Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Li3V3(CoO6)2 | data_[Li12V12Co8O48]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7955]
_cell_length_b [9.1868]
_cell_length_c [14.9427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3V3(CoO6)2]
_chemical_formula_sum '[Li12 V12 Co8 O48]'
_cell_volume [1001.7237]
_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 0.0016 0.2237 0.8207 1
Li Li1 4 0.2831 0.5060 0.3447 1
Li Li2 4 0.3719 0.5882 0.8013 1
V V3 4 0.0303 0.1158 0.1435 1
V V4 4 0.2648 0.6204 0.1474 1
V V5 4 0.4517 0.2469 0.4910 1
Co Co6 4 0.1306 0.5299 0.8848 1
Co Co7 4 0.3521 0.5215 0.6054 1
O O8 4 0.0183 0.2155 0.6913 1
O O9 4 0.1203 0.5149 0.7484 1
O O10 4 0.1230 0.5782 0.1927 1
O O11 4 0.1543 0.5773 0.0120 1
O O12 4 0.1646 0.1094 0.0938 1
O O13 4 0.1948 0.5542 0.4473 1
O O14 4 0.2331 0.1714 0.4294 1
O O15 4 0.2871 0.6881 0.6599 1
O O16 4 0.3794 0.6183 0.9390 1
O O17 4 0.4583 0.1609 0.8925 1
O O18 4 0.4687 0.5280 0.2232 1
O O19 4 0.4897 0.1288 0.0921 1
] | 1.237 | 0.355 |
MP | Co5(P2O7)4 | data_[Co10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [9.3655]
_cell_length_b [10.6816]
_cell_length_c [12.6233]
_cell_angle_alpha [86.1169]
_cell_angle_beta [73.8407]
_cell_angle_gamma [64.3043]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co5(P2O7)4]
_chemical_formula_sum '[Co10 P16 O56]'
_cell_volume [1090.9319]
_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
[
Co Co0 2 0.0948 0.2842 0.3800 1
Co Co1 2 0.1002 0.2859 0.8975 1
Co Co2 2 0.1914 0.0081 0.7408 1
Co Co3 2 0.4909 0.2536 0.4420 1
Co Co4 2 0.4910 0.7506 0.0653 1
P P5 2 0.1563 0.7140 0.2107 1
P P6 2 0.1847 0.5429 0.4011 1
P P7 2 0.1980 0.7154 0.7119 1
P P8 2 0.2091 0.5375 0.8990 1
P P9 2 0.2954 0.0508 0.4630 1
P P10 2 0.3073 0.0401 0.9555 1
P P11 2 0.4372 0.1943 0.6946 1
P P12 2 0.4538 0.1895 0.1917 1
O O13 2 0.0265 0.8558 0.2703 1
O O14 2 0.0614 0.6827 0.7000 1
O O15 2 0.0664 0.6675 0.4827 1
O O16 2 0.0684 0.6368 0.1790 1
O O17 2 0.0724 0.6685 0.9699 1
O O18 2 0.0914 0.4677 0.3737 1
O O19 2 0.1262 0.8633 0.7684 1
O O20 2 0.1347 0.4516 0.8626 1
O O21 2 0.1382 0.0904 0.4289 1
O O22 2 0.1628 0.0608 0.9057 1
O O23 2 0.2515 0.6154 0.2949 1
O O24 2 0.2703 0.1847 0.7427 1
O O25 2 0.2743 0.2282 0.2505 1
O O26 2 0.2876 0.6021 0.7902 1
O O27 2 0.2896 0.1901 0.9691 1
O O28 2 0.2923 0.7216 0.1158 1
O O29 2 0.3130 0.9657 0.5670 1
O O30 2 0.3133 0.1872 0.4705 1
O O31 2 0.3270 0.9540 0.0541 1
O O32 2 0.3307 0.6983 0.6031 1
O O33 2 0.3364 0.4454 0.4339 1
O O34 2 0.3518 0.4511 0.9460 1
O O35 2 0.4373 0.2918 0.6005 1
O O36 2 0.4422 0.8216 0.7290 1
O O37 2 0.4465 0.9608 0.3620 1
O O38 2 0.4747 0.9674 0.8572 1
O O39 2 0.4766 0.2756 0.0921 1
O O40 2 0.4944 0.7787 0.2180 1
] | 0.017 | 0.0161 |
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 | 0.3891 |
MP | LiCoPO4 | data_[Li24Co24P24O96]
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 [P6_1]
_cell_length_a [9.7097]
_cell_length_b [9.7097]
_cell_length_c [23.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li24 Co24 P24 O96]'
_cell_volume [1879.6868]
_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
[
Li Li0 6 0.0893 0.7541 0.9195 1
Li Li1 6 0.0950 0.8209 0.2749 1
Li Li2 6 0.1281 0.7596 0.5945 1
Li Li3 6 0.3109 0.6683 0.7556 1
Co Co4 6 0.0025 0.9883 0.2045 1
Co Co5 6 0.0245 0.5715 0.0460 1
Co Co6 6 0.0481 0.4872 0.8494 1
Co Co7 6 0.0626 0.4616 0.1948 1
P P8 6 0.0813 0.7467 0.4694 1
P P9 6 0.0876 0.7881 0.7882 1
P P10 6 0.1371 0.7928 0.1385 1
P P11 6 0.2912 0.6562 0.2929 1
O O12 6 0.0126 0.6492 0.5252 1
O O13 6 0.0151 0.6775 0.8416 1
O O14 6 0.0248 0.3461 0.9165 1
O O15 6 0.0296 0.1583 0.2640 1
O O16 6 0.0358 0.7999 0.1897 1
O O17 6 0.0491 0.7886 0.0812 1
O O18 6 0.0600 0.3002 0.1405 1
O O19 6 0.0711 0.3819 0.4731 1
O O20 6 0.0749 0.9066 0.4747 1
O O21 6 0.1193 0.6909 0.7420 1
O O22 6 0.1331 0.6588 0.3014 1
O O23 6 0.1398 0.6321 0.1369 1
O O24 6 0.1728 0.5930 0.6109 1
O O25 6 0.2086 0.4664 0.7951 1
O O26 6 0.2589 0.6707 0.0139 1
O O27 6 0.2651 0.5422 0.2400 1
] | 1.825 | 0.4351 |
MP | Mg2ZnGa | data_[Mg4Zn2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6552]
_cell_length_b [11.1437]
_cell_length_c [15.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2ZnGa]
_chemical_formula_sum '[Mg4 Zn2 Ga2]'
_cell_volume [1870.4166]
_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 4 0.2475 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.5000 1
] | 0.071 | 0.0495 |
MP | LiTbO2 | data_[Li4Tb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3094]
_cell_length_b [3.4138]
_cell_length_c [5.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiTbO2]
_chemical_formula_sum '[Li4 Tb4 O8]'
_cell_volume [206.2771]
_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 0.0663 0.2500 0.4027 1
Tb Tb1 4 0.1406 0.7500 0.9537 1
O O2 4 0.0266 0.2500 0.7582 1
O O3 4 0.2053 0.2500 0.1926 1
] | 4.547 | 0.6494 |
MP | Li7P3S11 | data_[Li14P6S22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1888]
_cell_length_b [12.6279]
_cell_length_c [12.6731]
_cell_angle_alpha [107.4833]
_cell_angle_beta [103.5524]
_cell_angle_gamma [101.8604]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7P3S11]
_chemical_formula_sum '[Li14 P6 S22]'
_cell_volume [876.7673]
_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 0.0141 0.3190 0.3200 1
Li Li1 2 0.1373 0.6173 0.8872 1
Li Li2 2 0.2135 0.0356 0.7542 1
Li Li3 2 0.2645 0.3317 0.8961 1
Li Li4 2 0.3036 0.8213 0.2945 1
Li Li5 2 0.3765 0.6568 0.4923 1
Li Li6 2 0.4234 0.1353 0.1213 1
P P7 2 0.1233 0.8329 0.0560 1
P P8 2 0.1695 0.2115 0.5456 1
P P9 2 0.4882 0.5245 0.7224 1
S S10 2 0.0921 0.1836 0.6828 1
S S11 2 0.1054 0.8368 0.6013 1
S S12 2 0.1447 0.6829 0.0874 1
S S13 2 0.1723 0.8233 0.8990 1
S S14 2 0.2038 0.5021 0.2950 1
S S15 2 0.2055 0.1543 0.9487 1
S S16 2 0.2190 0.3957 0.5688 1
