum '[Li6 Co4 P10 O32]'
_cell_volume [637.5952]
_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 0.2602 0.3278 0.5343 1
Li Li1 2 0.5000 0.0208 0.2500 1
Co Co2 4 0.2674 0.1732 0.0894 1
P P3 4 0.2271 0.1257 0.9136 1
P P4 4 0.2612 0.4683 0.3757 1
P P5 2 0.0000 0.2451 0.2500 1
O O6 4 0.0618 0.0815 0.5710 1
O O7 4 0.0814 0.3829 0.4317 1
O O8 4 0.1774 0.1341 0.2009 1
O O9 4 0.1934 0.3874 0.2947 1
O O10 4 0.1986 0.3116 0.8569 1
O O11 4 0.3788 0.0230 0.3701 1
O O12 4 0.3829 0.2036 0.9817 1
O O13 4 0.4443 0.4474 0.1079 1
] | 3.282 | 0.018 | 0.5697 | 0.0243 |
MP | KAs2F7 | data_[K4As8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1191]
_cell_length_b [7.4678]
_cell_length_c [8.9675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAs2F7]
_chemical_formula_sum '[K4 As8 F28]'
_cell_volume [697.3504]
_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 0.0781 0.6548 0.7235 1
As As1 4 0.2256 0.1807 0.6599 1
As As2 4 0.4036 0.6704 0.6287 1
F F3 4 0.0663 0.1797 0.0996 1
F F4 4 0.1330 0.0048 0.7065 1
F F5 4 0.1771 0.1259 0.4515 1
F F6 4 0.2360 0.7023 0.5179 1
F F7 4 0.3663 0.0058 0.6964 1
F F8 4 0.3713 0.6213 0.8055 1
F F9 4 0.3902 0.0604 0.0664 1
] | 4.776 | 0.0 | 0.6617 | 0.0 |
MP | SrLi2Nb2O7 | data_[Sr2Li4Nb4O14]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0130]
_cell_length_b [4.0130]
_cell_length_c [18.4188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrLi2Nb2O7]
_chemical_formula_sum '[Sr2 Li4 Nb4 O14]'
_cell_volume [296.6225]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.5000 0.2500 1
Nb Nb2 4 0.0000 0.0000 0.3844 1
O O3 8 0.0000 0.5000 0.1054 1
O O4 4 0.0000 0.0000 0.2812 1
O O5 2 0.0000 0.0000 0.5000 1
] | 1.467 | 0.016 | 0.3891 | 0.0221 |
MP | Ho(IO3)3 | data_[Ho4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7733]
_cell_length_b [6.0226]
_cell_length_c [16.5651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho(IO3)3]
_chemical_formula_sum '[Ho4 I12 O36]'
_cell_volume [794.5252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1451 0.7196 0.6034 1
I I1 4 0.0749 0.6891 0.8547 1
I I2 4 0.3553 0.1482 0.0212 1
I I3 4 0.4190 0.0959 0.3012 1
O O4 4 0.0608 0.5559 0.1925 1
O O5 4 0.0940 0.1004 0.1711 1
O O6 4 0.1128 0.6181 0.9690 1
O O7 4 0.1257 0.1226 0.9881 1
O O8 4 0.3433 0.6823 0.7564 1
O O9 4 0.3435 0.0856 0.3895 1
O O10 4 0.3523 0.5715 0.4408 1
O O11 4 0.3608 0.5057 0.1350 1
O O12 4 0.3924 0.5306 0.6187 1
] | 3.411 | 0.0 | 0.579 | 0.0 |
MP | Bi2PbSe4 | data_[Bi6Pb3Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2451]
_cell_length_b [4.2451]
_cell_length_c [40.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi2PbSe4]
_chemical_formula_sum '[Bi6 Pb3 Se12]'
_cell_volume [627.1533]
_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
[
Bi Bi0 6 0.0000 0.0000 0.4277 1
Pb Pb1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.1324 1
Se Se3 6 0.0000 0.0000 0.2869 1
] | 0.455 | 0.0 | 0.1926 | 0.0 |
MP | BaBeF4 | data_[Ba4Be4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9767]
_cell_length_b [5.4055]
_cell_length_c [7.1435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBeF4]
_chemical_formula_sum '[Ba4 Be4 F16]'
_cell_volume [346.6241]
_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 0.1874 0.2500 0.1547 1
Be Be1 4 0.0540 0.2500 0.6910 1
F F2 8 0.0790 0.0151 0.8184 1
F F3 4 0.1095 0.7500 0.3768 1
F F4 4 0.1747 0.2500 0.5354 1
] | 7.556 | 0.0 | 0.7778 | 0.0 |
MP | LiInSe2 | data_[Li3In3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9589]
_cell_length_b [3.9589]
_cell_length_c [19.6052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiInSe2]
_chemical_formula_sum '[Li3 In3 Se6]'
_cell_volume [266.0999]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
In In1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2485 1
] | 0.838 | 0.082 | 0.2838 | 0.0798 |
MP | K2Na3InO4 | data_[K8Na12In4O16]
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
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.3816]
_cell_length_b [9.6584]
_cell_length_c [7.6395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [K2Na3InO4]
_chemical_formula_sum '[K8 Na12 In4 O16]'
_cell_volume [692.2273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2540 1
K K1 4 0.2311 0.2644 0.0000 1
Na Na2 8 0.0182 0.8498 0.2520 1
Na Na3 4 0.2375 0.9263 0.0000 1
In In4 4 0.2277 0.1292 0.5000 1
O O5 8 0.1995 0.0177 0.2673 1
O O6 4 0.0587 0.2787 0.5000 1
O O7 4 0.0690 0.7236 0.0000 1
] | 2.066 | 0.0 | 0.4623 | 0.0 |
MP | LiV4OF11 | data_[Li1V4O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2143]
_cell_length_b [5.5015]
_cell_length_c [7.6325]
_cell_angle_alpha [94.4153]
_cell_angle_beta [90.3426]
_cell_angle_gamma [90.7956]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV4OF11]
_chemical_formula_sum '[Li1 V4 O1 F11]'
_cell_volume [218.2752]
_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 0.0055 0.5779 0.1897 1
V V1 1 0.0024 0.0020 0.5038 1
V V2 1 0.0083 0.0220 0.0008 1
V V3 1 0.4837 0.4852 0.9967 1
V V4 1 0.5042 0.4987 0.4998 1
O O5 1 0.1959 0.3076 0.0548 1
F F6 1 0.1137 0.9871 0.7432 1
F F7 1 0.1871 0.6831 0.4287 1
F F8 1 0.2787 0.7900 0.0679 1
F F9 1 0.3093 0.1938 0.4454 1
F F10 1 0.3950 0.5071 0.7432 1
F F11 1 0.6324 0.4977 0.2529 1
F F12 1 0.6920 0.8080 0.5508 1
F F13 1 0.6950 0.1871 0.9370 1
F F14 1 0.8044 0.6943 0.9702 1
F F15 1 0.8143 0.3119 0.5545 1
F F16 1 0.8930 0.9932 0.2579 1
] | 1.047 | 0.044 | 0.3233 | 0.0492 |
MP | CsNb4Cl11 | data_[Cs2Nb8Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [16.2962]
_cell_length_b [7.0545]
_cell_length_c [7.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsNb4Cl11]
_chemical_formula_sum '[Cs2 Nb8 Cl22]'
_cell_volume [823.5218]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2500 0.5000 0.4817 1
Nb Nb1 4 0.0000 0.2138 0.0000 1
Nb Nb2 4 0.1409 0.0000 0.8821 1
Cl Cl3 8 0.0771 0.2492 0.6972 1
Cl Cl4 4 0.0827 0.5000 0.1297 1
Cl Cl5 4 0.0858 0.0000 0.2013 1
Cl Cl6 4 0.2500 0.2302 0.0124 1
Cl Cl7 2 0.2500 0.0000 0.6103 1
] | 0.51 | 0.0 | 0.2077 | 0.0 |
MP | Cs3InP2 | data_[Cs24In8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8752]
_cell_length_b [13.1148]
_cell_length_c [16.0542]
_cell_angle_alpha [80.9743]
_cell_angle_beta [81.4912]
_cell_angle_gamma [70.7642]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3InP2]
_chemical_formula_sum '[Cs24 In8 P16]'
_cell_volume [1928.4489]
_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 2 0.0433 0.4847 0.2005 1
Cs Cs1 2 0.0603 0.8993 0.9156 1
Cs Cs2 2 0.1113 0.8355 0.4853 1
Cs Cs3 2 0.1481 0.2319 0.6752 1
Cs Cs4 2 0.2124 0.9636 0.2469 1
Cs Cs5 2 0.2185 0.6926 0.1146 1
Cs Cs6 2 0.2351 0.6713 0.7350 1
Cs Cs7 2 0.2698 0.2290 0.3545 1
Cs Cs8 2 0.4036 0.3331 0.8211 1
Cs Cs9 2 0.4121 0.9855 0.8114 1
Cs Cs10 2 0.4577 0.3521 0.0858 1
Cs Cs11 2 0.4788 0.3646 0.5386 1
In In12 2 0.0835 0.3559 0.0092 1
In In13 2 0.1351 0.5145 0.4275 1
In In14 2 0.3367 0.1062 0.0128 1
In In15 2 0.3615 0.9764 0.5619 1
P P16 2 0.0885 0.5484 0.5835 1
P P17 2 0.1437 0.2077 0.9017 1
P P18 2 0.1514 0.9566 0.6594 1
P P19 2 0.1898 0.5244 0.9612 1
P P20 2 0.1987 0.2184 0.1415 1
P P21 2 0.3404 0.5211 0.3195 1
P P22 2 0.3935 0.8911 0.0389 1
P P23 2 0.4657 0.9200 0.4135 1
] | 0.71 | 0.0 | 0.2565 | 0.0 |
MP | ZrW2O11 | data_[Zr8W16O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [11.6506]
_cell_length_b [11.6506]
_cell_length_c [12.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [ZrW2O11]
_chemical_formula_sum '[Zr8 W16 O88]'
_cell_volume [1722.0803]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.2562 1
W W1 16 0.0342 0.8327 0.4785 1
O O2 16 0.0002 0.1020 0.6161 1
O O3 16 0.0005 0.3196 0.5103 1
O O4 16 0.0070 0.1733 0.8264 1
O O5 16 0.1502 0.1568 0.4397 1
O O6 16 0.1690 0.3147 0.2257 1
O O7 8 0.0000 0.0000 0.4320 1
] | 0.004 | 0.447 | 0.0051 | 0.2746 |
MP | MgH2 | data_[Mg2H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5119]
_cell_length_b [4.5119]
_cell_length_c [3.0157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg2 H4]'
_cell_volume [61.3916]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1959 0.8041 0.5000 1
] | 3.71 | 0.0 | 0.5993 | 0.0 |
MP | HgAs3H12C4S6N | data_[Hg8As24H96C32S48N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.0051]
_cell_length_b [7.3268]
_cell_length_c [27.1359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgAs3H12C4S6N]
_chemical_formula_sum '[Hg8 As24 H96 C32 S48 N8]'
_cell_volume [3777.4868]
_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
[
Hg Hg0 8 0.2331 0.0916 0.9466 1
As As1 8 0.2063 0.3936 0.4329 1
As As2 8 0.2082 0.4754 0.8087 1
As As3 8 0.2379 0.4872 0.1853 1
H H4 8 0.0040 0.3307 0.5743 1
H H5 8 0.0115 0.0932 0.9390 1
H H6 8 0.0129 0.1331 0.1224 1
H H7 8 0.0202 0.3055 0.8184 1
H H8 8 0.0341 0.0174 0.3304 1
H H9 8 0.0512 0.4236 0.6534 1
H H10 8 0.0577 0.0746 0.1792 1
H H11 8 0.0654 0.2114 0.8959 1
H H12 8 0.0699 0.2582 0.7006 1
H H13 8 0.1153 0.0295 0.5853 1
H H14 8 0.1250 0.2706 0.5963 1
H H15 8 0.1468 0.1087 0.6441 1
C C16 8 0.0124 0.1993 0.9106 1
C C17 8 0.0170 0.0324 0.1522 1
C C18 8 0.0343 0.2944 0.6697 1
C C19 8 0.1115 0.1385 0.6126 1
S S20 8 0.1311 0.4025 0.3615 1
S S21 8 0.1517 0.1615 0.4693 1
S S22 8 0.1580 0.3806 0.2415 1
S S23 8 0.1617 0.3795 0.9788 1
S S24 8 0.1633 0.1868 0.7945 1
S S25 8 0.1858 0.3360 0.1230 1
N N26 8 0.0376 0.1487 0.6309 1
] | 2.193 | 0.051 | 0.4757 | 0.0552 |
MP | CaTe | data_[Ca4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3972]
_cell_length_b [6.3972]
_cell_length_c [6.3972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaTe]
_chemical_formula_sum '[Ca4 Te4]'
_cell_volume [261.8035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
] | 1.554 | 0.0 | 0.401 | 0.0 |
MP | Na3AuS2 | data_[Na18Au6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.7196]
_cell_length_b [7.7196]
_cell_length_c [16.7794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na3AuS2]
_chemical_formula_sum '[Na18 Au6 S12]'
_cell_volume [865.9549]
_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
[
Na Na0 18 0.0000 0.2841 0.7500 1
Au Au1 6 0.0000 0.0000 0.0000 1
S S2 12 0.0000 0.0000 0.1387 1
] | 2.308 | 0.0 | 0.4873 | 0.0 |
MP | Li2Si5Ni5O16 | data_[Li2Si5Ni5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9256]
_cell_length_b [7.0079]
_cell_length_c [10.0630]
_cell_angle_alpha [89.2373]
_cell_angle_beta [89.9675]
_cell_angle_gamma [89.9514]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Si5Ni5O16]
_chemical_formula_sum '[Li2 Si5 Ni5 O16]'
_cell_volume [347.3186]
_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 0.3398 0.5034 0.3382 1
Li Li1 1 0.8172 0.9975 0.1434 1
Si Si2 1 0.1799 0.7660 0.5925 1
Si Si3 1 0.3036 0.9880 0.3362 1
Si Si4 1 0.3329 0.7410 0.0985 1
Si Si5 1 0.6850 0.2586 0.9091 1
Si Si6 1 0.7975 0.2325 0.4068 1
Ni Ni7 1 0.1917 0.0125 0.8557 1
Ni Ni8 1 0.1955 0.5165 0.8474 1
Ni Ni9 1 0.6900 0.9995 0.6616 1
Ni Ni10 1 0.6968 0.4979 0.6442 1
Ni Ni11 1 0.8171 0.4960 0.1517 1
O O12 1 0.1211 0.1722 0.3815 1
O O13 1 0.2086 0.5485 0.1647 1
O O14 1 0.2126 0.9328 0.1847 1
O O15 1 0.2303 0.7633 0.9439 1
O O16 1 0.2651 0.7957 0.4317 1
O O17 1 0.2934 0.9528 0.6695 1
O O18 1 0.3035 0.5662 0.6519 1
O O19 1 0.3542 0.2643 0.8822 1
O O20 1 0.6240 0.0527 0.3398 1
O O21 1 0.6583 0.7511 0.1171 1
O O22 1 0.7236 0.4349 0.3404 1
O O23 1 0.7350 0.2417 0.5653 1
O O24 1 0.7713 0.2491 0.0641 1
O O25 1 0.7970 0.0612 0.8405 1
O O26 1 0.8053 0.4499 0.8314 1
O O27 1 0.8496 0.7541 0.6060 1
] | 2.983 | 0.096 | 0.5469 | 0.09 |
MP | LiGa2Ag | data_[Li2Ga4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5613]
_cell_length_b [10.6423]
_cell_length_c [15.0144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiGa2Ag]
_chemical_formula_sum '[Li2 Ga4 Ag2]'
_cell_volume [1687.5641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.2424 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.011 | 1.352 | 0.0114 | 0.5373 |
MP | Li12CrGa11O24 | data_[Li12Cr1Ga11O24]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4790]
_cell_length_b [8.2011]
_cell_length_c [9.8614]
_cell_angle_alpha [78.8820]
_cell_angle_beta [86.6743]
_cell_angle_gamma [65.4527]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li12CrGa11O24]
_chemical_formula_sum '[Li12 Cr1 Ga11 O24]'
_cell_volume [539.7046]
_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 0.0098 0.5555 0.5695 1
Li Li1 1 0.1492 0.6115 0.2648 1
Li Li2 1 0.2354 0.9423 0.6819 1
Li Li3 1 0.2616 0.5544 0.8222 1
Li Li4 1 0.3448 0.8872 0.2375 1
Li Li5 1 0.4849 0.9429 0.9327 1
Li Li6 1 0.5692 0.2756 0.3485 1
Li Li7 1 0.5948 0.8877 0.4875 1
Li Li8 1 0.6792 0.2206 0.9040 1
Li Li9 1 0.8205 0.2759 0.5995 1
Li Li10 1 0.9023 0.6089 0.0153 1
Li Li11 1 0.9283 0.2219 0.1537 1
Cr Cr12 1 0.3986 0.6102 0.5157 1
Ga Ga13 1 0.0712 0.2781 0.8474 1
Ga Ga14 1 0.0970 0.8886 0.9855 1
Ga Ga15 1 0.1797 0.2234 0.4030 1
Ga Ga16 1 0.3209 0.2761 0.0976 1
Ga Ga17 1 0.4336 0.2195 0.6522 1
Ga Ga18 1 0.5127 0.5569 0.0699 1
Ga Ga19 1 0.6567 0.6086 0.7653 1
Ga Ga20 1 0.7358 0.9451 0.1811 1
Ga Ga21 1 0.7659 0.5535 0.3187 1
Ga Ga22 1 0.8462 0.8907 0.7363 1
Ga Ga23 1 0.9811 0.9481 0.4291 1
O O24 1 0.0233 0.7533 0.8843 1
O O25 1 0.0725 0.3412 0.0205 1
O O26 1 0.1132 0.0725 0.3158 1
O O27 1 0.1330 0.7001 0.4418 1
O O28 1 0.2071 0.0253 0.8625 1
O O29 1 0.2081 0.3883 0.7228 1
O O30 1 0.2817 0.7360 0.1257 1
O O31 1 0.2983 0.3427 0.2712 1
O O32 1 0.3564 0.0865 0.5512 1
O O33 1 0.4075 0.6722 0.6908 1
O O34 1 0.4476 0.4044 0.9831 1
O O35 1 0.4789 0.0252 0.1132 1
O O36 1 0.5403 0.7183 0.3905 1
O O37 1 0.5523 0.3501 0.5318 1
O O38 1 0.6153 0.0681 0.7938 1
O O39 1 0.6326 0.6749 0.9386 1
O O40 1 0.6897 0.4198 0.2177 1
O O41 1 0.7329 0.0113 0.3531 1
O O42 1 0.7804 0.7382 0.6498 1
O O43 1 0.8145 0.3581 0.7801 1
O O44 1 0.8725 0.6923 0.1952 1
O O45 1 0.8730 0.0541 0.0578 1
O O46 1 0.9493 0.4024 0.4592 1
O O47 1 0.9663 0.0079 0.6045 1
] | 1.498 | 0.049 | 0.3934 | 0.0535 |
MP | Ba6Na2Ta2Mn2O17 | data_[Ba12Na4Ta4Mn4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9810]
_cell_length_b [5.9810]
_cell_length_c [30.3812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba6Na2Ta2Mn2O17]
_chemical_formula_sum '[Ba12 Na4 Ta4 Mn4 O34]'
_cell_volume [941.2037]
_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 0.3333 0.6667 0.1803 1
Ba Ba1 4 0.3333 0.6667 0.5901 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Na Na4 4 0.0000 0.0000 0.1249 1
Ta Ta5 4 0.3333 0.6667 0.7017 1
Mn Mn6 4 0.3333 0.6667 0.0520 1
O O7 12 0.1749 0.3498 0.6698 1
O O8 12 0.1776 0.3552 0.0725 1
O O9 6 0.0310 0.5155 0.7500 1
O O10 4 0.3333 0.6667 0.5038 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | Dy(BiO2)3 | data_[Dy6Bi18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1451]
_cell_length_b [10.1451]
_cell_length_c [11.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Dy(BiO2)3]
_chemical_formula_sum '[Dy6 Bi18 O36]'
_cell_volume [1028.5243]
_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
[
Dy Dy0 3 0.0000 0.0000 0.0000 1
Dy Dy1 3 0.0000 0.0000 0.5000 1
Bi Bi2 18 0.0401 0.7774 0.7093 1
O O3 18 0.0286 0.8238 0.8964 1
O O4 18 0.0288 0.8452 0.3714 1
] | 2.004 | 0.045 | 0.4556 | 0.0501 |
MP | CaTb2O4 | data_[Ca8Tb16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.7242]
_cell_length_b [9.7242]
_cell_length_c [9.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaTb2O4]
_chemical_formula_sum '[Ca8 Tb16 O32]'
_cell_volume [919.5210]
_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 0.0000 0.0000 0.5000 1
Tb Tb1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1123 0.1123 0.8877 1
] | 3.872 | 0.048 | 0.6098 | 0.0526 |
MP | Cs2U3P6(HO5)4 | data_[Cs4U6P12H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.8797]
_cell_length_b [5.6908]
_cell_length_c [7.7495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2U3P6(HO5)4]
_chemical_formula_sum '[Cs4 U6 P12 H8 O40]'
_cell_volume [1126.9378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1688 0.5000 0.5788 1
U U1 4 0.1794 0.0000 0.0778 1
U U2 2 0.0000 0.5000 0.5000 1
P P3 4 0.0673 0.0000 0.3167 1
P P4 4 0.0849 0.5000 0.9434 1
P P5 4 0.2440 0.5000 0.1880 1
H H6 4 0.0359 0.0000 0.1508 1
H H7 4 0.0508 0.5000 0.0680 1
O O8 8 0.0527 0.2240 0.4115 1
O O9 8 0.1175 0.2746 0.9685 1
O O10 8 0.2204 0.2781 0.2655 1
O O11 4 0.0486 0.5000 0.7632 1
O O12 4 0.1247 0.0000 0.2933 1
O O13 4 0.1954 0.0000 0.7758 1
O O14 4 0.2295 0.5000 0.9852 1
] | 0.236 | 0.0 | 0.122 | 0.0 |
MP | Fe3Ni2Te(PO4)6 | data_[Fe9Ni6Te3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6746]
_cell_length_b [8.6746]
_cell_length_c [20.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe3Ni2Te(PO4)6]
_chemical_formula_sum '[Fe9 Ni6 Te3 P18 O72]'
_cell_volume [1349.4618]
_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
[
Fe Fe0 3 0.0000 0.0000 0.3565 1
Fe Fe1 3 0.0000 0.0000 0.6448 1
Fe Fe2 3 0.0000 0.0000 0.8551 1
Ni Ni3 3 0.0000 0.0000 0.5008 1
Ni Ni4 3 0.0000 0.0000 0.9947 1
Te Te5 3 0.0000 0.0000 0.1440 1
P P6 9 0.0016 0.3037 0.2524 1
P P7 9 0.0437 0.6734 0.4174 1
O O8 9 0.0078 0.1974 0.3092 1
O O9 9 0.0095 0.8071 0.8117 1
O O10 9 0.0138 0.1796 0.9256 1
O O11 9 0.0139 0.8338 0.4258 1
O O12 9 0.1221 0.4546 0.8532 1
O O13 9 0.1400 0.6749 0.3562 1
O O14 9 0.1673 0.4897 0.2430 1
O O15 9 0.1678 0.6839 0.7403 1
] | 0.075 | 0.046 | 0.0516 | 0.0509 |
MP | AgN3 | data_[Ag4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.8273]
_cell_length_b [5.8273]
_cell_length_c [6.0257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AgN3]
_chemical_formula_sum '[Ag4 N12]'
_cell_volume [204.6158]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.2500 1
N N1 8 0.1441 0.3559 0.5000 1
N N2 4 0.0000 0.5000 0.0000 1
] | 1.631 | 0.645 | 0.4111 | 0.3485 |
MP | Ca9Cr(PO4)7 | data_[Ca54Cr6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [R3c]
_cell_length_a [10.4300]
_cell_length_b [10.4300]
_cell_length_c [37.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca9Cr(PO4)7]
_chemical_formula_sum '[Ca54 Cr6 P42 O168]'
_cell_volume [3535.0866]
_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
[
Ca Ca0 18 0.0425 0.5078 0.1004 1
Ca Ca1 18 0.1858 0.3908 0.8398 1
Ca Ca2 18 0.1871 0.3889 0.7326 1
Cr Cr3 6 0.0000 0.0000 0.4979 1
P P4 18 0.0094 0.4872 0.3011 1
P P5 18 0.1581 0.3500 0.5292 1
P P6 6 0.0000 0.0000 0.2293 1
O O7 18 0.0318 0.2531 0.1139 1
O O8 18 0.0441 0.5175 0.3410 1
O O9 18 0.0581 0.6699 0.0526 1
O O10 18 0.0620 0.6817 0.7880 1
O O11 18 0.0829 0.1730 0.5328 1
O O12 18 0.0976 0.6835 0.5439 1
O O13 18 0.1464 0.1370 0.2422 1
O O14 18 0.1499 0.3942 0.4908 1
O O15 18 0.1693 0.0751 0.9618 1
O O16 6 0.0000 0.0000 0.1879 1
] | 2.891 | 0.0 | 0.5395 | 0.0 |
MP | Na11TiNb2Si4P2O25F | data_[Na11Ti1Nb2Si4P2O25F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5775]
_cell_length_b [7.2474]
_cell_length_c [14.6683]
_cell_angle_alpha [92.6288]
_cell_angle_beta [95.1907]
_cell_angle_gamma [90.6645]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na11TiNb2Si4P2O25F]
_chemical_formula_sum '[Na11 Ti1 Nb2 Si4 P2 O25 F1]'
_cell_volume [589.8040]
_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 0.0004 0.0002 0.4999 1
Na Na1 1 0.1844 0.4815 0.8992 1
Na Na2 1 0.1966 0.0072 0.8671 1
Na Na3 1 0.2427 0.2365 0.0789 1
Na Na4 1 0.2907 0.5106 0.2657 1
Na Na5 1 0.4924 0.7381 0.5017 1
Na Na6 1 0.5000 0.2608 0.4962 1
Na Na7 1 0.7089 0.4894 0.7347 1
Na Na8 1 0.7573 0.7635 0.9210 1
Na Na9 1 0.8035 0.9928 0.1328 1
Na Na10 1 0.8157 0.5185 0.1007 1
Ti Ti11 1 0.9738 0.5001 0.5075 1
Nb Nb12 1 0.2999 0.9917 0.2836 1
Nb Nb13 1 0.7006 0.0084 0.7160 1
Si Si14 1 0.1839 0.7190 0.6962 1
Si Si15 1 0.2002 0.2954 0.6837 1
Si Si16 1 0.8013 0.7045 0.3159 1
Si Si17 1 0.8176 0.2812 0.3038 1
P P18 1 0.3128 0.7553 0.0664 1
P P19 1 0.6874 0.2446 0.9336 1
O O20 1 0.0157 0.8143 0.2719 1
O O21 1 0.0510 0.1974 0.2544 1
O O22 1 0.1614 0.7088 0.5850 1
O O23 1 0.1645 0.3020 0.5732 1
O O24 1 0.1703 0.7735 0.9710 1
O O25 1 0.2043 0.5059 0.7350 1
O O26 1 0.2342 0.5736 0.1092 1
O O27 1 0.2570 0.9307 0.1296 1
O O28 1 0.3156 0.0161 0.4067 1
O O29 1 0.4129 0.2440 0.9439 1
O O30 1 0.4331 0.8251 0.7414 1
O O31 1 0.4611 0.2117 0.7182 1
O O32 1 0.5395 0.7879 0.2821 1
O O33 1 0.5678 0.1751 0.2588 1
O O34 1 0.5872 0.7559 0.0561 1
O O35 1 0.6843 0.9835 0.5929 1
O O36 1 0.7385 0.4975 0.5759 1
O O37 1 0.7435 0.0693 0.8703 1
O O38 1 0.7659 0.4264 0.8908 1
O O39 1 0.7967 0.4940 0.2648 1
O O40 1 0.8297 0.2265 0.0289 1
O O41 1 0.8413 0.6983 0.4261 1
O O42 1 0.8422 0.2918 0.4148 1
O O43 1 0.9498 0.8026 0.7452 1
O O44 1 0.9846 0.1862 0.7274 1
F F45 1 0.2774 0.5026 0.4216 1