S S17 2 0.3638 0.9712 0.1965 1
S S18 2 0.4295 0.6686 0.6929 1
S S19 2 0.4382 0.5184 0.8722 1
S S20 2 0.4440 0.1598 0.5170 1
] | 2.488 | 0.5045 |
MP | BaNaFeF6 | data_[Ba8Na8Fe8F48]
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
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.4957]
_cell_length_b [5.6602]
_cell_length_c [10.0581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BaNaFeF6]
_chemical_formula_sum '[Ba8 Na8 Fe8 F48]'
_cell_volume [1109.8929]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1115 0.7588 0.3667 1
Ba Ba1 4 0.1376 0.2574 0.0017 1
Na Na2 4 0.0646 0.2562 0.6404 1
Na Na3 4 0.1871 0.7636 0.7272 1
Fe Fe4 4 0.0077 0.7643 0.7633 1
Fe Fe5 4 0.2432 0.2508 0.6045 1
F F6 4 0.0344 0.4978 0.1642 1
F F7 4 0.0354 0.0551 0.8546 1
F F8 4 0.0563 0.2970 0.4075 1
F F9 4 0.0592 0.0289 0.1718 1
F F10 4 0.0723 0.8458 0.6184 1
F F11 4 0.0782 0.5471 0.8226 1
F F12 4 0.1763 0.4787 0.5434 1
F F13 4 0.1782 0.1808 0.7497 1
F F14 4 0.1918 0.5339 0.1950 1
F F15 4 0.1920 0.8013 0.9598 1
F F16 4 0.2107 0.9686 0.5127 1
F F17 4 0.2121 0.0085 0.2021 1
] | 4.059 | 0.6214 |
MP | CaMg14MnO16 | data_[Ca1Mg14Mn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3397]
_cell_length_b [8.6281]
_cell_length_c [8.6400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaMg14MnO16]
_chemical_formula_sum '[Ca1 Mg14 Mn1 O16]'
_cell_volume [323.5097]
_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 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2544 0.2525 1
Mg Mg2 2 0.5000 0.0000 0.2539 1
Mg Mg3 2 0.5000 0.2524 0.5000 1
Mg Mg4 2 0.5000 0.2558 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2506 1
Mg Mg6 1 0.0000 0.5000 0.0000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Mn Mn8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2495 0.2503 1
O O10 2 0.0000 0.0000 0.2571 1
O O11 2 0.0000 0.2600 0.5000 1
O O12 2 0.0000 0.2639 0.0000 1
O O13 2 0.0000 0.5000 0.2513 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.688 | 0.4184 |
MP | Cs2ScInI6 | data_[Cs8Sc4In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5023]
_cell_length_b [12.5023]
_cell_length_c [12.5023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScInI6]
_chemical_formula_sum '[Cs8 Sc4 In4 I24]'
_cell_volume [1954.2052]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2323 1
] | 1.947 | 0.4492 |
MP | Sr2CrO4 | data_[Sr16Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.3838]
_cell_length_b [5.9098]
_cell_length_c [10.1219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr2CrO4]
_chemical_formula_sum '[Sr16 Cr8 O32]'
_cell_volume [860.4238]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0463 0.7237 0.7757 1
Sr Sr1 4 0.1188 0.6935 0.4140 1
Sr Sr2 4 0.1304 0.2228 0.0027 1
Sr Sr3 4 0.2048 0.1924 0.6404 1
Cr Cr4 4 0.0245 0.7762 0.1262 1
Cr Cr5 4 0.2307 0.1968 0.2883 1
O O6 4 0.0131 0.5538 0.0083 1
O O7 4 0.0287 0.9701 0.5583 1
O O8 4 0.0452 0.2832 0.7715 1
O O9 4 0.1239 0.3408 0.2532 1
O O10 4 0.1390 0.8581 0.1785 1
O O11 4 0.1984 0.6331 0.6433 1
O O12 4 0.2022 0.9456 0.8465 1
O O13 4 0.2434 0.9992 0.4233 1
] | 1.997 | 0.4548 |
MP | Si2N2O | data_[Si32N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.4945]
_cell_length_b [5.4945]
_cell_length_c [23.3661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Si2N2O]
_chemical_formula_sum '[Si32 N32 O16]'
_cell_volume [705.4125]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.0000 0.2497 0.9569 1
Si Si1 8 0.0000 0.0000 0.1689 1
Si Si2 8 0.0000 0.2500 0.6250 1
N N3 16 0.0000 0.2368 0.0377 1
N N4 16 0.0000 0.2371 0.3745 1
O O5 16 0.0000 0.2151 0.7015 1
] | 4.441 | 0.6436 |
MP | Er2H16S3O20 | data_[Er8H64S12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4676]
_cell_length_b [6.6950]
_cell_length_c [18.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2H16S3O20]
_chemical_formula_sum '[Er8 H64 S12 O80]'
_cell_volume [1612.7742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1658 0.4819 0.8908 1
H H1 8 0.0029 0.1836 0.8941 1
H H2 8 0.0083 0.1974 0.3439 1
H H3 8 0.0161 0.3400 0.5456 1
H H4 8 0.0516 0.3975 0.1436 1
H H5 8 0.1321 0.1030 0.0142 1
H H6 8 0.1439 0.1311 0.5140 1
H H7 8 0.1712 0.0492 0.6969 1
H H8 8 0.2271 0.4849 0.7456 1
S S9 8 0.2200 0.4752 0.5888 1
S S10 4 0.0000 0.1809 0.7500 1
O O11 8 0.0167 0.3354 0.3630 1
O O12 8 0.0360 0.0530 0.6931 1
O O13 8 0.0381 0.2722 0.9350 1
O O14 8 0.0849 0.3071 0.7883 1
O O15 8 0.1483 0.4290 0.5156 1
O O16 8 0.1603 0.0115 0.5454 1
O O17 8 0.1622 0.4702 0.6495 1
O O18 8 0.1977 0.1757 0.3980 1
O O19 8 0.2356 0.1744 0.9179 1
O O20 8 0.2436 0.0157 0.7014 1
] | 5.541 | 0.699 |
MP | KFeO3 | data_[K4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.0899]
_cell_length_b [5.6113]
_cell_length_c [13.3292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KFeO3]
_chemical_formula_sum '[K4 Fe4 O12]'
_cell_volume [380.6896]
_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 0.2384 0.7500 0.5908 1
Fe Fe1 4 0.1865 0.2500 0.8294 1
O O2 8 0.2481 0.0050 0.8968 1
O O3 4 0.1558 0.7500 0.2054 1
] | 0.526 | 0.212 |
MP | Cs3Sm7Se12 | data_[Cs6Sm14Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.2707]
_cell_length_b [13.1774]
_cell_length_c [26.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3Sm7Se12]
_chemical_formula_sum '[Cs6 Sm14 Se24]'
_cell_volume [1509.4205]
_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 0.0000 0.0427 0.3641 1
Cs Cs1 2 0.0000 0.1893 0.9702 1
Cs Cs2 2 0.0000 0.4638 0.6332 1
Sm Sm3 2 0.0000 0.1560 0.7114 1
Sm Sm4 2 0.0000 0.2500 0.4999 1
Sm Sm5 2 0.0000 0.3438 0.2883 1
Sm Sm6 2 0.0000 0.5314 0.9177 1
Sm Sm7 2 0.0000 0.6705 0.3169 1
Sm Sm8 2 0.0000 0.8272 0.6819 1
Sm Sm9 2 0.0000 0.9678 0.0840 1
Se Se10 2 0.0000 0.0054 0.1964 1
Se Se11 2 0.0000 0.1798 0.8219 1
Se Se12 2 0.0000 0.1811 0.6035 1
Se Se13 2 0.0000 0.3200 0.1800 1