] | 2.592 | 0.0 | 0.5139 | 0.0 |
MP | Pr4As2S9 | data_[Pr16As8S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [29.4925]
_cell_length_b [7.0764]
_cell_length_c [7.1401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Pr4As2S9]
_chemical_formula_sum '[Pr16 As8 S36]'
_cell_volume [1490.1300]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0567 0.2044 0.5443 1
Pr Pr1 8 0.2072 0.2965 0.8218 1
As As2 8 0.0956 0.3050 0.0750 1
S S3 8 0.0407 0.4182 0.8838 1
S S4 8 0.1197 0.0746 0.8705 1
S S5 8 0.1438 0.4448 0.5215 1
S S6 8 0.2356 0.0005 0.5729 1
S S7 4 0.0000 0.0621 0.2500 1
] | 1.834 | 0.0 | 0.4362 | 0.0 |
MP | MgTi2(PO5)2 | data_[Mg2Ti4P4O20]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4330]
_cell_length_b [7.4702]
_cell_length_c [7.4476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgTi2(PO5)2]
_chemical_formula_sum '[Mg2 Ti4 P4 O20]'
_cell_volume [359.1792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.2666 0.2215 0.7944 1
P P2 4 0.2446 0.6202 0.9944 1
O O3 4 0.0591 0.7496 0.4142 1
O O4 4 0.2137 0.0042 0.3140 1
O O5 4 0.2313 0.1578 0.9999 1
O O6 4 0.2610 0.5066 0.1753 1
O O7 4 0.4428 0.7329 0.0718 1
] | 3.164 | 0.0 | 0.5609 | 0.0 |
MP | Cs5SiP3 | data_[Cs20Si4P12]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3363]
_cell_length_b [6.0639]
_cell_length_c [15.7216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs5SiP3]
_chemical_formula_sum '[Cs20 Si4 P12]'
_cell_volume [1366.7419]
_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 0.0473 0.2500 0.3484 1
Cs Cs1 4 0.0623 0.2500 0.0488 1
Cs Cs2 4 0.1172 0.2500 0.8120 1
Cs Cs3 4 0.1461 0.7500 0.4497 1
Cs Cs4 4 0.2241 0.7500 0.7052 1
Si Si5 4 0.2395 0.7500 0.0642 1
P P6 4 0.1078 0.2500 0.5859 1
P P7 4 0.1378 0.7500 0.1710 1
P P8 4 0.1934 0.7500 0.9297 1
] | 0.843 | 0.004 | 0.2848 | 0.0073 |
MP | SrMgP3N5O2 | data_[Sr4Mg4P12N20O8]
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
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0223]
_cell_length_b [6.6626]
_cell_length_c [14.1421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMgP3N5O2]
_chemical_formula_sum '[Sr4 Mg4 P12 N20 O8]'
_cell_volume [580.3138]
_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 0.4834 0.7452 0.6090 1
Mg Mg1 4 0.0199 0.5061 0.8848 1
P P2 4 0.0627 0.0161 0.8806 1
P P3 4 0.2597 0.2240 0.0886 1
P P4 4 0.2747 0.7422 0.2906 1
N N5 4 0.0568 0.1894 0.1128 1
N N6 4 0.1065 0.7057 0.6629 1
N N7 4 0.1781 0.5255 0.3054 1
N N8 4 0.2680 0.0790 0.9981 1
N N9 4 0.4879 0.2019 0.2003 1
O O10 4 0.2207 0.0506 0.5494 1
O O11 4 0.2862 0.5881 0.8697 1
] | 4.356 | 0.0 | 0.6388 | 0.0 |
MP | In2(SO4)3 | data_[In8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [8.6728]
_cell_length_b [8.9632]
_cell_length_c [14.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In2(SO4)3]
_chemical_formula_sum '[In8 S12 O48]'
_cell_volume [950.3253]
_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
[
In In0 4 0.1351 0.5326 0.3861 1
In In1 4 0.3658 0.5369 0.1144 1
S S2 4 0.0383 0.1164 0.6464 1
S S3 4 0.2582 0.6191 0.6544 1
S S4 4 0.4569 0.2473 0.9969 1
O O5 4 0.0381 0.2314 0.1861 1
O O6 4 0.1163 0.0083 0.7376 1
O O7 4 0.1271 0.5823 0.6851 1
O O8 4 0.1572 0.5730 0.9413 1
O O9 4 0.1593 0.1149 0.6048 1
O O10 4 0.1640 0.5978 0.5355 1
O O11 4 0.2692 0.1816 0.9534 1
O O12 4 0.3114 0.7216 0.1842 1
O O13 4 0.3971 0.6328 0.4383 1
O O14 4 0.4269 0.5214 0.7150 1
O O15 4 0.4616 0.1989 0.4040 1
O O16 4 0.4913 0.1284 0.5719 1
] | 3.687 | 0.003 | 0.5978 | 0.0058 |
MP | NaTh3F13 | data_[Na4Th12F52]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.3774]
_cell_length_b [8.3774]
_cell_length_c [16.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaTh3F13]
_chemical_formula_sum '[Na4 Th12 F52]'
_cell_volume [1025.7091]
_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 0.3333 0.6667 0.3698 1
Th Th1 12 0.1663 0.3325 0.6133 1
F F2 12 0.0000 0.3269 0.0000 1
F F3 12 0.0818 0.5409 0.6595 1
F F4 12 0.1571 0.3143 0.1392 1
F F5 6 0.1381 0.8619 0.7500 1
F F6 4 0.0000 0.0000 0.0783 1
F F7 4 0.3333 0.6667 0.9483 1
F F8 2 0.3333 0.6667 0.2500 1
] | 2.582 | 0.058 | 0.513 | 0.061 |
MP | NbV3O8 | data_[Nb2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cm]
_cell_length_a [12.4792]
_cell_length_b [3.8300]
_cell_length_c [6.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbV3O8]
_chemical_formula_sum '[Nb2 V6 O16]'
_cell_volume [306.8157]
_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
[
Nb Nb0 2 0.3038 0.0000 0.7277 1
V V1 2 0.1004 0.5000 0.6836 1
V V2 2 0.1941 0.5000 0.2661 1
V V3 2 0.3989 0.0000 0.3151 1
O O4 2 0.0578 0.5000 0.3704 1
O O5 2 0.1374 0.0000 0.7020 1
O O6 2 0.1395 0.5000 0.0060 1
O O7 2 0.2358 0.0000 0.3435 1
O O8 2 0.2670 0.5000 0.6535 1
O O9 2 0.3643 0.5000 0.3013 1
O O10 2 0.3657 0.0000 0.0067 1
O O11 2 0.4353 0.0000 0.6240 1
] | 0.369 | 0.038 | 0.1672 | 0.0438 |
MP | Li4Mn3SnO8 | data_[Li8Mn6Sn2O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3928]
_cell_length_b [6.2341]
_cell_length_c [6.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Mn3SnO8]
_chemical_formula_sum '[Li8 Mn6 Sn2 O16]'
_cell_volume [326.5571]
_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 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Mn Mn3 4 0.2500 0.2500 0.5000 1
Mn Mn4 2 0.0000 0.5000 0.0000 1
Sn Sn5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0146 0.2409 0.2560 1
O O7 4 0.2440 0.0000 0.2209 1
O O8 4 0.2465 0.0000 0.6963 1
] | 0.385 | 0.039 | 0.1721 | 0.0447 |
MP | Li3TiMn3O8 | data_[Li3Ti1Mn3O8]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8740]
_cell_length_b [5.9844]
_cell_length_c [6.0258]
_cell_angle_alpha [118.3635]
_cell_angle_beta [118.1032]
_cell_angle_gamma [92.0027]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3TiMn3O8]
_chemical_formula_sum '[Li3 Ti1 Mn3 O8]'
_cell_volume [155.0132]
_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 0.0000 0.0000 0.5000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.5000 0.0000 0.5000 1
Ti Ti3 1 0.0000 0.0000 0.0000 1
Mn Mn4 1 0.0000 0.5000 0.5000 1
Mn Mn5 1 0.5000 0.0000 0.0000 1
Mn Mn6 1 0.5000 0.5000 0.5000 1
O O7 2 0.2243 0.7560 0.9609 1
O O8 2 0.2450 0.2072 0.9810 1
O O9 2 0.2458 0.7126 0.4879 1
O O10 2 0.2499 0.2267 0.4472 1
] | 1.076 | 0.062 | 0.3284 | 0.0643 |
MP | CsUGa(PO5)2 | data_[Cs2U2Ga2P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
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 [7.9423]
_cell_length_b [8.6454]
_cell_length_c [9.0960]
_cell_angle_alpha [66.2101]
_cell_angle_beta [70.0756]
_cell_angle_gamma [83.5766]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsUGa(PO5)2]
_chemical_formula_sum '[Cs2 U2 Ga2 P4 O20]'
_cell_volume [537.0556]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3328 0.3041 0.5158 1
U U1 2 0.2150 0.9215 0.3339 1
Ga Ga2 2 0.2454 0.5781 0.9879 1
P P3 2 0.0427 0.6748 0.7161 1
P P4 2 0.4730 0.2639 0.9437 1
O O5 2 0.0243 0.1479 0.3761 1
O O6 2 0.0549 0.8460 0.2734 1
O O7 2 0.0916 0.6769 0.8663 1
O O8 2 0.1125 0.4590 0.2125 1
O O9 2 0.2002 0.6457 0.5760 1
O O10 2 0.3201 0.1365 0.0732 1
O O11 2 0.3674 0.9921 0.4063 1
O O12 2 0.3825 0.7443 0.9725 1
O O13 2 0.4023 0.4483 0.8842 1
O O14 2 0.4438 0.7725 0.2183 1
] | 2.311 | 0.0 | 0.4876 | 0.0 |
MP | PtCl2 | data_[Pt18Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.9599]
_cell_length_b [13.9599]
_cell_length_c [9.1759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PtCl2]
_chemical_formula_sum '[Pt18 Cl36]'
_cell_volume [1548.6245]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 18 0.0804 0.9196 0.8486 1
Cl Cl1 18 0.0000 0.2352 0.0000 1
Cl Cl2 18 0.0788 0.1576 0.2951 1
] | 1.792 | 0.0 | 0.4312 | 0.0 |
MP | Zn3(Se2O7)2 | data_[Zn6Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8244]
_cell_length_b [9.4382]
_cell_length_c [8.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3(Se2O7)2]
_chemical_formula_sum '[Zn6 Se8 O28]'
_cell_volume [641.0530]
_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 4 0.0992 0.6256 0.9380 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.1642 0.1969 0.3435 1
Se Se3 4 0.3817 0.6784 0.7499 1
O O4 4 0.0102 0.6776 0.3492 1
O O5 4 0.1038 0.0896 0.4817 1
O O6 4 0.1317 0.1332 0.8972 1
O O7 4 0.2102 0.5782 0.7341 1
O O8 4 0.3008 0.6668 0.1408 1
O O9 4 0.3246 0.5093 0.3567 1
O O10 4 0.4553 0.6131 0.5964 1
] | 0.838 | 0.335 | 0.2838 | 0.2255 |
MP | Ga2NiP3H8NO14 | data_[Ga8Ni4P12H32N4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4347]
_cell_length_b [10.1957]
_cell_length_c [9.0206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ga2NiP3H8NO14]
_chemical_formula_sum '[Ga8 Ni4 P12 H32 N4 O56]'
_cell_volume [1175.3722]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.1721 0.0740 0.0684 1
Ni Ni1 4 0.0000 0.2755 0.2500 1
P P2 8 0.2082 0.3742 0.1773 1
P P3 4 0.0000 0.0008 0.2500 1
H H4 8 0.0299 0.4269 0.6813 1
H H5 8 0.0581 0.3067 0.8166 1
H H6 8 0.1439 0.2241 0.5436 1
H H7 8 0.1489 0.3730 0.4934 1
N N8 4 0.0000 0.3667 0.7500 1
O O9 8 0.0597 0.0924 0.8829 1
O O10 8 0.0712 0.0986 0.1962 1
O O11 8 0.0969 0.3988 0.1815 1
O O12 8 0.1022 0.2962 0.4803 1
O O13 8 0.2079 0.0907 0.6625 1
O O14 8 0.2246 0.4594 0.0438 1
O O15 8 0.2363 0.2288 0.1567 1
] | 4.262 | 0.008 | 0.6334 | 0.0128 |
MP | Gd2PbS4 | data_[Gd8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5926]
_cell_length_b [8.5926]
_cell_length_c [8.5473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Gd2PbS4]
_chemical_formula_sum '[Gd8 Pb4 S16]'
_cell_volume [631.0698]
_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 0.1306 0.7500 0.6250 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0733 0.6721 0.9356 1
] | 1.268 | 0.156 | 0.3598 | 0.1299 |
MP | Ca2AsClO4 | data_[Ca8As4Cl4O16]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.4107]
_cell_length_b [7.1852]
_cell_length_c [11.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ca2AsClO4]
_chemical_formula_sum '[Ca8 As4 Cl4 O16]'
_cell_volume [514.7748]
_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 0.1401 0.0236 0.7500 1
Ca Ca1 4 0.3756 0.7500 0.0000 1
As As2 4 0.1290 0.2500 0.0000 1
Cl Cl3 4 0.4976 0.2008 0.2500 1
O O4 8 0.0313 0.7366 0.1238 1
O O5 8 0.2926 0.0661 0.5286 1
] | 3.809 | 0.0 | 0.6058 | 0.0 |
MP | Sb3P2H6C2NO9 | data_[Sb6P4H12C4N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9842]
_cell_length_b [9.6134]
_cell_length_c [10.3107]
_cell_angle_alpha [72.8312]
_cell_angle_beta [82.5450]
_cell_angle_gamma [88.6705]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb3P2H6C2NO9]
_chemical_formula_sum '[Sb6 P4 H12 C4 N2 O18]'
_cell_volume [655.7588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0701 0.2485 0.1743 1
Sb Sb1 2 0.1881 0.2991 0.4740 1
Sb Sb2 2 0.1901 0.0537 0.8247 1
P P3 2 0.1201 0.6691 0.2539 1
P P4 2 0.4573 0.7231 0.7735 1
H H5 2 0.2584 0.5148 0.7991 1
H H6 2 0.3076 0.5268 0.9616 1
H H7 2 0.3115 0.8853 0.1919 1
H H8 2 0.3994 0.7714 0.0872 1
H H9 2 0.4494 0.7276 0.2616 1
H H10 2 0.4889 0.4647 0.8529 1
C C11 2 0.3427 0.7728 0.1914 1
C C12 2 0.3697 0.5396 0.8557 1
N N13 2 0.2845 0.9392 0.4441 1
O O14 2 0.0374 0.2505 0.8348 1
O O15 2 0.0521 0.1953 0.3773 1
O O16 2 0.0608 0.0432 0.1683 1
O O17 2 0.0728 0.6698 0.4066 1
O O18 2 0.1442 0.5109 0.2488 1
O O19 2 0.2593 0.1375 0.6256 1
O O20 2 0.2818 0.8223 0.7820 1
O O21 2 0.3805 0.2385 0.1523 1
O O22 2 0.4689 0.2684 0.3782 1
] | 0.047 | 0.437 | 0.0359 | 0.2704 |
MP | LiTiPCO7 | data_[Li2Ti2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6861]
_cell_length_b [6.3364]
_cell_length_c [8.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiTiPCO7]
_chemical_formula_sum '[Li2 Ti2 P2 C2 O14]'
_cell_volume [309.1148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2478 0.3957 0.8348 1
Ti Ti1 2 0.2137 0.7743 0.3380 1
P P2 2 0.2644 0.2760 0.4563 1
C C3 2 0.2622 0.7363 0.0553 1
O O4 2 0.0577 0.7661 0.1205 1
O O5 2 0.1232 0.2823 0.6058 1
O O6 2 0.2031 0.0795 0.3572 1
O O7 2 0.2039 0.4712 0.3552 1
O O8 2 0.2886 0.6784 0.9208 1
O O9 2 0.4369 0.7680 0.1640 1
O O10 2 0.4700 0.7754 0.4924 1
] | 2.844 | 0.025 | 0.5356 | 0.0315 |
MP | Li3MnV(P2O7)2 | data_[Li3Mn1V1P4O14]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0465]
_cell_length_b [7.0941]
_cell_length_c [8.3805]
_cell_angle_alpha [89.1432]
_cell_angle_beta [89.8239]
_cell_angle_gamma [70.9055]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnV(P2O7)2]
_chemical_formula_sum '[Li3 Mn1 V1 P4 O14]'
_cell_volume [283.4866]
_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 0.1815 0.3432 0.3569 1
Li Li1 1 0.7264 0.0956 0.1614 1
Li Li2 1 0.8210 0.6616 0.8515 1
Mn Mn3 1 0.1973 0.2699 0.9837 1
V V4 1 0.7848 0.7243 0.5046 1
P P5 1 0.2090 0.9119 0.2970 1
P P6 1 0.3946 0.4781 0.6787 1
P P7 1 0.6079 0.5250 0.1859 1
P P8 1 0.7765 0.0805 0.7817 1
O O9 1 0.0364 0.1376 0.8042 1
O O10 1 0.1325 0.1107 0.2030 1
O O11 1 0.1949 0.5248 0.5340 1
O O12 1 0.2389 0.5098 0.8373 1
O O13 1 0.3725 0.7439 0.1699 1
O O14 1 0.3961 0.9065 0.4390 1
O O15 1 0.4562 0.3694 0.1950 1
O O16 1 0.5625 0.2422 0.6605 1
O O17 1 0.6165 0.5847 0.6712 1
O O18 1 0.6220 0.0740 0.9401 1
O O19 1 0.7754 0.5207 0.3408 1
O O20 1 0.7941 0.5051 0.0400 1
O O21 1 0.8304 0.8824 0.6943 1
O O22 1 0.9278 0.8786 0.3349 1
] | 2.138 | 0.0 | 0.47 | 0.0 |
MP | SrTi(PO4)2 | data_[Sr4Ti4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6701]
_cell_length_b [5.2372]
_cell_length_c [8.2242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrTi(PO4)2]
_chemical_formula_sum '[Sr4 Ti4 P8 O32]'
_cell_volume [642.8096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1935 0.2500 1
Ti Ti1 4 0.2500 0.2500 0.5000 1
P P2 8 0.1421 0.2611 0.7561 1
O O3 8 0.0484 0.2215 0.6040 1
O O4 8 0.1465 0.4807 0.3554 1
O O5 8 0.1640 0.0372 0.8963 1
O O6 8 0.2165 0.2671 0.6920 1
] | 2.613 | 0.0 | 0.5158 | 0.0 |
MP | LiCr(SO4)2 | data_[Li8Cr8S16O64]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.1592]
_cell_length_b [8.9999]
_cell_length_c [13.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCr(SO4)2]
_chemical_formula_sum '[Li8 Cr8 S16 O64]'
_cell_volume [1126.8537]
_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 2 0.0397 0.4770 0.3729 1
Li Li1 2 0.2318 0.1992 0.3721 1
Li Li2 2 0.5529 0.4654 0.1296 1
Li Li3 2 0.9477 0.0409 0.6230 1
Cr Cr4 2 0.1387 0.3537 0.1243 1
Cr Cr5 2 0.3647 0.1443 0.6255 1
Cr Cr6 2 0.6385 0.3549 0.3755 1
Cr Cr7 2 0.8569 0.1467 0.8764 1
S S8 2 0.0777 0.3144 0.7236 1
S S9 2 0.1597 0.0653 0.9901 1
S S10 2 0.3389 0.4370 0.4890 1
S S11 2 0.4264 0.1836 0.2229 1
S S12 2 0.5747 0.3149 0.7785 1
S S13 2 0.6588 0.0641 0.5095 1
S S14 2 0.8384 0.4351 0.0113 1
S S15 2 0.9227 0.1851 0.2749 1
O O16 2 0.0015 0.4510 0.0259 1
O O17 2 0.0200 0.2477 0.3502 1
O O18 2 0.0216 0.2843 0.8259 1
O O19 2 0.0817 0.4839 0.7227 1
O O20 2 0.1871 0.0253 0.5817 1
O O21 2 0.1995 0.2219 0.0132 1
O O22 2 0.2295 0.2574 0.7184 1
O O23 2 0.2376 0.0121 0.9057 1
O O24 2 0.2529 0.4785 0.4042 1
O O25 2 0.2697 0.2418 0.2213 1
O O26 2 0.3021 0.2773 0.5117 1
O O27 2 0.3116 0.4747 0.0800 1
O O28 2 0.4212 0.0189 0.2205 1
O O29 2 0.4749 0.2218 0.3260 1
O O30 2 0.4821 0.2594 0.8537 1
O O31 2 0.4987 0.0498 0.5275 1
O O32 2 0.4998 0.4532 0.4743 1
O O33 2 0.5151 0.2503 0.1480 1
O O34 2 0.5209 0.2851 0.6743 1
O O35 2 0.5846 0.4855 0.7757 1
O O36 2 0.6884 0.0252 0.9193 1
O O37 2 0.6952 0.2225 0.4847 1
O O38 2 0.7283 0.2570 0.7819 1
O O39 2 0.7443 0.0193 0.5937 1
O O40 2 0.7569 0.4842 0.0947 1
O O41 2 0.7734 0.2462 0.2818 1
O O42 2 0.8012 0.2786 0.9872 1
O O43 2 0.8141 0.4741 0.4196 1
O O44 2 0.9194 0.0181 0.2775 1
O O45 2 0.9780 0.2176 0.1734 1
O O46 2 0.9836 0.2541 0.6480 1
O O47 2 0.9961 0.0520 0.9774 1
] | 2.03 | 0.022 | 0.4584 | 0.0285 |
MP | Rb2BaPt2(CN)8 | data_[Rb2Ba1Pt2C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.8633]
_cell_length_b [7.8633]
_cell_length_c [7.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb2BaPt2(CN)8]
_chemical_formula_sum '[Rb2 Ba1 Pt2 C8 N8]'
_cell_volume [434.5425]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.5000 1
Ba Ba1 1 0.5000 0.5000 0.0000 1
Pt Pt2 2 0.0000 0.0000 0.2429 1
C C3 8 0.1790 0.1790 0.2402 1
N N4 8 0.2848 0.2848 0.2371 1
] | 1.707 | 0.065 | 0.4208 | 0.0667 |
MP | K2Na2Nd4Nb2O13 | data_[K8Na8Nd16Nb8O52]
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
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.6271]
_cell_length_b [5.7838]
_cell_length_c [11.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Na2Nd4Nb2O13]
_chemical_formula_sum '[K8 Na8 Nd16 Nb8 O52]'
_cell_volume [1457.9241]
_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 0.2494 0.4502 0.6331 1
Na Na1 8 0.1594 0.0351 0.0243 1
Nd Nd2 8 0.0634 0.0367 0.1733 1
Nd Nd3 8 0.0636 0.4551 0.4508 1
Nb Nb4 8 0.1521 0.4675 0.7841 1
O O5 8 0.0013 0.2482 0.9771 1
O O6 8 0.1034 0.2701 0.8426 1
O O7 8 0.1315 0.3080 0.1401 1
O O8 8 0.1329 0.2294 0.6415 1
O O9 8 0.1356 0.2750 0.3773 1
O O10 8 0.2361 0.4379 0.8774 1
O O11 4 0.0000 0.2409 0.2500 1
] | 3.78 | 0.0 | 0.6039 | 0.0 |
MP | Mg2SiO4 | data_[Mg8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Imma]
_cell_length_a [5.7222]
_cell_length_b [5.8532]
_cell_length_c [8.3108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg8 Si4 O16]'
_cell_volume [278.3566]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1
Mg Mg1 4 0.0000 0.2500 0.1095 1
Si Si2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0359 0.7510 1
O O4 8 0.2389 0.2500 0.5397 1
] | 4.017 | 0.154 | 0.6188 | 0.1286 |
MP | H4CS(NO)2 | data_[H16C4S4N8O8]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8812]
_cell_length_b [10.1507]
_cell_length_c [4.0371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4CS(NO)2]
_chemical_formula_sum '[H16 C4 S4 N8 O8]'
_cell_volume [445.9083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1197 0.0485 0.1065 1
H H1 8 0.2472 0.6294 0.7545 1
C C2 4 0.1143 0.2500 0.0935 1
S S3 4 0.0399 0.7500 0.1278 1
N N4 8 0.1663 0.1354 0.1495 1
O O5 8 0.0986 0.6277 0.9835 1
] | 2.968 | 0.167 | 0.5457 | 0.1366 |
MP | Na3Cr2(PS4)3 | data_[Na12Cr8P12S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8572]
_cell_length_b [11.4424]
_cell_length_c [19.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Cr2(PS4)3]
_chemical_formula_sum '[Na12 Cr8 P12 S48]'
_cell_volume [1975.4811]
_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 0.2012 0.1243 0.2050 1
Na Na1 4 0.2889 0.0826 0.5500 1
Na Na2 4 0.3130 0.0829 0.8534 1
Cr Cr3 4 0.2033 0.7203 0.6002 1
Cr Cr4 4 0.2159 0.7322 0.7883 1
P P5 4 0.0583 0.1842 0.3635 1
P P6 4 0.2185 0.7386 0.4458 1
P P7 4 0.4720 0.6340 0.7509 1
S S8 4 0.0274 0.6193 0.0655 1
S S9 4 0.0407 0.6075 0.2433 1
S S10 4 0.0475 0.6496 0.6630 1
S S11 4 0.0917 0.6262 0.4761 1
S S12 4 0.0938 0.6496 0.8593 1
S S13 4 0.2826 0.1908 0.4098 1
S S14 4 0.3015 0.1377 0.7025 1
S S15 4 0.3447 0.6762 0.0468 1
S S16 4 0.3564 0.6598 0.4043 1
S S17 4 0.3698 0.6996 0.2258 1
S S18 4 0.3742 0.5539 0.6453 1
S S19 4 0.3876 0.5649 0.8219 1
] | 1.385 | 0.0 | 0.3774 | 0.0 |
MP | Sn2P2O7 | data_[Sn4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1450]
_cell_length_b [7.3013]
_cell_length_c [7.3058]
_cell_angle_alpha [81.6545]
_cell_angle_beta [80.7694]
_cell_angle_gamma [62.6493]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn2P2O7]
_chemical_formula_sum '[Sn4 P4 O14]'
_cell_volume [333.0260]
_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
[
Sn Sn0 2 0.0928 0.2400 0.1717 1
Sn Sn1 2 0.2975 0.6202 0.3276 1
P P2 2 0.2174 0.2518 0.6642 1
P P3 2 0.3555 0.8256 0.8549 1
O O4 2 0.0614 0.3635 0.8325 1
O O5 2 0.0886 0.2287 0.5270 1
O O6 2 0.2265 0.7693 0.7443 1
O O7 2 0.2491 0.8887 0.0510 1
O O8 2 0.3592 0.3545 0.5770 1
O O9 2 0.3843 0.0243 0.7444 1
O O10 2 0.4146 0.3465 0.1415 1
] | 2.975 | 0.049 | 0.5462 | 0.0535 |
MP | YFeO3 | data_[Y4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6642]
_cell_length_b [7.7258]
_cell_length_c [5.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YFeO3]
_chemical_formula_sum '[Y4 Fe4 O12]'
_cell_volume [233.6796]
_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
[
Y Y0 4 0.0689 0.7500 0.0188 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1937 0.0592 0.8089 1
O O3 4 0.0425 0.2500 0.3851 1
] | 1.56 | 0.012 | 0.4018 | 0.0176 |
MP | ZnH9C4NO6 | data_[Zn4H36C16N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5197]
_cell_length_b [11.8861]
_cell_length_c [8.2605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH9C4NO6]
_chemical_formula_sum '[Zn4 H36 C16 N4 O24]'
_cell_volume [836.5116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