Se Se14 2 0.0000 0.3205 0.3968 1
Se Se15 2 0.0000 0.4947 0.8039 1
Se Se16 2 0.0000 0.6021 0.0185 1
Se Se17 2 0.0000 0.6199 0.4222 1
Se Se18 2 0.0000 0.6986 0.2108 1
Se Se19 2 0.0000 0.8020 0.7891 1
Se Se20 2 0.0000 0.8811 0.5769 1
Se Se21 2 0.0000 0.9028 0.9811 1
] | 1.474 | 0.39 |
MP | C3IN | data_[C6I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3519]
_cell_length_b [8.5441]
_cell_length_c [5.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [C3IN]
_chemical_formula_sum '[C6 I2 N2]'
_cell_volume [272.2479]
_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
[
C C0 4 0.2877 0.1691 0.6866 1
C C1 2 0.2338 0.2500 0.2450 1
I I2 2 0.3070 0.7500 0.2188 1
N N3 2 0.2601 0.2500 0.4467 1
] | 1.939 | 0.4483 |
MP | SrCaSn | data_[Sr4Ca4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4425]
_cell_length_b [5.1879]
_cell_length_c [9.6928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCaSn]
_chemical_formula_sum '[Sr4 Ca4 Sn4]'
_cell_volume [424.5296]
_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 0.0215 0.2500 0.6821 1
Ca Ca1 4 0.1497 0.2500 0.0702 1
Sn Sn2 4 0.2370 0.7500 0.8900 1
] | 0.288 | 0.1406 |
MP | Ba2InBiS5 | data_[Ba8In4Bi4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2122]
_cell_length_b [18.6349]
_cell_length_c [12.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InBiS5]
_chemical_formula_sum '[Ba8 In4 Bi4 S20]'
_cell_volume [1017.5929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1128 0.6844 1
Ba Ba1 4 0.0000 0.1295 0.3103 1
In In2 4 0.0000 0.4438 0.4443 1
Bi Bi3 4 0.0000 0.2169 0.0219 1
S S4 4 0.0000 0.0453 0.0518 1
S S5 4 0.0000 0.2840 0.6652 1
S S6 4 0.0000 0.3159 0.3693 1
S S7 4 0.0000 0.3571 0.0003 1
S S8 4 0.0000 0.4960 0.7764 1
] | 1.453 | 0.3871 |
MP | CsMnInTe3 | data_[Cs16Mn16In16Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7823]
_cell_length_b [12.7847]
_cell_length_c [24.4278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsMnInTe3]
_chemical_formula_sum '[Cs16 Mn16 In16 Te48]'
_cell_volume [3957.5036]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0819 0.3124 0.5784 1
Cs Cs1 8 0.1676 0.0626 0.9216 1
Mn Mn2 8 0.2483 0.3126 0.2500 1
Mn Mn3 4 0.0000 0.0642 0.2500 1
Mn Mn4 4 0.0000 0.4395 0.7500 1
In In5 8 0.0314 0.3122 0.3757 1
In In6 8 0.2187 0.0625 0.1240 1
Te Te7 8 0.0757 0.1873 0.0528 1
Te Te8 8 0.1010 0.0705 0.6858 1
Te Te9 8 0.1171 0.4458 0.1852 1
Te Te10 8 0.1333 0.3049 0.8139 1
Te Te11 8 0.1493 0.1794 0.3145 1
Te Te12 8 0.1742 0.4375 0.4472 1
] | 1.244 | 0.3561 |
MP | LiCoPO4 | data_[Li8Co8P8O32]
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_1/c]
_cell_length_a [5.7068]
_cell_length_b [10.7006]
_cell_length_c [9.9107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li8 Co8 P8 O32]'
_cell_volume [604.9399]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1265 0.1440 0.8835 1
Li Li1 4 0.3878 0.6607 0.6407 1
Co Co2 4 0.1167 0.5985 0.2347 1
Co Co3 4 0.3489 0.1278 0.4927 1
P P4 4 0.1275 0.6414 0.9093 1
P P5 4 0.3764 0.1061 0.1624 1
O O6 4 0.0869 0.7122 0.0432 1
O O7 4 0.0992 0.0633 0.6223 1
O O8 4 0.1499 0.0243 0.1512 1
O O9 4 0.1663 0.7271 0.7884 1
O O10 4 0.3464 0.5565 0.9249 1
O O11 4 0.3671 0.1915 0.2910 1
O O12 4 0.3882 0.1873 0.0315 1
O O13 4 0.4065 0.5178 0.3291 1
] | 2.835 | 0.5349 |
MP | Li4TiS4 | data_[Li16Ti4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2353]
_cell_length_b [7.2264]
_cell_length_c [13.0447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4TiS4]
_chemical_formula_sum '[Li16 Ti4 S16]'
_cell_volume [665.0432]
_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 0.0011 0.0184 0.8639 1
Li Li1 4 0.1765 0.0797 0.6114 1
Li Li2 4 0.3984 0.7253 0.3586 1
Li Li3 4 0.4191 0.6836 0.6119 1
Ti Ti4 4 0.2112 0.0998 0.3763 1
S S5 4 0.0780 0.6666 0.2227 1
S S6 4 0.1846 0.6556 0.9713 1
S S7 4 0.2990 0.1534 0.9855 1
S S8 4 0.4240 0.0475 0.2729 1
] | 1.975 | 0.4524 |
MP | TaGaO4 | data_[Ta2Ga2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [5.0079]
_cell_length_b [4.6710]
_cell_length_c [5.6509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [TaGaO4]
_chemical_formula_sum '[Ta2 Ga2 O8]'
_cell_volume [132.1846]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.1799 1
Ga Ga1 2 0.5000 0.0000 0.8303 1
O O2 4 0.1684 0.7268 0.3846 1
O O3 4 0.3231 0.2272 0.1103 1
] | 3.282 | 0.5697 |
MP | Li4CoO4 | data_[Li8Co2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_22_12]
_cell_length_a [6.2334]
_cell_length_b [6.2334]
_cell_length_c [4.8029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [94]
_chemical_formula_structural [Li4CoO4]
_chemical_formula_sum '[Li8 Co2 O8]'
_cell_volume [186.6166]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.0654 1
Li Li1 4 0.1980 0.1980 0.5000 1
Co Co2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0125 0.7505 0.8047 1
] | 1.049 | 0.3236 |
MP | Nd3CuSnSe7 | data_[Nd6Cu2Sn2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.6180]
_cell_length_b [10.6180]
_cell_length_c [6.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3CuSnSe7]
_chemical_formula_sum '[Nd6 Cu2 Sn2 Se14]'
_cell_volume [623.9385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.1385 0.7828 0.9575 1
Cu Cu1 2 0.0000 0.0000 0.0134 1
Sn Sn2 2 0.3333 0.6667 0.3808 1
Se Se3 6 0.0837 0.5138 0.2061 1
Se Se4 6 0.1029 0.8450 0.4984 1
Se Se5 2 0.3333 0.6667 0.7766 1
] | 1.193 | 0.3479 |
MP | SrGe12Pb2O27 | data_[Sr2Ge24Pb4O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [20.0005]
_cell_length_b [11.5520]
_cell_length_c [4.8252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrGe12Pb2O27]
_chemical_formula_sum '[Sr2 Ge24 Pb4 O54]'
_cell_volume [1114.8348]
_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 0.6727 0.0000 1
Ge Ge1 4 0.0748 0.4156 0.6005 1
Ge Ge2 4 0.0900 0.9099 0.4999 1
Ge Ge3 4 0.1665 0.5000 0.1077 1