H H1 8 0.1381 0.6749 0.4717 1
H H2 8 0.1461 0.1788 0.4889 1
H H3 8 0.2144 0.0348 0.7154 1
H H4 4 0.0162 0.7500 0.9276 1
H H5 4 0.0874 0.7500 0.6519 1
H H6 4 0.0889 0.2500 0.6576 1
C C7 8 0.2191 0.0306 0.2810 1
C C8 4 0.0131 0.2500 0.9422 1
C C9 4 0.0806 0.7500 0.5199 1
N N10 4 0.0861 0.2500 0.5318 1
O O11 8 0.0297 0.1559 0.8706 1
O O12 8 0.0955 0.0698 0.2177 1
O O13 8 0.2272 0.5625 0.9183 1
] | 4.448 | 0.124 | 0.644 | 0.1093 |
MP | Be(GaO2)2 | data_[Be2Ga4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7845]
_cell_length_b [3.0340]
_cell_length_c [7.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Be(GaO2)2]
_chemical_formula_sum '[Be2 Ga4 O8]'
_cell_volume [162.0456]
_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
[
Be Be0 2 0.1752 0.2500 0.7692 1
Ga Ga1 2 0.2092 0.2500 0.4035 1
Ga Ga2 2 0.4096 0.7500 0.1600 1
O O3 2 0.0584 0.7500 0.7163 1
O O4 2 0.3009 0.7500 0.3302 1
O O5 2 0.3224 0.2500 0.6726 1
O O6 2 0.3239 0.2500 0.0098 1
] | 2.623 | 0.032 | 0.5167 | 0.0383 |
MP | CsCaCl3 | data_[Cs1Ca1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.4686]
_cell_length_b [5.4686]
_cell_length_c [5.4686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsCaCl3]
_chemical_formula_sum '[Cs1 Ca1 Cl3]'
_cell_volume [163.5445]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
Cl Cl2 3 0.0000 0.5000 0.5000 1
] | 5.333 | 0.0 | 0.6893 | 0.0 |
MP | Ba2CaWO6 | data_[Ba8Ca4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5237]
_cell_length_b [8.5237]
_cell_length_c [8.5237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CaWO6]
_chemical_formula_sum '[Ba8 Ca4 W4 O24]'
_cell_volume [619.2702]
_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 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
W W2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2702 1
] | 3.183 | 0.003 | 0.5623 | 0.0058 |
MP | La10Se14O | data_[La80Se112O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.9979]
_cell_length_b [15.9979]
_cell_length_c [21.1848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [La10Se14O]
_chemical_formula_sum '[La80 Se112 O8]'
_cell_volume [5421.8553]
_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
[
La La0 32 0.0046 0.1291 0.4346 1
La La1 32 0.1297 0.2231 0.6722 1
La La2 16 0.1335 0.1335 0.2500 1
Se Se3 32 0.0224 0.1315 0.1267 1
Se Se4 32 0.0389 0.1792 0.7969 1
Se Se5 32 0.1575 0.1792 0.5323 1
Se Se6 16 0.1450 0.2500 0.3750 1
O O7 8 0.0000 0.0000 0.0000 1
] | 1.523 | 0.0 | 0.3968 | 0.0 |
MP | Li2MnSnO4 | data_[Li2Mn1Sn1O4]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.3251]
_cell_length_b [3.1445]
_cell_length_c [5.4832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2MnSnO4]
_chemical_formula_sum '[Li2 Mn1 Sn1 O4]'
_cell_volume [86.3542]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
Sn Sn3 1 0.5000 0.0000 0.5000 1
O O4 2 0.2591 0.5000 0.2670 1
O O5 2 0.2700 0.0000 0.7369 1
] | 0.86 | 0.05 | 0.2882 | 0.0544 |
MP | Ce4C10O31 | data_[Ce4C10O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4724]
_cell_length_b [8.3330]
_cell_length_c [13.0290]
_cell_angle_alpha [106.7858]
_cell_angle_beta [90.9327]
_cell_angle_gamma [102.6808]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce4C10O31]
_chemical_formula_sum '[Ce4 C10 O31]'
_cell_volume [653.9624]
_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
[
Ce Ce0 1 0.0935 0.0206 0.2649 1
Ce Ce1 1 0.3170 0.6877 0.0946 1
Ce Ce2 1 0.6855 0.3122 0.9041 1
Ce Ce3 1 0.9077 0.9769 0.7330 1
C C4 1 0.0463 0.3013 0.1339 1
C C5 1 0.0916 0.0806 0.5230 1
C C6 1 0.2273 0.2911 0.8730 1
C C7 1 0.2367 0.3938 0.2199 1
C C8 1 0.4384 0.0584 0.0374 1
C C9 1 0.5615 0.9421 0.9613 1
C C10 1 0.7626 0.6051 0.7789 1
C C11 1 0.7750 0.7081 0.1264 1
C C12 1 0.9074 0.9203 0.4750 1
C C13 1 0.9532 0.6975 0.8650 1
O O14 1 0.0077 0.3807 0.0689 1
O O15 1 0.0245 0.2708 0.8519 1
O O16 1 0.0511 0.8443 0.8611 1
O O17 1 0.1320 0.1256 0.6240 1
O O18 1 0.1816 0.7405 0.6407 1
O O19 1 0.1851 0.1505 0.4567 1
O O20 1 0.2405 0.6133 0.6499 1
O O21 1 0.2754 0.3129 0.2837 1
O O22 1 0.3005 0.9827 0.0866 1
O O23 1 0.3017 0.7023 0.4837 1
O O24 1 0.3074 0.1603 0.8329 1
O O25 1 0.3225 0.8904 0.2520 1
O O26 1 0.3375 0.5428 0.2216 1
O O27 1 0.3474 0.4342 0.9298 1
O O28 1 0.3609 0.5776 0.4940 1
O O29 1 0.4839 0.2164 0.0449 1
O O30 1 0.5170 0.7844 0.9543 1
O O31 1 0.6535 0.5654 0.0702 1
O O32 1 0.6617 0.4563 0.7779 1
O O33 1 0.6808 0.1093 0.7454 1
O O34 1 0.6971 0.8403 0.1655 1
O O35 1 0.6989 0.0175 0.9117 1
O O36 1 0.7231 0.6858 0.7153 1
O O37 1 0.7716 0.2447 0.3426 1
O O38 1 0.7770 0.3912 0.3376 1
O O39 1 0.8160 0.8490 0.5411 1
O O40 1 0.8185 0.2839 0.5631 1
O O41 1 0.8678 0.8756 0.3741 1
O O42 1 0.9487 0.1545 0.1381 1
O O43 1 0.9775 0.7264 0.1480 1
O O44 1 0.9912 0.6179 0.9301 1
] | 1.024 | 0.657 | 0.3192 | 0.3525 |
MP | LaMnO3 | data_[La2Mn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.9667]
_cell_length_b [5.5361]
_cell_length_c [5.6991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LaMnO3]
_chemical_formula_sum '[La2 Mn2 O6]'
_cell_volume [125.1525]
_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 2 0.0000 0.2365 0.9876 1
Mn Mn1 2 0.5000 0.2552 0.4986 1
O O2 2 0.0000 0.2469 0.4963 1
O O3 2 0.5000 0.0385 0.1857 1
O O4 2 0.5000 0.4444 0.8316 1
] | 0.072 | 0.177 | 0.05 | 0.1426 |
MP | Zn2AgIr | data_[Zn4Ag2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9192]
_cell_length_b [10.8256]
_cell_length_c [15.3079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn2AgIr]
_chemical_formula_sum '[Zn4 Ag2 Ir2]'
_cell_volume [1643.7829]
_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 4 0.2457 0.5000 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.316 | 1.945 | 0.1501 | 0.6476 |
MP | Cr8Bi4O29 | data_[Cr16Bi8O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0689]
_cell_length_b [13.3649]
_cell_length_c [18.7540]
_cell_angle_alpha [95.5534]
_cell_angle_beta [93.4019]
_cell_angle_gamma [90.9195]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr8Bi4O29]
_chemical_formula_sum '[Cr16 Bi8 O58]'
_cell_volume [1261.9920]
_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
[
Cr Cr0 2 0.1699 0.8782 0.7668 1
Cr Cr1 2 0.2010 0.6086 0.9566 1
Cr Cr2 2 0.2160 0.1107 0.4584 1
Cr Cr3 2 0.2634 0.8875 0.0480 1
Cr Cr4 2 0.2750 0.3889 0.5458 1
Cr Cr5 2 0.2946 0.3787 0.2681 1
Cr Cr6 2 0.2990 0.6177 0.2444 1
Cr Cr7 2 0.3214 0.1205 0.7431 1
Bi Bi8 2 0.2245 0.8068 0.4031 1
Bi Bi9 2 0.2370 0.3054 0.9019 1
Bi Bi10 2 0.2695 0.6980 0.5912 1
Bi Bi11 2 0.3130 0.2039 0.0899 1
O O12 2 0.0589 0.6707 0.2004 1
O O13 2 0.0643 0.8157 0.5270 1
O O14 2 0.0819 0.8976 0.9740 1
O O15 2 0.0822 0.3217 0.0291 1
O O16 2 0.0891 0.3981 0.4711 1
O O17 2 0.0901 0.8226 0.1011 1
O O18 2 0.0969 0.3291 0.6004 1
O O19 2 0.1000 0.1723 0.6912 1
O O20 2 0.1246 0.4935 0.9221 1
O O21 2 0.1300 0.9955 0.4261 1
O O22 2 0.1698 0.8223 0.6832 1
O O23 2 0.1753 0.0156 0.7718 1
O O24 2 0.1759 0.3111 0.1935 1
O O25 2 0.1796 0.5039 0.2707 1
O O26 2 0.1966 0.3295 0.3392 1
O O27 2 0.2687 0.8347 0.8448 1
O O28 2 0.3489 0.9994 0.0868 1
O O29 2 0.3646 0.6090 0.0355 1
O O30 2 0.3671 0.5013 0.5821 1
O O31 2 0.3792 0.1106 0.5376 1
O O32 2 0.3857 0.6232 0.7268 1
O O33 2 0.3901 0.6630 0.9016 1
O O34 2 0.4010 0.6912 0.3180 1
O O35 2 0.4033 0.1632 0.4029 1
O O36 2 0.4129 0.1954 0.8175 1
O O37 2 0.4212 0.9066 0.3032 1
O O38 2 0.4473 0.6815 0.4765 1
O O39 2 0.4538 0.1817 0.9762 1
O O40 2 0.4582 0.4028 0.8078 1
] | 1.663 | 0.026 | 0.4152 | 0.0325 |
MP | Al2P3H17C4(NO6)2 | data_[Al16P24H136C32N16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.7249]
_cell_length_b [5.0776]
_cell_length_c [35.9468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2P3H17C4(NO6)2]
_chemical_formula_sum '[Al16 P24 H136 C32 N16 O96]'
_cell_volume [3382.5366]
_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 0.0997 0.2192 0.6043 1
Al Al1 8 0.2108 0.2800 0.8762 1
P P2 8 0.0443 0.1987 0.8623 1
P P3 8 0.1520 0.2853 0.0640 1
P P4 8 0.2376 0.2831 0.6630 1
H H5 8 0.0110 0.2410 0.4874 1
H H6 8 0.0335 0.4130 0.4470 1
H H7 8 0.0368 0.3953 0.3393 1
H H8 8 0.0406 0.0627 0.4494 1
H H9 8 0.0706 0.2422 0.7407 1
H H10 8 0.0723 0.0079 0.7782 1
H H11 8 0.0759 0.1309 0.1936 1
H H12 8 0.0777 0.3627 0.2310 1
H H13 8 0.1280 0.4415 0.5004 1
H H14 8 0.1336 0.1040 0.5025 1
H H15 8 0.1401 0.2557 0.7806 1
H H16 8 0.1494 0.6414 0.7031 1
H H17 8 0.1635 0.4430 0.4386 1
H H18 8 0.1710 0.0908 0.4410 1
H H19 8 0.1852 0.9355 0.2271 1
H H20 8 0.1868 0.1519 0.2628 1
H H21 8 0.2294 0.2930 0.4728 1
C C22 8 0.0467 0.2449 0.4658 1
C C23 8 0.1053 0.1260 0.7617 1
C C24 8 0.1109 0.2373 0.2156 1
C C25 8 0.1751 0.2733 0.4572 1
N N26 8 0.1225 0.2677 0.4845 1
N N27 8 0.1515 0.0487 0.2422 1
O O28 8 0.0087 0.2689 0.6092 1
O O29 8 0.0319 0.0665 0.3445 1
O O30 8 0.0341 0.4174 0.8302 1
O O31 8 0.1099 0.1017 0.0877 1
O O32 8 0.1215 0.2375 0.8850 1
O O33 8 0.1239 0.4291 0.5691 1
O O34 8 0.1406 0.2195 0.0223 1
O O35 8 0.1553 0.2710 0.6475 1
O O36 8 0.2214 0.3936 0.3624 1
O O37 8 0.2337 0.2761 0.0805 1
O O38 8 0.2356 0.0702 0.8415 1
O O39 8 0.2500 0.2952 0.2959 1
] | 5.225 | 0.059 | 0.6842 | 0.0618 |
MP | ScH3(CO2)3 | data_[Sc6H18C18O36]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.4079]
_cell_length_b [11.4079]
_cell_length_c [9.0768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [ScH3(CO2)3]
_chemical_formula_sum '[Sc6 H18 C18 O36]'
_cell_volume [1022.9907]
_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
[
Sc Sc0 6 0.0000 0.0000 0.0000 1
H H1 18 0.0000 0.3015 0.2500 1
C C2 18 0.0000 0.2044 0.2500 1
O O3 36 0.0119 0.1602 0.3735 1
] | 3.804 | 0.104 | 0.6054 | 0.0957 |
MP | S2N2O | data_[S16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8358]
_cell_length_b [8.3530]
_cell_length_c [9.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S2N2O]
_chemical_formula_sum '[S16 N16 O8]'
_cell_volume [763.9552]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0470 0.7232 0.6863 1
S S1 4 0.2403 0.5508 0.1727 1
S S2 4 0.2779 0.5051 0.7149 1
S S3 4 0.4615 0.7266 0.3994 1
N N4 4 0.1117 0.6047 0.2106 1
N N5 4 0.1309 0.5745 0.6754 1
N N6 4 0.3676 0.5741 0.3447 1
N N7 4 0.4086 0.6081 0.8168 1
O O8 4 0.2267 0.1186 0.6422 1
O O9 4 0.2538 0.6551 0.0544 1
] | 1.928 | 0.279 | 0.4471 | 0.1983 |