Ge Ge4 4 0.1703 0.6804 0.5994 1
Ge Ge5 4 0.2451 0.9044 0.4001 1
Ge Ge6 2 0.0000 0.1802 0.5000 1
Ge Ge7 2 0.0000 0.9994 0.0000 1
Pb Pb8 4 0.1630 0.1630 0.0001 1
O O9 4 0.0305 0.8755 0.2370 1
O O10 4 0.0467 0.1077 0.2371 1
O O11 4 0.0548 0.2701 0.7065 1
O O12 4 0.0772 0.0162 0.7629 1
O O13 4 0.0894 0.5115 0.8792 1
O O14 4 0.1070 0.7823 0.7060 1
O O15 4 0.1247 0.6148 0.3280 1
O O16 4 0.1302 0.3804 0.3290 1
O O17 4 0.1623 0.9472 0.2938 1
O O18 4 0.1996 0.3792 0.8788 1
O O19 4 0.2105 0.6098 0.8787 1
O O20 4 0.2437 0.7563 0.5000 1
O O21 4 0.2446 0.5054 0.3288 1
O O22 2 0.0000 0.4882 0.5000 1
] | 3.486 | 0.5842 |
MP | Li2SbS2 | data_[Li16Sb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6181]
_cell_length_b [8.6895]
_cell_length_c [12.5728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2SbS2]
_chemical_formula_sum '[Li16 Sb8 S16]'
_cell_volume [832.2842]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0650 0.1209 0.3932 1
Li Li1 4 0.1109 0.5990 0.8884 1
Li Li2 4 0.1594 0.3060 0.7660 1
Li Li3 4 0.1858 0.9672 0.1412 1
Sb Sb4 4 0.0416 0.5067 0.5483 1
Sb Sb5 4 0.1775 0.3083 0.1313 1
S S6 4 0.0239 0.8887 0.5092 1
S S7 4 0.0963 0.9755 0.7769 1
S S8 4 0.1076 0.4901 0.2796 1
S S9 4 0.2242 0.2678 0.5450 1
] | 1.466 | 0.3889 |
MP | TbNbO4 | data_[Tb4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.3668]
_cell_length_b [7.3668]
_cell_length_c [6.7196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbNbO4]
_chemical_formula_sum '[Tb4 Nb4 O16]'
_cell_volume [364.6693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1913 0.3166 1
] | 3.928 | 0.6133 |
MP | CsC2N3 | data_[Cs3C6N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.8958]
_cell_length_b [4.8958]
_cell_length_c [23.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CsC2N3]
_chemical_formula_sum '[Cs3 C6 N9]'
_cell_volume [487.4996]
_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
[
Cs Cs0 3 0.0000 0.3005 0.6667 1
C C1 6 0.0200 0.3019 0.1170 1
N N2 6 0.0383 0.3822 0.0687 1
N N3 3 0.0000 0.1809 0.1667 1
] | 4.159 | 0.6273 |
MP | KRb2MoF6 | data_[K4Rb8Mo4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2759]
_cell_length_b [9.2759]
_cell_length_c [9.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2MoF6]
_chemical_formula_sum '[K4 Rb8 Mo4 F24]'
_cell_volume [798.1071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2263 1
] | 3.626 | 0.5938 |
MP | Ca2PClO4 | data_[Ca8P4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.2527]
_cell_length_b [7.0520]
_cell_length_c [10.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ca2PClO4]
_chemical_formula_sum '[Ca8 P4 Cl4 O16]'
_cell_volume [481.1315]
_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 0.1296 0.0282 0.7500 1
Ca Ca1 4 0.3666 0.7500 0.0000 1
P P2 4 0.1376 0.2500 0.0000 1
Cl Cl3 4 0.4809 0.7171 0.2500 1
O O4 8 0.0100 0.7281 0.1149 1
O O5 8 0.2842 0.0764 0.5233 1
] | 5.377 | 0.6914 |
MP | AlB3(H5N)6 | data_[Al8B24H240N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.6306]
_cell_length_b [15.4072]
_cell_length_c [13.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [AlB3(H5N)6]
_chemical_formula_sum '[Al8 B24 H240 N48]'
_cell_volume [2834.6598]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2141 0.3663 0.9353 1
B B1 8 0.0249 0.1717 0.0833 1
B B2 8 0.1062 0.4129 0.6179 1
B B3 8 0.2206 0.1244 0.7788 1
H H4 8 0.0009 0.1534 0.5020 1
H H5 8 0.0025 0.1154 0.3588 1
H H6 8 0.0108 0.2422 0.3926 1
H H7 8 0.0380 0.3192 0.8719 1
H H8 8 0.0670 0.4718 0.6652 1
H H9 8 0.0670 0.4052 0.5363 1
H H10 8 0.0718 0.4641 0.8612 1
H H11 8 0.0830 0.2415 0.9401 1
H H12 8 0.0971 0.3444 0.6638 1
H H13 8 0.1002 0.3217 0.0842 1
H H14 8 0.1056 0.0806 0.4784 1
H H15 8 0.1117 0.4284 0.0868 1
H H16 8 0.1148 0.1759 0.0852 1
H H17 8 0.1196 0.2511 0.8260 1
H H18 8 0.1297 0.4815 0.4468 1
H H19 8 0.1317 0.2335 0.4657 1
H H20 8 0.1435 0.1300 0.2999 1
H H21 8 0.1695 0.0037 0.9413 1
H H22 8 0.1712 0.1728 0.7261 1
H H23 8 0.1779 0.4898 0.3359 1
H H24 8 0.1791 0.1136 0.8587 1
H H25 8 0.1821 0.0316 0.5547 1
H H26 8 0.1939 0.4290 0.6075 1
H H27 8 0.1973 0.3443 0.2923 1
H H28 8 0.1977 0.3680 0.1309 1
H H29 8 0.2123 0.2610 0.5500 1
H H30 8 0.2166 0.2114 0.2783 1
H H31 8 0.2255 0.2942 0.4359 1
H H32 8 0.2292 0.0541 0.7365 1
H H33 8 0.2486 0.1145 0.2416 1
N N34 8 0.1027 0.2875 0.8878 1
N N35 8 0.1409 0.4751 0.8894 1
N N36 8 0.1492 0.3717 0.0722 1
N N37 8 0.1742 0.0523 0.4826 1
N N38 8 0.2061 0.2409 0.4776 1
N N39 8 0.2166 0.1472 0.2998 1
] | 5.539 | 0.6989 |
MP | CsSn2Br5 | data_[Cs4Sn8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.6184]
_cell_length_b [8.6184]
_cell_length_c [16.1106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsSn2Br5]
_chemical_formula_sum '[Cs4 Sn8 Br20]'
_cell_volume [1196.6326]
_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 0.0000 0.2500 1
Sn Sn1 8 0.1849 0.3151 0.0000 1
Br Br2 16 0.1592 0.3408 0.3756 1
Br Br3 4 0.0000 0.0000 0.0000 1
] | 2.441 | 0.5001 |
MP | Na6Ca3U2O12 | data_[Na12Ca6U4O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7645]
_cell_length_b [20.4650]
_cell_length_c [5.9132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na6Ca3U2O12]
_chemical_formula_sum '[Na12 Ca6 U4 O24]'
_cell_volume [673.3278]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0366 0.0000 1
Na Na1 2 0.0000 0.1237 0.5000 1
Na Na2 2 0.0000 0.2881 0.5000 1
Na Na3 2 0.0000 0.7196 0.0000 1
Na Na4 2 0.0000 0.8695 0.0000 1
Na Na5 2 0.0000 0.9570 0.5000 1
Ca Ca6 2 0.0000 0.2094 0.0000 1
Ca Ca7 2 0.0000 0.4577 0.5000 1
Ca Ca8 2 0.0000 0.5436 0.0000 1
U U9 2 0.0000 0.3736 0.0000 1
U U10 2 0.0000 0.6273 0.5000 1
O O11 4 0.1984 0.3814 0.4195 1
O O12 4 0.1988 0.2986 0.9716 1
O O13 4 0.2089 0.5500 0.4853 1
O O14 4 0.2177 0.4525 0.9907 1
O O15 4 0.2184 0.6255 0.9383 1
O O16 4 0.2386 0.6927 0.5172 1
] | 1.835 | 0.4363 |
MP | Cs2As8S13 | data_[Cs16As64S104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [18.9317]
_cell_length_b [12.2105]
_cell_length_c [23.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cs2As8S13]
_chemical_formula_sum '[Cs16 As64 S104]'
_cell_volume [5496.0760]
_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 0.1965 0.0483 0.6329 1
Cs Cs1 8 0.2029 0.4545 0.3786 1
As As2 8 0.0291 0.3770 0.0621 1
As As3 8 0.0615 0.3016 0.1979 1
As As4 8 0.0705 0.0840 0.3090 1
As As5 8 0.0792 0.1552 0.9668 1
As As6 8 0.0829 0.3505 0.5602 1
As As7 8 0.0837 0.2216 0.8257 1
As As8 8 0.0887 0.4052 0.7095 1
As As9 8 0.0907 0.1264 0.4624 1
S S10 8 0.0061 0.4827 0.3680 1
S S11 8 0.0065 0.0701 0.9093 1
S S12 8 0.1012 0.2528 0.1110 1
S S13 8 0.1163 0.4871 0.0206 1
S S14 8 0.1340 0.0691 0.7838 1
S S15 8 0.1349 0.1666 0.2372 1
S S16 8 0.1403 0.1689 0.3757 1
S S17 8 0.1418 0.4301 0.2295 1
S S18 8 0.1505 0.2522 0.9033 1
S S19 8 0.1576 0.3366 0.6373 1
S S20 8 0.1610 0.0162 0.9890 1
S S21 8 0.1652 0.3254 0.7756 1
S S22 8 0.1655 0.2530 0.5067 1
] | 1.507 | 0.3946 |
MP | Sr10Mg5Mo(W2O15)2 | data_[Sr10Mg5Mo1W4O30]
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
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6608]
_cell_length_b [5.6720]
_cell_length_c [23.3579]
_cell_angle_alpha [89.7740]
_cell_angle_beta [83.1331]
_cell_angle_gamma [60.2765]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr10Mg5Mo(W2O15)2]
_chemical_formula_sum '[Sr10 Mg5 Mo1 W4 O30]'
_cell_volume [645.2950]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0992 0.9506 0.8508 1
Sr Sr1 2 0.1006 0.4495 0.3498 1
Sr Sr2 2 0.2998 0.3501 0.0496 1
Sr Sr3 2 0.3006 0.8495 0.5498 1
Sr Sr4 2 0.4994 0.7505 0.2502 1
Mg Mg5 2 0.2000 0.9000 0.7001 1
Mg Mg6 2 0.4001 0.3000 0.8998 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Mo Mo8 1 0.0000 0.0000 0.0000 1
W W9 2 0.2000 0.4000 0.2001 1
W W10 2 0.3999 0.8000 0.4000 1
O O11 2 0.0141 0.7482 0.2452 1
O O12 2 0.0410 0.7089 0.7556 1
O O13 2 0.0617 0.4405 0.8557 1
O O14 2 0.1382 0.9596 0.3444 1
O O15 2 0.1589 0.6910 0.4445 1
O O16 2 0.1856 0.6525 0.9548 1
O O17 2 0.2141 0.1483 0.4453 1
O O18 2 0.2403 0.1090 0.9556 1
O O19 2 0.2615 0.8408 0.0553 1
O O20 2 0.3383 0.3595 0.5445 1
O O21 2 0.3589 0.0910 0.6445 1
O O22 2 0.3861 0.0514 0.1546 1
O O23 2 0.4140 0.5485 0.6453 1
O O24 2 0.4412 0.5090 0.1554 1
O O25 2 0.4615 0.2406 0.2555 1
] | 2.626 | 0.5169 |
MP | Dy2Mo8O33 | data_[Dy4Mo16O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.3734]
_cell_length_b [10.5142]
_cell_length_c [14.2218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Dy2Mo8O33]
_chemical_formula_sum '[Dy4 Mo16 O66]'
_cell_volume [1401.2574]
_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
[
Dy Dy0 2 0.2294 0.2863 0.5731 1
Dy Dy1 2 0.2772 0.9844 0.9367 1
Mo Mo2 2 0.0953 0.0765 0.1824 1
Mo Mo3 2 0.0999 0.0438 0.4184 1
Mo Mo4 2 0.1175 0.4199 0.1557 1
Mo Mo5 2 0.1405 0.7845 0.7187 1
Mo Mo6 2 0.3711 0.8672 0.3481 1
Mo Mo7 2 0.3758 0.4974 0.7826 1
Mo Mo8 2 0.3870 0.2458 0.0831 1
Mo Mo9 2 0.3927 0.2090 0.3186 1
O O10 2 0.0105 0.1422 0.3164 1
O O11 2 0.0128 0.7219 0.8525 1
O O12 2 0.0135 0.4497 0.8383 1
O O13 2 0.0232 0.4003 0.2729 1
O O14 2 0.0313 0.4208 0.5757 1
O O15 2 0.0322 0.9844 0.9126 1
O O16 2 0.0664 0.1333 0.5208 1
O O17 2 0.1590 0.1879 0.7194 1
O O18 2 0.1729 0.1662 0.8627 1
O O19 2 0.1783 0.7777 0.9810 1
O O20 2 0.1864 0.8144 0.6057 1
O O21 2 0.2203 0.3393 0.0514 1
O O22 2 0.2219 0.0190 0.2886 1
O O23 2 0.2228 0.0661 0.0868 1
O O24 2 0.2276 0.5455 0.1799 1
O O25 2 0.2521 0.8862 0.7954 1
O O26 2 0.2532 0.6371 0.7512 1
O O27 2 0.2586 0.7419 0.3283 1
O O28 2 0.2623 0.2679 0.2135 1
O O29 2 0.2635 0.3866 0.7128 1
O O30 2 0.2675 0.9522 0.4510 1
O O31 2 0.2676 0.2181 0.4165 1
O O32 2 0.2879 0.5000 0.5311 1
O O33 2 0.3419 0.4688 0.8980 1
O O34 2 0.3428 0.1030 0.6457 1
O O35 2 0.3537 0.0789 0.7902 1
O O36 2 0.4221 0.1553 0.9813 1
O O37 2 0.4558 0.8875 0.2279 1
O O38 2 0.4762 0.3002 0.5893 1
O O39 2 0.4776 0.1478 0.1846 1
O O40 2 0.4835 0.8682 0.9235 1
O O41 2 0.4983 0.8357 0.6604 1
O O42 2 0.4986 0.5648 0.6486 1
] | 0.024 | 0.0212 |
MP | Ba6Y(ReO6)3 | data_[Ba24Y4Re12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2159]
_cell_length_b [17.6927]
_cell_length_c [10.0871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Y(ReO6)3]
_chemical_formula_sum '[Ba24 Y4 Re12 O72]'
_cell_volume [1716.2326]
_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 0.1304 0.3330 0.3924 1
Ba Ba1 8 0.2034 0.1621 0.1241 1
Ba Ba2 4 0.1290 0.0000 0.3852 1
Ba Ba3 4 0.2172 0.5000 0.1244 1
Y Y4 4 0.0000 0.3333 0.0000 1
Re Re5 8 0.0755 0.1646 0.7320 1
Re Re6 4 0.0811 0.5000 0.7321 1
O O7 8 0.0428 0.4227 0.8624 1
O O8 8 0.0437 0.2443 0.8624 1
O O9 8 0.0476 0.0944 0.8592 1
O O10 8 0.1125 0.1672 0.3686 1
O O11 8 0.1214 0.4217 0.6313 1
O O12 8 0.1223 0.0888 0.6305 1
O O13 8 0.1237 0.2446 0.6375 1
O O14 8 0.2243 0.3331 0.1377 1
O O15 4 0.1101 0.5000 0.3633 1
O O16 4 0.2358 0.0000 0.1407 1
] | 1.967 | 0.4515 |
MP | LiGaCl3 | data_[Li8Ga8Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.3104]
_cell_length_b [9.8874]
_cell_length_c [6.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiGaCl3]
_chemical_formula_sum '[Li8 Ga8 Cl24]'
_cell_volume [942.5865]
_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 8 0.1316 0.5123 0.1177 1
Ga Ga1 4 0.0061 0.7500 0.5515 1
Ga Ga2 4 0.1420 0.2500 0.5845 1
Cl Cl3 8 0.0313 0.5678 0.7673 1
Cl Cl4 8 0.2204 0.0729 0.4515 1
Cl Cl5 4 0.1116 0.7500 0.2949 1
Cl Cl6 4 0.1568 0.2500 0.9444 1
] | 3.763 | 0.6028 |
MP | KNa3Al4(SiO4)4 | data_[K2Na6Al8Si8O32]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5130]
_cell_length_b [10.0898]
_cell_length_c [10.1267]
_cell_angle_alpha [61.0278]
_cell_angle_beta [89.6314]
_cell_angle_gamma [89.7564]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNa3Al4(SiO4)4]