MP | Ba5B4O11 | data_[Ba60B48O132]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.7382]
_cell_length_b [16.9245]
_cell_length_c [23.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba5B4O11]
_chemical_formula_sum '[Ba60 B48 O132]'
_cell_volume [3824.2302]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0387 0.4949 0.5020 1
Ba Ba1 4 0.0510 0.9969 0.2937 1
Ba Ba2 4 0.0610 0.9872 0.7023 1
Ba Ba3 4 0.0760 0.6517 0.6296 1
Ba Ba4 4 0.0905 0.3549 0.3695 1
Ba Ba5 4 0.1077 0.6559 0.0380 1
Ba Ba6 4 0.1191 0.3404 0.9662 1
Ba Ba7 4 0.1431 0.3992 0.6667 1
Ba Ba8 4 0.1479 0.6030 0.3332 1
Ba Ba9 4 0.1928 0.8501 0.9154 1
Ba Ba10 4 0.2040 0.8461 0.4179 1
Ba Ba11 4 0.2105 0.1491 0.0832 1
Ba Ba12 4 0.2153 0.1534 0.5846 1
Ba Ba13 4 0.2243 0.1929 0.2495 1
Ba Ba14 4 0.2447 0.2022 0.7499 1
B B15 4 0.0487 0.6869 0.1732 1
B B16 4 0.0554 0.3167 0.8246 1
B B17 4 0.0590 0.6906 0.4914 1
B B18 4 0.0675 0.3252 0.1512 1
B B19 4 0.0724 0.6851 0.8154 1
B B20 4 0.0755 0.3051 0.5077 1
B B21 4 0.1099 0.0046 0.5151 1
B B22 4 0.1238 0.9916 0.1580 1
B B23 4 0.1282 0.5294 0.9287 1
B B24 4 0.1364 0.0073 0.8405 1
B B25 4 0.1504 0.4556 0.0929 1
B B26 4 0.2255 0.5763 0.7614 1
O O27 4 0.0031 0.0505 0.5438 1
O O28 4 0.0416 0.1393 0.6786 1
O O29 4 0.0417 0.8247 0.0241 1
O O30 4 0.0481 0.8062 0.3190 1
O O31 4 0.0516 0.0006 0.8884 1
O O32 4 0.0542 0.3992 0.1193 1
O O33 4 0.0592 0.1643 0.9794 1
O O34 4 0.0614 0.9914 0.1044 1
O O35 4 0.0654 0.6475 0.2252 1
O O36 4 0.0798 0.1898 0.3534 1
O O37 4 0.0810 0.8269 0.6607 1
O O38 4 0.0843 0.7620 0.8316 1
O O39 4 0.0909 0.6584 0.4380 1
O O40 4 0.1022 0.9244 0.5131 1
O O41 4 0.1063 0.3483 0.5571 1
O O42 4 0.1121 0.3544 0.7768 1
O O43 4 0.1314 0.5315 0.1109 1
O O44 4 0.1328 0.4665 0.8922 1
O O45 4 0.1350 0.5465 0.7225 1
O O46 4 0.1392 0.7498 0.5154 1
O O47 4 0.1405 0.2665 0.8573 1
O O48 4 0.1500 0.0639 0.1854 1
O O49 4 0.1536 0.4574 0.2789 1
O O50 4 0.1584 0.2424 0.4907 1
O O51 4 0.1595 0.7272 0.1479 1
O O52 4 0.1609 0.9211 0.1844 1
O O53 4 0.1694 0.9396 0.8085 1
O O54 4 0.1836 0.2813 0.1484 1
O O55 4 0.1919 0.0799 0.8247 1
O O56 4 0.1963 0.6528 0.7885 1
O O57 4 0.2142 0.0490 0.4935 1
O O58 4 0.2349 0.5777 0.9439 1
O O59 4 0.2453 0.4279 0.0549 1
] | 3.792 | 0.0 | 0.6047 | 0.0 |
MP | Sr2Zr7O16 | data_[Sr6Zr21O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4961]
_cell_length_b [6.4961]
_cell_length_c [27.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr2Zr7O16]
_chemical_formula_sum '[Sr6 Zr21 O48]'
_cell_volume [991.9035]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.3332 1
Zr Zr1 18 0.0010 0.6285 0.8849 1
Zr Zr2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0073 0.7264 0.9577 1
O O4 18 0.0134 0.7214 0.1367 1
O O5 6 0.0000 0.0000 0.2366 1
O O6 6 0.0000 0.0000 0.4277 1
] | 3.897 | 0.0 | 0.6114 | 0.0 |
MP | RbNbCl6 | data_[Rb4Nb4Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4431]
_cell_length_b [6.5342]
_cell_length_c [12.6297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbNbCl6]
_chemical_formula_sum '[Rb4 Nb4 Cl24]'
_cell_volume [1003.9209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1188 0.2500 1
Nb Nb1 4 0.2500 0.2500 0.0000 1
Cl Cl2 8 0.0822 0.3811 0.8970 1
Cl Cl3 8 0.1558 0.0484 0.5400 1
Cl Cl4 8 0.2146 0.4144 0.1578 1
] | 2.292 | 0.0 | 0.4857 | 0.0 |
MP | SiO2 | data_[Si24O48]
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 [Cmc2_1]
_cell_length_a [14.0645]
_cell_length_b [17.6883]
_cell_length_c [5.1194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1273.5862]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.2050 0.4514 0.9154 1
Si Si1 8 0.2057 0.2110 0.4908 1
Si Si2 4 0.0000 0.2742 0.3921 1
Si Si3 4 0.0000 0.3774 0.8926 1
O O4 8 0.0930 0.4295 0.9410 1
O O5 8 0.0932 0.2218 0.4347 1
O O6 8 0.2286 0.4815 0.6227 1
O O7 8 0.2286 0.1214 0.4752 1
O O8 8 0.2298 0.2422 0.7821 1
O O9 4 0.0000 0.3063 0.0945 1
O O10 4 0.0000 0.3455 0.5942 1
] | 5.678 | 0.012 | 0.7051 | 0.0176 |
MP | Li3Mn3O5F3 | data_[Li3Mn3O5F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8184]
_cell_length_b [5.9059]
_cell_length_c [5.9880]
_cell_angle_alpha [60.6119]
_cell_angle_beta [60.9293]
_cell_angle_gamma [62.8938]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn3O5F3]
_chemical_formula_sum '[Li3 Mn3 O5 F3]'
_cell_volume [150.1914]
_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 0.2521 0.2307 0.2519 1
Li Li1 1 0.6297 0.6197 0.1292 1
Li Li2 1 0.9862 0.0227 0.0045 1
Mn Mn3 1 0.1255 0.6254 0.6248 1
Mn Mn4 1 0.6316 0.1301 0.6185 1
Mn Mn5 1 0.6381 0.6137 0.6119 1
O O6 1 0.3866 0.8286 0.4153 1
O O7 1 0.3967 0.3767 0.8228 1
O O8 1 0.8388 0.3867 0.4031 1
O O9 1 0.8584 0.8725 0.4226 1
O O10 1 0.8618 0.4239 0.8359 1
F F11 1 0.3825 0.3808 0.3591 1
F F12 1 0.4001 0.8710 0.8563 1
F F13 1 0.8620 0.8676 0.8940 1
] | 0.843 | 0.073 | 0.2848 | 0.0729 |
MP | NaH3(SeO3)2 | data_[Na2H6Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.8404]
_cell_length_b [4.8874]
_cell_length_c [11.8919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaH3(SeO3)2]
_chemical_formula_sum '[Na2 H6 Se4 O12]'
_cell_volume [299.7941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0063 0.2470 0.9998 1
H H1 2 0.2582 0.2498 0.6729 1
H H2 2 0.5295 0.2803 0.0133 1
H H3 2 0.7277 0.2223 0.3312 1
Se Se4 2 0.3313 0.1328 0.3306 1
Se Se5 2 0.6640 0.3599 0.6722 1
O O6 2 0.1500 0.0545 0.6919 1
O O7 2 0.3330 0.0580 0.9496 1
O O8 2 0.3513 0.4477 0.6468 1
O O9 2 0.6532 0.0473 0.3535 1
O O10 2 0.6725 0.4323 0.0498 1
O O11 2 0.8559 0.4639 0.3065 1
] | 4.34 | 0.0 | 0.6379 | 0.0 |
MP | NaBi5O8 | data_[Na4Bi20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.9105]
_cell_length_b [16.4265]
_cell_length_c [10.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaBi5O8]
_chemical_formula_sum '[Na4 Bi20 O32]'
_cell_volume [1079.9391]
_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 2 0.1364 0.4841 0.0810 1
Na Na1 2 0.6137 0.0459 0.8542 1
Bi Bi2 2 0.2279 0.3630 0.4252 1
Bi Bi3 2 0.3216 0.2714 0.7642 1
Bi Bi4 2 0.3908 0.2043 0.1016 1
Bi Bi5 2 0.4547 0.1462 0.4537 1
Bi Bi6 2 0.4909 0.4443 0.0253 1
Bi Bi7 2 0.6794 0.3477 0.4110 1
Bi Bi8 2 0.7914 0.2807 0.7822 1
Bi Bi9 2 0.8529 0.2079 0.1069 1
Bi Bi10 2 0.9183 0.1382 0.4633 1
Bi Bi11 2 0.9611 0.0418 0.7725 1
O O12 2 0.1752 0.4957 0.3821 1
O O13 2 0.1960 0.3803 0.6050 1
O O14 2 0.3021 0.3265 0.9427 1
O O15 2 0.3754 0.2773 0.2741 1
O O16 2 0.4413 0.2432 0.6079 1
O O17 2 0.5276 0.4461 0.2379 1
O O18 2 0.5293 0.1586 0.9637 1
O O19 2 0.5665 0.3965 0.5484 1
O O20 2 0.5689 0.1071 0.3093 1
O O21 2 0.6091 0.0457 0.6246 1
O O22 2 0.6663 0.3140 0.9247 1
O O23 2 0.7249 0.2548 0.2622 1
O O24 2 0.7884 0.2010 0.6057 1
O O25 2 0.8887 0.1708 0.9294 1
O O26 2 0.9631 0.0219 0.5791 1
O O27 2 0.9750 0.0890 0.3037 1
] | 2.321 | 0.061 | 0.4885 | 0.0635 |
MP | Ba2Zn3F10 | data_[Ba8Zn12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9712]
_cell_length_b [6.1256]
_cell_length_c [8.0417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Zn3F10]
_chemical_formula_sum '[Ba8 Zn12 F40]'
_cell_volume [868.8078]
_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 0.1150 0.5000 0.7205 1
Ba Ba1 4 0.2172 0.5000 0.3140 1
Zn Zn2 4 0.0000 0.2569 0.0000 1
Zn Zn3 4 0.0747 0.0000 0.4542 1
Zn Zn4 4 0.1768 0.0000 0.0191 1
F F5 8 0.1122 0.2644 0.0274 1
F F6 8 0.1505 0.2397 0.4787 1
F F7 4 0.0000 0.2241 0.5000 1
F F8 4 0.0168 0.5000 0.1852 1
F F9 4 0.0215 0.0000 0.1812 1
F F10 4 0.1355 0.0000 0.7466 1
F F11 4 0.2378 0.0000 0.2821 1
F F12 4 0.2500 0.2500 0.0000 1
] | 4.3 | 0.005 | 0.6356 | 0.0088 |
MP | K3Ni2F7 | data_[K6Ni4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0750]
_cell_length_b [4.0750]
_cell_length_c [21.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K3Ni2F7]
_chemical_formula_sum '[K6 Ni4 F14]'
_cell_volume [353.6460]
_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 0.0000 0.0000 0.3155 1
K K1 2 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.0000 0.0000 0.0963 1
F F3 8 0.0000 0.5000 0.0952 1
F F4 4 0.0000 0.0000 0.1910 1
F F5 2 0.0000 0.0000 0.0000 1
] | 3.583 | 0.0 | 0.5909 | 0.0 |
MP | AlSbO3 | data_[Al1Sb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7540]
_cell_length_b [3.7540]
_cell_length_c [3.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlSbO3]
_chemical_formula_sum '[Al1 Sb1 O3]'
_cell_volume [52.9016]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.135 | 0.32 | 0.3384 | 0.2184 |
MP | LiCdPO4 | data_[Li4Cd4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.9143]
_cell_length_b [4.8663]
_cell_length_c [6.3863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCdPO4]
_chemical_formula_sum '[Li4 Cd4 P4 O16]'
_cell_volume [339.1916]
_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 0.0029 0.5127 0.5068 1
Cd Cd1 4 0.2160 0.0439 0.2519 1
P P2 4 0.0886 0.1044 0.7491 1
O O3 4 0.0436 0.7737 0.2515 1
O O4 4 0.0923 0.7887 0.7460 1
O O5 4 0.1540 0.2395 0.5545 1
O O6 4 0.1557 0.2330 0.9443 1
] | 3.448 | 0.0 | 0.5816 | 0.0 |
MP | Ba3SbN | data_[Ba6Sb2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6672]
_cell_length_b [7.6672]
_cell_length_c [6.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3SbN]
_chemical_formula_sum '[Ba6 Sb2 N2]'
_cell_volume [343.9160]
_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 6 0.1595 0.3191 0.2500 1
Sb Sb1 2 0.3333 0.6667 0.7500 1
N N2 2 0.0000 0.0000 0.0000 1
] | 0.455 | 0.0 | 0.1926 | 0.0 |
MP | NaCa3UH16C3SO25F | data_[Na2Ca6U2H32C6S2O50F2]
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
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [9.6426]
_cell_length_b [9.6482]
_cell_length_c [14.2618]
_cell_angle_alpha [87.9232]
_cell_angle_beta [86.4778]
_cell_angle_gamma [60.2292]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCa3UH16C3SO25F]
_chemical_formula_sum '[Na2 Ca6 U2 H32 C6 S2 O50 F2]'
_cell_volume [1149.5139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0190 0.0004 0.2875 1
Ca Ca1 2 0.1447 0.5733 0.2270 1
Ca Ca2 2 0.3378 0.1117 0.2309 1
Ca Ca3 2 0.3969 0.6934 0.7811 1
U U4 2 0.3003 0.3358 0.8183 1
H H5 2 0.0136 0.3737 0.4129 1
H H6 2 0.0569 0.7033 0.4331 1
H H7 2 0.0735 0.7065 0.0323 1
H H8 2 0.1021 0.1927 0.6132 1
H H9 2 0.1642 0.5090 0.5479 1
H H10 2 0.1782 0.6993 0.6164 1
H H11 2 0.1965 0.5223 0.0155 1
H H12 2 0.2495 0.0505 0.4334 1