_chemical_formula_sum '[K2 Na6 Al8 Si8 O32]'
_cell_volume [760.9550]
_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 1 0.0193 0.0063 0.0095 1
K K1 1 0.5177 0.0099 0.9976 1
Na Na2 1 0.0131 0.4424 0.0038 1
Na Na3 1 0.0184 0.9991 0.5469 1
Na Na4 1 0.5026 0.9916 0.4379 1
Na Na5 1 0.5117 0.4397 0.5633 1
Na Na6 1 0.5161 0.5594 0.9746 1
Na Na7 1 0.9991 0.5621 0.4530 1
Al Al8 1 0.1995 0.8983 0.3372 1
Al Al9 1 0.3153 0.6612 0.6676 1
Al Al10 1 0.3194 0.2368 0.0971 1
Al Al11 1 0.3228 0.0997 0.6644 1
Al Al12 1 0.8121 0.9038 0.3356 1
Al Al13 1 0.8186 0.7639 0.9018 1
Al Al14 1 0.8190 0.3434 0.3358 1
Al Al15 1 0.8255 0.3289 0.7611 1
Si Si16 1 0.1933 0.3345 0.7600 1
Si Si17 1 0.1964 0.7600 0.9083 1
Si Si18 1 0.1977 0.3414 0.3367 1
Si Si19 1 0.3213 0.6622 0.2396 1
Si Si20 1 0.6825 0.6676 0.2329 1
Si Si21 1 0.6982 0.2405 0.1000 1
Si Si22 1 0.6990 0.0999 0.6577 1
Si Si23 1 0.7028 0.6565 0.6655 1
O O24 1 0.0052 0.9573 0.3318 1
O O25 1 0.0145 0.7181 0.9645 1
O O26 1 0.0167 0.3920 0.3392 1
O O27 1 0.0185 0.2916 0.7254 1
O O28 1 0.1926 0.7464 0.2904 1
O O29 1 0.1991 0.2947 0.9367 1
O O30 1 0.2114 0.9412 0.7922 1
O O31 1 0.2248 0.5147 0.6465 1
O O32 1 0.2348 0.3378 0.1813 1
O O33 1 0.2377 0.1789 0.4840 1
O O34 1 0.2618 0.6526 0.8418 1
O O35 1 0.2748 0.8385 0.5177 1
O O36 1 0.3086 0.4762 0.3406 1
O O37 1 0.3093 0.7189 0.0576 1
O O38 1 0.3187 0.0408 0.2019 1
O O39 1 0.3262 0.2329 0.7300 1
O O40 1 0.5001 0.7044 0.2688 1
O O41 1 0.5164 0.6136 0.6854 1
O O42 1 0.5172 0.2996 0.0475 1
O O43 1 0.5180 0.0454 0.6541 1
O O44 1 0.6874 0.7124 0.0548 1
O O45 1 0.6898 0.0600 0.2233 1
O O46 1 0.6902 0.2306 0.7098 1
O O47 1 0.7119 0.4882 0.3469 1
O O48 1 0.7317 0.8231 0.5194 1
O O49 1 0.7632 0.6527 0.8208 1
O O50 1 0.7796 0.1643 0.4907 1
O O51 1 0.7807 0.3427 0.1660 1
O O52 1 0.7954 0.5249 0.6442 1
O O53 1 0.8027 0.7738 0.2642 1
O O54 1 0.8060 0.2635 0.9556 1
O O55 1 0.8070 0.9591 0.7790 1
] | 4.063 | 0.6216 |
MP | KMoP2O7 | data_[K4Mo4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [7.5624]
_cell_length_b [10.6291]
_cell_length_c [8.5425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMoP2O7]
_chemical_formula_sum '[K4 Mo4 P8 O28]'
_cell_volume [656.6993]
_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 0.1793 0.1719 0.0608 1
Mo Mo1 4 0.2348 0.6010 0.2588 1
P P2 4 0.1281 0.6014 0.8243 1
P P3 4 0.4408 0.6375 0.6952 1
O O4 4 0.0039 0.5007 0.7173 1
O O5 4 0.0712 0.7318 0.7465 1
O O6 4 0.1318 0.5969 0.0012 1
O O7 4 0.3221 0.6059 0.5226 1
O O8 4 0.3360 0.5706 0.8162 1
O O9 4 0.3658 0.0799 0.7590 1
O O10 4 0.4584 0.7217 0.2395 1
] | 4.004 | 0.618 |
MP | UTlH(SeO4)2 | data_[U4Tl4H4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
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 [P2_1/c]
_cell_length_a [8.5631]
_cell_length_b [10.4028]
_cell_length_c [12.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UTlH(SeO4)2]
_chemical_formula_sum '[U4 Tl4 H4 Se8 O32]'
_cell_volume [904.8673]
_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
[
U U0 4 0.1897 0.7093 0.8155 1
Tl Tl1 4 0.2668 0.0517 0.0460 1
H H2 4 0.4097 0.1455 0.6688 1
Se Se3 4 0.1920 0.0265 0.6853 1
Se Se4 4 0.2903 0.1221 0.4052 1
O O5 4 0.0696 0.1750 0.3671 1
O O6 4 0.1142 0.1046 0.7641 1
O O7 4 0.1801 0.6982 0.4333 1
O O8 4 0.1890 0.6066 0.6984 1
O O9 4 0.2878 0.5333 0.9550 1
O O10 4 0.3249 0.5991 0.2895 1
O O11 4 0.3964 0.1313 0.7413 1
O O12 4 0.4508 0.1969 0.5564 1
] | 2.13 | 0.4692 |
MP | Ca3Al2SO16 | data_[Ca12Al8S4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4226]
_cell_length_b [9.1930]
_cell_length_c [9.9453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Al2SO16]
_chemical_formula_sum '[Ca12 Al8 S4 O64]'
_cell_volume [1313.7305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2444 0.2735 0.8047 1
Ca Ca1 4 0.0000 0.0245 0.2500 1
Al Al2 8 0.2025 0.1053 0.5011 1
S S3 4 0.0000 0.3426 0.7500 1
O O4 8 0.0323 0.4459 0.6483 1
O O5 8 0.0767 0.2456 0.8068 1
O O6 8 0.0858 0.2200 0.1327 1
O O7 8 0.1014 0.0255 0.5794 1
O O8 8 0.1398 0.1309 0.3312 1
O O9 8 0.1919 0.2985 0.5502 1
O O10 8 0.2297 0.0903 0.9872 1
O O11 8 0.2491 0.4657 0.3253 1
] | 0.336 | 0.1567 |
MP | Te2MoWSe2 | data_[Te4Mo2W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4354]
_cell_length_b [3.4354]
_cell_length_c [39.1186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2MoWSe2]
_chemical_formula_sum '[Te4 Mo2 W2 Se4]'
_cell_volume [399.8299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.3333 0.6667 0.3293 1
Te Te1 2 0.3333 0.6667 0.2343 1
Mo Mo2 2 0.3333 0.6667 0.7182 1
W W3 2 0.3333 0.6667 0.0939 1
Se Se4 2 0.3333 0.6667 0.9481 1
Se Se5 2 0.3333 0.6667 0.8640 1
] | 0.251 | 0.1275 |
MP | AlInO3 | data_[Al2In2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2838]
_cell_length_b [3.2838]
_cell_length_c [12.0235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlInO3]
_chemical_formula_sum '[Al2 In2 O6]'
_cell_volume [112.2845]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.7500 1
In In1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.9078 1
O O3 2 0.0000 0.0000 0.2500 1
] | 2.162 | 0.4725 |
MP | Ca4Si3H2O11 | data_[Ca32Si24H16O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [20.7805]
_cell_length_b [10.4675]
_cell_length_c [9.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ca4Si3H2O11]
_chemical_formula_sum '[Ca32 Si24 H16 O88]'
_cell_volume [2000.5203]
_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 0.1369 0.4059 0.9394 1
Ca Ca1 8 0.1458 0.4047 0.5604 1
Ca Ca2 4 0.0000 0.0000 0.2148 1
Ca Ca3 4 0.0000 0.0000 0.6218 1
Ca Ca4 4 0.2500 0.1648 0.9502 1
Ca Ca5 4 0.2500 0.3854 0.2350 1
Si Si6 8 0.0035 0.2863 0.4063 1
Si Si7 8 0.1261 0.2001 0.2491 1
Si Si8 8 0.1268 0.1189 0.7577 1
H H9 8 0.1515 0.1640 0.4820 1
H H10 4 0.2500 0.0408 0.4622 1
H H11 4 0.2500 0.4828 0.7111 1
O O12 8 0.0253 0.3577 0.9295 1
O O13 8 0.0362 0.3543 0.5448 1
O O14 8 0.0532 0.1180 0.8353 1
O O15 8 0.0580 0.2825 0.2686 1
O O16 8 0.1103 0.0480 0.2395 1
O O17 8 0.1119 0.0704 0.5917 1
O O18 8 0.1614 0.2587 0.7647 1
O O19 8 0.1695 0.2239 0.4032 1
O O20 8 0.1698 0.2577 0.1187 1
O O21 8 0.1736 0.0191 0.8465 1
O O22 4 0.2500 0.4492 0.9826 1
O O23 4 0.2500 0.4829 0.6050 1
] | 4.704 | 0.6579 |
MP | KNaHg2 | data_[K2Na2Hg4]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.8873]
_cell_length_b [13.4728]
_cell_length_c [18.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KNaHg2]
_chemical_formula_sum '[K2 Na2 Hg4]'
_cell_volume [3145.2915]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.0000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.2372 0.0000 1
] | 0.052 | 0.0389 |
MP | K8TeP8(H5O16)2 | data_[K8Te1P8H10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
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 [P-1]
_cell_length_a [7.6175]
_cell_length_b [10.8314]
_cell_length_c [11.5673]
_cell_angle_alpha [66.9387]
_cell_angle_beta [79.7382]
_cell_angle_gamma [71.2302]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K8TeP8(H5O16)2]
_chemical_formula_sum '[K8 Te1 P8 H10 O32]'
_cell_volume [829.9459]
_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 2 0.0788 0.6178 0.0237 1
K K1 2 0.1611 0.5871 0.3579 1
K K2 2 0.2579 0.1082 0.5595 1
K K3 2 0.3715 0.0848 0.1511 1
Te Te4 1 0.0000 0.0000 0.0000 1
P P5 2 0.2903 0.8054 0.4667 1
P P6 2 0.3700 0.3186 0.6718 1
P P7 2 0.4309 0.4195 0.8628 1
P P8 2 0.4351 0.7173 0.7196 1
H H9 2 0.0398 0.6713 0.7187 1
H H10 2 0.1437 0.8885 0.8385 1
H H11 2 0.1641 0.3429 0.2557 1
H H12 2 0.1760 0.1572 0.8368 1
H H13 2 0.3011 0.8264 0.0634 1
O O14 2 0.0200 0.9001 0.8862 1
O O15 2 0.0394 0.1654 0.8604 1
O O16 2 0.0490 0.3639 0.2142 1
O O17 2 0.1037 0.8102 0.4395 1
O O18 2 0.2070 0.3821 0.5914 1
O O19 2 0.2663 0.9314 0.0223 1
O O20 2 0.2949 0.3668 0.9662 1
O O21 2 0.2992 0.7291 0.6197 1
O O22 2 0.3583 0.9329 0.4238 1
O O23 2 0.3602 0.8424 0.7589 1
O O24 2 0.3637 0.6493 0.1241 1
O O25 2 0.3646 0.3198 0.3270 1
O O26 2 0.3790 0.4326 0.7271 1
O O27 2 0.3837 0.1786 0.7758 1
O O28 2 0.3866 0.5859 0.8375 1
O O29 2 0.4389 0.6849 0.4181 1
] | 3.788 | 0.6044 |
MP | Rb2CoO3 | data_[Rb16Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0996]
_cell_length_b [10.3774]
_cell_length_c [7.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Rb2CoO3]
_chemical_formula_sum '[Rb16 Co8 O24]'
_cell_volume [830.9254]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1270 0.1608 0.4704 1
Rb Rb1 4 0.1287 0.3384 0.9734 1
Rb Rb2 4 0.3769 0.1613 0.0354 1
Rb Rb3 4 0.3778 0.3403 0.5330 1
Co Co4 2 0.1306 0.0000 0.0564 1
Co Co5 2 0.1313 0.5000 0.5568 1
Co Co6 2 0.3808 0.5000 0.9537 1
Co Co7 2 0.3827 0.0000 0.4639 1
O O8 4 0.0042 0.1169 0.0008 1
O O9 4 0.0067 0.3806 0.5015 1
O O10 4 0.2525 0.1192 0.2526 1
O O11 4 0.2548 0.3826 0.7575 1
O O12 2 0.1330 0.0000 0.8150 1
O O13 2 0.1344 0.5000 0.3177 1
O O14 2 0.3840 0.5000 0.2003 1
O O15 2 0.3853 0.0000 0.7066 1
] | 0.242 | 0.1242 |
MP | SrLaI5 | data_[Sr4La4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4118]
_cell_length_b [21.9828]
_cell_length_c [7.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SrLaI5]
_chemical_formula_sum '[Sr4 La4 I20]'
_cell_volume [1119.7969]
_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 0.4987 0.1769 0.7436 1
La La1 4 0.0000 0.0797 0.2506 1
I I2 4 0.0027 0.1969 0.5072 1
I I3 4 0.2459 0.0381 0.6079 1
I I4 4 0.2505 0.4620 0.3935 1
I I5 4 0.4929 0.3028 0.4942 1
I I6 4 0.4993 0.1298 0.2556 1
] | 2.185 | 0.4749 |
MP | Li6VCrP2(CO7)2 | data_[Li6V1Cr1P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
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 [Pm]
_cell_length_a [4.9968]
_cell_length_b [6.5316]
_cell_length_c [8.5643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6VCrP2(CO7)2]
_chemical_formula_sum '[Li6 V1 Cr1 P2 C2 O14]'
_cell_volume [278.5971]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2469 0.2206 0.7249 1
Li Li1 2 0.7527 0.2744 0.2752 1
Li Li2 1 0.2392 0.5000 0.0909 1
Li Li3 1 0.7590 0.0000 0.9054 1
V V4 1 0.7928 0.5000 0.6703 1
Cr Cr5 1 0.2158 0.0000 0.3359 1
P P6 1 0.2829 0.5000 0.4128 1
P P7 1 0.7189 0.0000 0.5905 1
C C8 1 0.2940 0.0000 0.0312 1
C C9 1 0.7011 0.5000 0.9647 1
O O10 2 0.1757 0.3135 0.3113 1
O O11 2 0.8303 0.1839 0.6904 1
O O12 1 0.0471 0.0000 0.0646 1
O O13 1 0.1816 0.5000 0.5780 1
O O14 1 0.3590 0.0000 0.8873 1
O O15 1 0.4059 0.0000 0.5792 1
O O16 1 0.4843 0.0000 0.1456 1
O O17 1 0.5077 0.5000 0.8534 1
O O18 1 0.5958 0.5000 0.4290 1
O O19 1 0.6460 0.5000 0.1109 1
O O20 1 0.8114 0.0000 0.4215 1
O O21 1 0.9461 0.5000 0.9251 1
] | 2.081 | 0.464 |
MP | Mg14MnCdO16 | data_[Mg14Mn1Cd1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3321]
_cell_length_b [8.6455]
_cell_length_c [8.6515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14MnCdO16]
_chemical_formula_sum '[Mg14 Mn1 Cd1 O16]'
_cell_volume [324.0257]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2536 0.2485 1
Mg Mg1 2 0.5000 0.0000 0.2469 1
Mg Mg2 2 0.5000 0.2522 0.0000 1
Mg Mg3 2 0.5000 0.2551 0.5000 1
Mg Mg4 2 0.5000 0.5000 0.2496 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Mn Mn7 1 0.0000 0.0000 0.0000 1
Cd Cd8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2488 0.2503 1
O O10 2 0.0000 0.0000 0.2411 1
O O11 2 0.0000 0.2594 0.0000 1
O O12 2 0.0000 0.2662 0.5000 1
O O13 2 0.0000 0.5000 0.2486 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.049 | 0.3236 |
MP | Mn5As4(H11O13)2 | data_[Mn5As4H22O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8793]
_cell_length_b [7.9233]
_cell_length_c [10.6251]
_cell_angle_alpha [80.8160]
_cell_angle_beta [81.0397]