H H13 2 0.2854 0.7611 0.5721 1
H H14 2 0.3078 0.8878 0.3879 1
H H15 2 0.3171 0.6692 0.9961 1
H H16 2 0.3212 0.1673 0.5454 1
H H17 2 0.3693 0.9946 0.5872 1
H H18 2 0.3777 0.6234 0.4125 1
H H19 2 0.4706 0.6912 0.9810 1
H H20 2 0.4915 0.6780 0.4552 1
C C21 2 0.0418 0.6634 0.8095 1
C C22 2 0.2332 0.0778 0.8060 1
C C23 2 0.3703 0.7356 0.1982 1
S S24 2 0.3463 0.3315 0.3887 1
O O25 2 0.0152 0.7462 0.3706 1
O O26 2 0.0179 0.5404 0.8134 1
O O27 2 0.0290 0.0416 0.0093 1
O O28 2 0.0695 0.1936 0.1988 1
O O29 2 0.0824 0.6227 0.5556 1
O O30 2 0.1213 0.2281 0.8162 1
O O31 2 0.1730 0.6163 0.0531 1
O O32 2 0.1923 0.6243 0.8149 1
O O33 2 0.1946 0.3513 0.3522 1
O O34 2 0.2025 0.9678 0.7921 1
O O35 2 0.2282 0.7669 0.2166 1
O O36 2 0.2346 0.7571 0.6336 1
O O37 2 0.2557 0.0045 0.3716 1
O O38 2 0.2851 0.0876 0.5542 1
O O39 2 0.2874 0.3428 0.9486 1
O O40 2 0.3113 0.3356 0.6907 1
O O41 2 0.3378 0.3322 0.4928 1
O O42 2 0.3558 0.0722 0.0494 1
O O43 2 0.3704 0.4647 0.3500 1
O O44 2 0.3784 0.7113 0.4456 1
O O45 2 0.3791 0.0542 0.8102 1
O O46 2 0.3814 0.6956 0.9496 1
O O47 2 0.4112 0.8470 0.1873 1
O O48 2 0.4822 0.1767 0.3521 1
O O49 2 0.4917 0.5902 0.1892 1
F F50 2 0.3615 0.3290 0.1775 1
] | 0.48 | 0.038 | 0.1996 | 0.0438 |
MP | Fe3(PO4)4 | data_[Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0118]
_cell_length_b [11.8101]
_cell_length_c [8.8870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Fe3(PO4)4]
_chemical_formula_sum '[Fe6 P8 O32]'
_cell_volume [620.6173]
_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 0.1107 0.5863 0.7568 1
Fe Fe1 2 0.1312 0.2026 0.6388 1
Fe Fe2 2 0.4300 0.4285 0.2774 1
P P3 2 0.0372 0.9143 0.6041 1
P P4 2 0.1416 0.6296 0.1005 1
P P5 2 0.3714 0.3630 0.9123 1
P P6 2 0.4299 0.0917 0.4143 1
O O7 2 0.0110 0.8358 0.4629 1
O O8 2 0.0183 0.0421 0.5599 1
O O9 2 0.0810 0.0617 0.9006 1
O O10 2 0.0994 0.7191 0.2206 1
O O11 2 0.1409 0.3761 0.3011 1
O O12 2 0.1544 0.6775 0.9417 1
O O13 2 0.1750 0.4442 0.8497 1
O O14 2 0.2132 0.0751 0.2920 1
O O15 2 0.2641 0.8884 0.7110 1
O O16 2 0.3497 0.2573 0.8102 1
O O17 2 0.3586 0.5635 0.1629 1
O O18 2 0.3692 0.6247 0.6651 1
O O19 2 0.3747 0.3316 0.0816 1
O O20 2 0.3813 0.1868 0.5240 1
O O21 2 0.3927 0.9182 0.0774 1
O O22 2 0.4985 0.9812 0.5067 1
] | 0.359 | 0.18 | 0.164 | 0.1444 |
MP | Na6Te(PO5)6 | data_[Na12Te2P12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [11.5124]
_cell_length_b [11.5124]
_cell_length_c [11.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na6Te(PO5)6]
_chemical_formula_sum '[Na12 Te2 P12 O60]'
_cell_volume [1320.7034]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.1220 0.5621 0.2500 1
Na Na1 6 0.1304 0.2754 0.2500 1
Te Te2 2 0.0000 0.0000 0.0000 1
P P3 12 0.2484 0.4972 0.5053 1
O O4 12 0.0022 0.8790 0.6142 1
O O5 12 0.1866 0.5935 0.5354 1
O O6 12 0.1895 0.3805 0.5882 1
O O7 12 0.2338 0.4683 0.1239 1
O O8 6 0.0477 0.3569 0.7500 1
O O9 6 0.0752 0.6896 0.7500 1
] | 0.006 | 0.469 | 0.007 | 0.2835 |
MP | Sr4As2O | data_[Sr8As4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8835]
_cell_length_b [4.8835]
_cell_length_c [16.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr4As2O]
_chemical_formula_sum '[Sr8 As4 O2]'
_cell_volume [392.5361]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3262 1
Sr Sr1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.0000 0.1361 1
O O3 2 0.0000 0.0000 0.5000 1
] | 1.192 | 0.0 | 0.3478 | 0.0 |
MP | CrFeO4 | data_[Cr4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5883]
_cell_length_b [8.3987]
_cell_length_c [6.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CrFeO4]
_chemical_formula_sum '[Cr4 Fe4 O16]'
_cell_volume [297.2527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.3563 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.2329 0.0414 1
O O3 8 0.2388 0.0255 0.7500 1
] | 0.201 | 0.139 | 0.1086 | 0.1192 |
MP | MnFe2Ag2(PO4)3 | data_[Mn4Fe8Ag8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2480]
_cell_length_b [12.8228]
_cell_length_c [6.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnFe2Ag2(PO4)3]
_chemical_formula_sum '[Mn4 Fe8 Ag8 P12 O48]'
_cell_volume [944.1195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2326 0.7500 1
Fe Fe1 8 0.2217 0.3384 0.6285 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.0000 0.4902 0.2500 1
P P4 8 0.2369 0.3906 0.1253 1
P P5 4 0.0000 0.2162 0.2500 1
O O6 8 0.0461 0.2855 0.4643 1
O O7 8 0.1001 0.1443 0.2437 1
O O8 8 0.1289 0.1031 0.8247 1
O O9 8 0.1659 0.3362 0.8962 1
O O10 8 0.1793 0.4996 0.6160 1
O O11 8 0.2242 0.3246 0.3142 1
] | 0.244 | 0.037 | 0.125 | 0.0429 |
MP | Li6CrSn3(PO4)6 | data_[Li6Cr1Sn3P6O24]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5157]
_cell_length_b [8.6315]
_cell_length_c [8.6644]
_cell_angle_alpha [63.6945]
_cell_angle_beta [65.2568]
_cell_angle_gamma [64.5230]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6CrSn3(PO4)6]
_chemical_formula_sum '[Li6 Cr1 Sn3 P6 O24]'
_cell_volume [494.5305]
_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 0.1595 0.3726 0.7429 1
Li Li1 1 0.2132 0.8658 0.6744 1
Li Li2 1 0.5353 0.5159 0.4707 1
Li Li3 1 0.6820 0.2113 0.8653 1
Li Li4 1 0.8606 0.6835 0.2285 1
Li Li5 1 0.9895 0.9780 0.0283 1
Cr Cr6 1 0.8463 0.8361 0.8466 1
Sn Sn7 1 0.1485 0.1467 0.1446 1
Sn Sn8 1 0.3600 0.3530 0.3627 1
Sn Sn9 1 0.6567 0.6659 0.6679 1
P P10 1 0.0786 0.7454 0.4137 1
P P11 1 0.2375 0.5527 0.9539 1
P P12 1 0.4259 0.0625 0.7527 1
P P13 1 0.5553 0.9614 0.2486 1
P P14 1 0.7415 0.4187 0.0697 1
P P15 1 0.9609 0.2429 0.5583 1
O O16 1 0.0265 0.8022 0.5760 1
O O17 1 0.0330 0.1982 0.3817 1
O O18 1 0.0717 0.7275 0.9562 1
O O19 1 0.1077 0.9028 0.2306 1
O O20 1 0.1084 0.3116 0.5522 1
O O21 1 0.1810 0.3976 0.9637 1
O O22 1 0.2398 0.1038 0.8991 1
O O23 1 0.2669 0.5910 0.4188 1
O O24 1 0.2961 0.4908 0.1232 1
O O25 1 0.3805 0.5946 0.7709 1
O O26 1 0.4053 0.0224 0.1595 1
O O27 1 0.4106 0.9296 0.6911 1
O O28 1 0.4198 0.2570 0.6067 1
O O29 1 0.5053 0.1020 0.3400 1
O O30 1 0.5735 0.7668 0.3857 1
O O31 1 0.5953 0.0005 0.8103 1
O O32 1 0.6025 0.4130 0.2598 1
O O33 1 0.6661 0.4073 0.9434 1
O O34 1 0.7381 0.9594 0.1008 1
O O35 1 0.7696 0.3812 0.5775 1
O O36 1 0.7977 0.5892 0.0026 1
O O37 1 0.9063 0.2412 0.0904 1
O O38 1 0.9445 0.6784 0.4035 1
O O39 1 0.9515 0.0709 0.7276 1
] | 1.978 | 0.085 | 0.4527 | 0.082 |
MP | Li4Ti5S12 | data_[Li8Ti10S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4933]
_cell_length_b [11.6606]
_cell_length_c [12.0161]
_cell_angle_alpha [72.8603]
_cell_angle_beta [76.5555]
_cell_angle_gamma [78.3806]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Ti5S12]
_chemical_formula_sum '[Li8 Ti10 S24]'
_cell_volume [836.8886]
_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 2 0.1466 0.4072 0.4042 1
Li Li1 2 0.2745 0.9121 0.0217 1
Li Li2 2 0.3096 0.7669 0.5563 1
Li Li3 2 0.3560 0.5807 0.1107 1
Ti Ti4 2 0.1243 0.5924 0.8602 1
Ti Ti5 2 0.1893 0.2754 0.9226 1
Ti Ti6 2 0.1918 0.0923 0.6777 1
Ti Ti7 2 0.2613 0.0916 0.2763 1
Ti Ti8 2 0.4206 0.4260 0.6468 1
S S9 2 0.0464 0.4297 0.7723 1
S S10 2 0.0501 0.2655 0.3024 1
S S11 2 0.1025 0.1034 0.8669 1
S S12 2 0.1105 0.9184 0.3844 1
S S13 2 0.1716 0.7312 0.9470 1
S S14 2 0.2450 0.4202 0.0172 1
S S15 2 0.2528 0.5707 0.4840 1
S S16 2 0.3201 0.2636 0.5693 1
S S17 2 0.3415 0.1022 0.0827 1
S S18 2 0.4312 0.9196 0.6570 1
S S19 2 0.4595 0.5824 0.7295 1
S S20 2 0.4656 0.7313 0.1926 1
] | 1.032 | 0.071 | 0.3206 | 0.0714 |
MP | Cs2CrH2Cl5O | data_[Cs8Cr4H8Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.5012]
_cell_length_b [18.0372]
_cell_length_c [8.1635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2CrH2Cl5O]
_chemical_formula_sum '[Cs8 Cr4 H8 Cl20 O4]'
_cell_volume [1104.5253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0276 0.7500 1
Cs Cs1 4 0.0000 0.2503 0.2500 1
Cr Cr2 4 0.0000 0.3864 0.7500 1
H H3 8 0.0000 0.4645 0.1519 1
Cl Cl4 16 0.2222 0.3909 0.5403 1
Cl Cl5 4 0.0000 0.2567 0.7500 1
O O6 4 0.0000 0.4960 0.2500 1
] | 2.514 | 0.014 | 0.5068 | 0.0199 |
MP | SbH36S4N11 | data_[Sb2H72S8N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7200]
_cell_length_b [12.9166]
_cell_length_c [9.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SbH36S4N11]
_chemical_formula_sum '[Sb2 H72 S8 N22]'
_cell_volume [1082.7363]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.2837 0.8723 0.6774 1
H H1 2 0.0266 0.5971 0.8628 1
H H2 2 0.0295 0.6771 0.5284 1
H H3 2 0.0602 0.8222 0.0497 1
H H4 2 0.0625 0.2486 0.5956 1
H H5 2 0.0745 0.3360 0.2498 1
H H6 2 0.0848 0.4372 0.5618 1
H H7 2 0.0991 0.0594 0.0370 1
H H8 2 0.1126 0.5940 0.2688 1
H H9 2 0.1200 0.1282 0.5780 1
H H10 2 0.1293 0.0306 0.2040 1
H H11 2 0.1335 0.4099 0.8543 1
H H12 2 0.1470 0.2173 0.2101 1
H H13 2 0.1500 0.2513 0.3790 1
H H14 2 0.1916 0.7338 0.1338 1
H H15 2 0.1929 0.7661 0.9622 1
H H16 2 0.2164 0.4727 0.4707 1
H H17 2 0.2173 0.3002 0.9059 1
H H18 2 0.2188 0.6877 0.3534 1
H H19 2 0.2200 0.3955 0.0162 1
H H20 2 0.2246 0.5182 0.6272 1
H H21 2 0.2570 0.8538 0.0852 1
H H22 2 0.2694 0.3167 0.2796 1
H H23 2 0.3034 0.5909 0.2808 1
H H24 2 0.3302 0.1408 0.9028 1
H H25 2 0.3429 0.0851 0.3869 1
H H26 2 0.3488 0.3429 0.6027 1
H H27 2 0.4249 0.2259 0.5458 1
H H28 2 0.4394 0.2527 0.7195 1
H H29 2 0.4519 0.9549 0.0064 1
H H30 2 0.4550 0.8228 0.3822 1
H H31 2 0.4665 0.0002 0.1659 1
H H32 2 0.4699 0.3841 0.8625 1
H H33 2 0.4815 0.6328 0.6238 1
H H34 2 0.4873 0.0602 0.5104 1
H H35 2 0.4913 0.1094 0.8550 1
H H36 2 0.4950 0.1899 0.9867 1
S S37 2 0.1099 0.9733 0.7822 1
S S38 2 0.2126 0.8815 0.4327 1
S S39 2 0.2756 0.6993 0.7601 1
S S40 2 0.4590 0.4356 0.2541 1
N N41 2 0.0801 0.1938 0.5242 1
N N42 2 0.0895 0.0876 0.1336 1
N N43 2 0.1506 0.3587 0.9352 1
N N44 2 0.1619 0.2809 0.2790 1
N N45 2 0.1747 0.7944 0.0579 1
N N46 2 0.2022 0.4518 0.5691 1
N N47 2 0.2091 0.6397 0.2683 1
N N48 2 0.4349 0.1719 0.8895 1
N N49 2 0.4386 0.2871 0.6219 1
N N50 2 0.4414 0.1175 0.4426 1
N N51 2 0.4416 0.9352 0.1064 1
] | 2.222 | 0.0 | 0.4787 | 0.0 |
MP | LiFe2(PO4)3 | data_[Li2Fe4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2550]
_cell_length_b [8.2672]
_cell_length_c [8.8590]
_cell_angle_alpha [90.2741]
_cell_angle_beta [117.6248]
_cell_angle_gamma [119.5473]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe2(PO4)3]
_chemical_formula_sum '[Li2 Fe4 P6 O24]'
_cell_volume [444.1103]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1689 0.9395 0.8795 1
Fe Fe1 2 0.2935 0.1465 0.4294 1
Fe Fe2 2 0.2998 0.6472 0.9546 1
P P3 2 0.2086 0.4709 0.2472 1
P P4 2 0.2223 0.2584 0.7531 1
P P5 2 0.4910 0.9577 0.7518 1
O O6 2 0.0102 0.4892 0.1866 1
O O7 2 0.0106 0.1003 0.7408 1
O O8 2 0.1415 0.2638 0.2543 1
O O9 2 0.2171 0.2345 0.5804 1
O O10 2 0.2759 0.4960 0.1040 1
O O11 2 0.2902 0.4707 0.8109 1
O O12 2 0.3158 0.8438 0.0881 1
O O13 2 0.3231 0.8194 0.8032 1
O O14 2 0.3578 0.9877 0.5801 1
O O15 2 0.3770 0.1171 0.2576 1
O O16 2 0.3898 0.2174 0.9043 1
O O17 2 0.3992 0.6266 0.4252 1
] | 0.137 | 0.108 | 0.0817 | 0.0985 |
MP | Cs2GaAgBr6 | data_[Cs8Ga4Ag4Br24]
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
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9877]
_cell_length_b [10.9877]
_cell_length_c [10.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2GaAgBr6]
_chemical_formula_sum '[Cs8 Ga4 Ag4 Br24]'
_cell_volume [1326.5263]
_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
Ag Ag2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2374 1
] | 0.055 | 0.087 | 0.0406 | 0.0835 |
MP | Cs2NaErCl6 | data_[Cs8Na4Er4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8729]
_cell_length_b [10.8729]
_cell_length_c [10.8729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaErCl6]
_chemical_formula_sum '[Cs8 Na4 Er4 Cl24]'
_cell_volume [1285.4101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Er Er2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2411 1
] | 5.342 | 0.0 | 0.6897 | 0.0 |
MP | Co20(As4O19)3 | data_[Co80As48O228]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.1584]
_cell_length_b [22.2109]
_cell_length_c [13.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Co20(As4O19)3]
_chemical_formula_sum '[Co80 As48 O228]'
_cell_volume [4306.0903]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0221 0.4669 0.4137 1
Co Co1 4 0.0411 0.2893 0.8983 1
Co Co2 4 0.1061 0.2887 0.7466 1
Co Co3 4 0.1191 0.4660 0.2333 1
Co Co4 4 0.1441 0.2503 0.3930 1
Co Co5 4 0.1514 0.4287 0.6544 1
Co Co6 4 0.1586 0.0725 0.1513 1
Co Co7 4 0.1918 0.0352 0.5806 1
Co Co8 4 0.2085 0.2101 0.0671 1
Co Co9 4 0.2662 0.2138 0.9122 1
Co Co10 4 0.2847 0.0357 0.4034 1
Co Co11 4 0.3172 0.0708 0.8214 1
Co Co12 4 0.3264 0.4227 0.3215 1
Co Co13 4 0.3557 0.4677 0.7500 1
Co Co14 4 0.3716 0.2896 0.2333 1
Co Co15 4 0.4399 0.2892 0.0860 1
Co Co16 4 0.4490 0.4657 0.5650 1
Co Co17 4 0.4553 0.2501 0.7059 1
Co Co18 4 0.4863 0.4283 0.9909 1
Co Co19 4 0.4914 0.0749 0.4859 1
As As20 4 0.0589 0.1033 0.3087 1
As As21 4 0.1324 0.3235 0.1643 1
As As22 4 0.1451 0.0827 0.8956 1
As As23 4 0.1499 0.8242 0.1227 1
As As24 4 0.2247 0.3999 0.4762 1
As As25 4 0.3020 0.1751 0.3269 1
As As26 4 0.3117 0.4160 0.0642 1
As As27 4 0.3236 0.3227 0.7955 1
As As28 4 0.3984 0.1043 0.6485 1
As As29 4 0.4745 0.3235 0.5048 1
As As30 4 0.4804 0.0840 0.2304 1
As As31 4 0.4827 0.8232 0.4541 1
O O32 4 0.0020 0.2303 0.7342 1
O O33 4 0.0079 0.2841 0.3625 1
O O34 4 0.0175 0.2808 0.5724 1
O O35 4 0.0248 0.1096 0.0734 1
O O36 4 0.0314 0.1530 0.5723 1
O O37 4 0.0324 0.3459 0.7805 1
O O38 4 0.0351 0.9159 0.2883 1
O O39 4 0.0436 0.1814 0.2946 1
O O40 4 0.0523 0.3871 0.5033 1
O O41 4 0.0564 0.3426 0.0263 1
O O42 4 0.0659 0.4511 0.7084 1
O O43 4 0.0664 0.7834 0.5022 1
O O44 4 0.0678 0.0174 0.5914 1
O O45 4 0.0782 0.2847 0.2279 1
O O46 4 0.0878 0.0834 0.4431 1
O O47 4 0.0899 0.4979 0.0521 1
O O48 4 0.1284 0.4440 0.3817 1
O O49 4 0.1565 0.0807 0.2986 1
O O50 4 0.1581 0.0459 0.0127 1
O O51 4 0.1696 0.7301 0.4033 1
O O52 4 0.1717 0.7866 0.0328 1
O O53 4 0.1831 0.7813 0.2409 1
O O54 4 0.1876 0.3880 0.2385 1
O O55 4 0.1962 0.1532 0.9455 1
O O56 4 0.2015 0.4156 0.9576 1
O O57 4 0.2030 0.3437 0.7367 1
O O58 4 0.2049 0.3250 0.4596 1
O O59 4 0.2203 0.1120 0.6744 1
O O60 4 0.2236 0.2800 0.1711 1
O O61 4 0.2276 0.0464 0.8706 1
O O62 4 0.2282 0.1536 0.1876 1
O O63 4 0.2356 0.4841 0.7586 1
O O64 4 0.2426 0.2120 0.3813 1
O O65 4 0.2528 0.4217 0.6098 1
O O66 4 0.2563 0.0027 0.2160 1
O O67 4 0.2987 0.0634 0.5515 1
O O68 4 0.3218 0.4221 0.4650 1
O O69 4 0.3243 0.2273 0.0796 1
O O70 4 0.3263 0.4508 0.1840 1
O O71 4 0.3428 0.2857 0.7010 1
O O72 4 0.3524 0.2808 0.9154 1
O O73 4 0.3547 0.1103 0.4005 1
O O74 4 0.3587 0.3445 0.1111 1
O O75 4 0.3629 0.1569 0.8991 1
O O76 4 0.3716 0.0832 0.1210 1
O O77 4 0.3788 0.1800 0.6295 1
O O78 4 0.3890 0.3886 0.8447 1
O O79 4 0.3934 0.4521 0.0377 1
O O80 4 0.3935 0.2173 0.3323 1
O O81 4 0.3958 0.3425 0.3661 1
O O82 4 0.4011 0.0172 0.9252 1
O O83 4 0.4171 0.2844 0.5601 1
O O84 4 0.4221 0.4959 0.3852 1
O O85 4 0.4223 0.0811 0.7799 1
O O86 4 0.4606 0.5613 0.2145 1
O O87 4 0.4927 0.0483 0.3485 1
O O88 4 0.4927 0.0782 0.6341 1
] | 0.107 | 0.134 | 0.0678 | 0.1159 |
MP | Li2MnV(P2O7)2 | data_[Li6Mn3V3P12O42]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8687]
_cell_length_b [8.2961]
_cell_length_c [20.1176]
_cell_angle_alpha [89.5361]
_cell_angle_beta [84.5604]
_cell_angle_gamma [89.7654]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnV(P2O7)2]
_chemical_formula_sum '[Li6 Mn3 V3 P12 O42]'
_cell_volume [808.8838]
_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 1 0.0485 0.1377 0.2253 1
Li Li1 1 0.2856 0.6385 0.1079 1
Li Li2 1 0.3837 0.1379 0.5581 1
Li Li3 1 0.6184 0.6399 0.4421 1
Li Li4 1 0.7185 0.1402 0.8908 1
Li Li5 1 0.9489 0.6405 0.7753 1
Mn Mn6 1 0.6388 0.0008 0.4232 1
Mn Mn7 1 0.6961 0.5029 0.9095 1
Mn Mn8 1 0.9705 0.0028 0.7566 1
V V9 1 0.0276 0.4989 0.2430 1
V V10 1 0.3055 0.9988 0.0904 1
V V11 1 0.3614 0.5007 0.5759 1
P P12 1 0.1061 0.8213 0.5075 1
P P13 1 0.1491 0.2157 0.3625 1
P P14 1 0.1841 0.7160 0.9708 1
P P15 1 0.2272 0.3227 0.8280 1
P P16 1 0.4393 0.8237 0.8388 1
P P17 1 0.4818 0.2165 0.6962 1
P P18 1 0.5156 0.7121 0.3044 1
P P19 1 0.5593 0.3182 0.1589 1
P P20 1 0.7737 0.8196 0.1744 1
P P21 1 0.8164 0.2128 0.0292 1
P P22 1 0.8493 0.7130 0.6375 1
P P23 1 0.8923 0.3201 0.4940 1
O O24 1 0.0110 0.3444 0.4162 1
O O25 1 0.0290 0.4668 0.8392 1
O O26 1 0.0380 0.5640 0.6373 1
O O27 1 0.0842 0.1601 0.8354 1
O O28 1 0.0988 0.1722 0.0517 1
O O29 1 0.1431 0.3259 0.5350 1
O O30 1 0.1636 0.3045 0.2956 1
O O31 1 0.1709 0.8045 0.0371 1
O O32 1 0.1895 0.8291 0.7966 1
O O33 1 0.2339 0.6728 0.2817 1
O O34 1 0.2526 0.6577 0.5026 1
O O35 1 0.2968 0.0667 0.6951 1
O O36 1 0.3047 0.9638 0.4942 1
O O37 1 0.3195 0.8461 0.9163 1
O O38 1 0.3469 0.3459 0.7502 1
O O39 1 0.3579 0.4603 0.1722 1
O O40 1 0.3700 0.5660 0.9723 1
O O41 1 0.4132 0.1549 0.1641 1
O O42 1 0.4397 0.1753 0.3814 1
O O43 1 0.4760 0.3280 0.8700 1
O O44 1 0.4954 0.3063 0.6296 1
O O45 1 0.4966 0.7953 0.3718 1
O O46 1 0.5275 0.8229 0.1319 1
O O47 1 0.5674 0.6723 0.6153 1
O O48 1 0.5826 0.6605 0.8316 1
O O49 1 0.6294 0.0640 0.0298 1
O O50 1 0.6382 0.9672 0.8272 1
O O51 1 0.6542 0.8459 0.2514 1
O O52 1 0.6782 0.3459 0.0819 1
O O53 1 0.6938 0.4638 0.5056 1
O O54 1 0.7048 0.5629 0.3042 1
O O55 1 0.7472 0.1578 0.5019 1
O O56 1 0.7729 0.1746 0.7149 1
O O57 1 0.8058 0.3217 0.2015 1
O O58 1 0.8309 0.7971 0.7047 1
O O59 1 0.8358 0.2971 0.9616 1
O O60 1 0.8612 0.8233 0.4639 1
O O61 1 0.8940 0.6748 0.9520 1
O O62 1 0.9208 0.6556 0.1689 1
O O63 1 0.9656 0.0659 0.3608 1
O O64 1 0.9747 0.9605 0.1607 1
O O65 1 0.9859 0.8472 0.5842 1
] | 0.274 | 0.013 | 0.1358 | 0.0188 |
MP | Li2TeO4 | data_[Li8Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [6.1345]
_cell_length_b [6.1345]
_cell_length_c [8.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Li2TeO4]
_chemical_formula_sum '[Li8 Te4 O16]'
_cell_volume [318.4050]
_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 0.2541 0.2541 0.3750 1
Li Li1 4 0.2874 0.5000 0.7500 1
Te Te2 4 0.0000 0.2688 0.0000 1
O O3 8 0.0185 0.2248 0.7665 1
O O4 8 0.2313 0.4672 0.0059 1
] | 2.42 | 0.0 | 0.4981 | 0.0 |
MP | SnC | data_[Sn4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.0866]
_cell_length_b [5.0866]
_cell_length_c [5.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SnC]
_chemical_formula_sum '[Sn4 C4]'
_cell_volume [131.6097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
C C1 4 0.2500 0.2500 0.7500 1
] | 0.626 | 0.818 | 0.2371 | 0.4034 |
MP | Hg3Se3O10 | data_[Hg6Se6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.6700]
_cell_length_b [5.4475]
_cell_length_c [11.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Hg3Se3O10]
_chemical_formula_sum '[Hg6 Se6 O20]'
_cell_volume [511.2449]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0036 0.7535 0.1281 1
Hg Hg1 2 0.0073 0.7428 0.6278 1
Hg Hg2 2 0.3793 0.2576 0.2071 1
Se Se3 2 0.2574 0.7752 0.9608 1
Se Se4 2 0.2607 0.7128 0.4209 1
Se Se5 2 0.3540 0.2498 0.7152 1
O O6 2 0.1027 0.8805 0.8322 1
O O7 2 0.1129 0.5944 0.4818 1
O O8 2 0.1493 0.9338 0.3156 1
O O9 2 0.1599 0.5370 0.0135 1
O O10 2 0.2248 0.9986 0.0605 1
O O11 2 0.2336 0.4197 0.7725 1
O O12 2 0.2422 0.4724 0.3191 1
O O13 2 0.2558 0.0655 0.6003 1
O O14 2 0.4716 0.0756 0.8353 1
O O15 2 0.4779 0.4375 0.6658 1
] | 1.869 | 0.0 | 0.4403 | 0.0 |
MP | CsB5O8 | data_[Cs8B40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1266]
_cell_length_b [12.3049]
_cell_length_c [15.1712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsB5O8]
_chemical_formula_sum '[Cs8 B40 O64]'
_cell_volume [1517.0780]
_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 0.0455 0.2126 0.6231 1
B B1 8 0.0129 0.5353 0.6626 1
B B2 8 0.0299 0.2309 0.8749 1
B B3 8 0.0500 0.0944 0.2933 1
B B4 8 0.1195 0.6002 0.0779 1
B B5 8 0.1771 0.0801 0.9528 1
O O6 8 0.0471 0.5390 0.1450 1
O O7 8 0.0534 0.6412 0.6736 1
O O8 8 0.0832 0.0460 0.2136 1
O O9 8 0.0936 0.7088 0.0719 1
O O10 8 0.0979 0.0010 0.9025 1
O O11 8 0.1066 0.1966 0.3090 1
O O12 8 0.1554 0.1875 0.9361 1
O O13 8 0.2183 0.5432 0.0191 1
] | 6.187 | 0.0 | 0.7269 | 0.0 |
MP | Ca3AsBr3 | data_[Ca3As1Br3]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.9659]
_cell_length_b [5.9659]
_cell_length_c [5.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3AsBr3]
_chemical_formula_sum '[Ca3 As1 Br3]'
_cell_volume [212.3368]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.5000 1
As As1 1 0.0000 0.0000 0.0000 1
Br Br2 3 0.0000 0.5000 0.5000 1
] | 1.673 | 0.0 | 0.4165 | 0.0 |
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