_cell_angle_gamma [84.5117]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn5As4(H11O13)2]
_chemical_formula_sum '[Mn5 As4 H22 O26]'
_cell_volume [563.2478]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1066 0.6360 0.5695 1
Mn Mn1 2 0.3982 0.9183 0.4063 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
As As3 2 0.0766 0.0378 0.6729 1
As As4 2 0.4041 0.3774 0.3610 1
H H5 2 0.0992 0.4697 0.1306 1
H H6 2 0.1010 0.3354 0.7791 1
H H7 2 0.1088 0.7708 0.8577 1
H H8 2 0.1752 0.6703 0.9912 1
H H9 2 0.2044 0.1909 0.2938 1
H H10 2 0.2489 0.1960 0.0620 1
H H11 2 0.2572 0.4721 0.7808 1
H H12 2 0.3303 0.4768 0.1151 1
H H13 2 0.3312 0.9992 0.1023 1
H H14 2 0.3827 0.1252 0.8266 1
H H15 2 0.4710 0.7238 0.2125 1
O O16 2 0.0189 0.8183 0.7079 1
O O17 2 0.0823 0.1179 0.8236 1
O O18 2 0.1104 0.8467 0.4107 1
O O19 2 0.1210 0.4615 0.7615 1
O O20 2 0.1490 0.7866 0.9412 1
O O21 2 0.1759 0.4448 0.4408 1
O O22 2 0.2208 0.4613 0.0672 1
O O23 2 0.2508 0.0774 0.0439 1
O O24 2 0.3105 0.0486 0.5761 1
O O25 2 0.3546 0.1857 0.2997 1
O O26 2 0.4146 0.6816 0.5396 1
O O27 2 0.4782 0.8524 0.2067 1
O O28 2 0.4899 0.5154 0.2242 1
] | 0.459 | 0.1938 |
MP | VS2Br2N3 | data_[V2S4Br4N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0569]
_cell_length_b [7.8680]
_cell_length_c [8.3065]
_cell_angle_alpha [87.8684]
_cell_angle_beta [80.3392]
_cell_angle_gamma [71.9580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VS2Br2N3]
_chemical_formula_sum '[V2 S4 Br4 N6]'
_cell_volume [371.0064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2405 0.9967 0.8652 1
S S1 2 0.2133 0.7090 0.2021 1
S S2 2 0.2215 0.2664 0.5821 1
Br Br3 2 0.2638 0.7221 0.7306 1
Br Br4 2 0.3365 0.2006 0.0633 1
N N5 2 0.0555 0.6503 0.3524 1
N N6 2 0.0706 0.8753 0.1057 1
N N7 2 0.3337 0.1056 0.6940 1
] | 0.777 | 0.2711 |
MP | K2Mn5Si12O31 | data_[K4Mn10Si24O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.5755]
_cell_length_b [10.5755]
_cell_length_c [14.4443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [K2Mn5Si12O31]
_chemical_formula_sum '[K4 Mn10 Si24 O62]'
_cell_volume [1399.0323]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
K K1 2 0.3333 0.6667 0.7500 1
Mn Mn2 6 0.0000 0.5002 0.0000 1
Mn Mn3 4 0.3333 0.6667 0.0057 1
Si Si4 12 0.1101 0.7714 0.6378 1
Si Si5 12 0.1113 0.3416 0.1383 1
O O6 12 0.0562 0.2692 0.6100 1
O O7 12 0.0565 0.7867 0.1096 1
O O8 12 0.1532 0.4877 0.0814 1
O O9 12 0.1561 0.6657 0.5850 1
O O10 6 0.1200 0.3643 0.2500 1
O O11 6 0.1227 0.7557 0.7500 1
O O12 2 0.3333 0.6667 0.2500 1
] | 0.568 | 0.2228 |
MP | NbTeI3 | data_[Nb4Te4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.4696]
_cell_length_b [7.8978]
_cell_length_c [13.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbTeI3]
_chemical_formula_sum '[Nb4 Te4 I12]'
_cell_volume [794.3969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0656 0.3625 0.1545 1
Te Te1 4 0.1708 0.1065 0.3058 1
I I2 4 0.1504 0.3260 0.5457 1
I I3 4 0.2487 0.4389 0.8113 1
I I4 4 0.3495 0.2084 0.0793 1
] | 0.458 | 0.1935 |
MP | VOF2 | data_[V6O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1561]
_cell_length_b [5.3549]
_cell_length_c [11.8023]
_cell_angle_alpha [100.3745]
_cell_angle_beta [102.3629]
_cell_angle_gamma [91.6767]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VOF2]
_chemical_formula_sum '[V6 O6 F12]'
_cell_volume [312.3233]
_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
[
V V0 2 0.1418 0.1993 0.3302 1
V V1 2 0.3659 0.3026 0.6611 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.5000 0.5000 0.0000 1
O O4 2 0.0441 0.5579 0.6882 1
O O5 2 0.2156 0.2627 0.9783 1
O O6 2 0.3942 0.8861 0.3626 1
F F7 2 0.1423 0.0688 0.7122 1
F F8 2 0.1457 0.2232 0.4993 1
F F9 2 0.1915 0.0761 0.1685 1
F F10 2 0.2587 0.7608 0.9581 1
F F11 2 0.4871 0.5786 0.1684 1
F F12 2 0.4933 0.3851 0.3749 1
] | 0.034 | 0.0279 |
MP | NaZn(HO)3 | data_[Na8Zn8H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2bc]
_cell_length_a [10.9410]
_cell_length_b [10.9410]
_cell_length_c [5.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [106]
_chemical_formula_structural [NaZn(HO)3]
_chemical_formula_sum '[Na8 Zn8 H24 O24]'
_cell_volume [648.8948]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0915 0.8740 0.9651 1
Zn Zn1 8 0.0542 0.6965 0.4828 1
H H2 8 0.0117 0.3666 0.9029 1
H H3 8 0.1345 0.1895 0.9394 1
H H4 8 0.1406 0.3235 0.2465 1
O O5 8 0.0695 0.6633 0.8488 1
O O6 8 0.0998 0.8699 0.4282 1
O O7 8 0.1235 0.3132 0.4244 1
] | 3.2 | 0.5636 |
MP | YBe2B5O11 | data_[Y4Be8B20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [25.8348]
_cell_length_b [4.3666]
_cell_length_c [6.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [YBe2B5O11]
_chemical_formula_sum '[Y4 Be8 B20 O44]'
_cell_volume [758.6528]
_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 0.0804 0.1353 0.8682 1
Be Be1 4 0.2067 0.3329 0.7273 1
Be Be2 4 0.2091 0.8303 0.9515 1
B B3 4 0.0020 0.4625 0.4596 1
B B4 4 0.0566 0.9741 0.4389 1
B B5 4 0.1292 0.8540 0.2097 1
B B6 4 0.1301 0.6257 0.5399 1
B B7 4 0.2483 0.8184 0.5865 1
O O8 4 0.0095 0.7784 0.4273 1
O O9 4 0.0427 0.2765 0.5194 1
O O10 4 0.0474 0.6285 0.9282 1
O O11 4 0.0828 0.0071 0.2458 1
O O12 4 0.0923 0.8429 0.5877 1
O O13 4 0.1460 0.4200 0.6784 1
O O14 4 0.1500 0.6484 0.3465 1
O O15 4 0.1505 0.9138 0.0281 1
O O16 4 0.2166 0.9678 0.7219 1
O O17 4 0.2204 0.4687 0.9532 1
O O18 4 0.2479 0.5036 0.5854 1
] | 5.391 | 0.692 |
MP | Cs2As3 | data_[Cs16As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.8702]
_cell_length_b [10.6500]
_cell_length_c [16.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2As3]
_chemical_formula_sum '[Cs16 As24]'
_cell_volume [1686.9404]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.2316 0.5000 1
Cs Cs1 8 0.2500 0.2500 0.2500 1
As As2 16 0.2121 0.0000 0.0754 1
As As3 8 0.0000 0.0000 0.1517 1
] | 0.447 | 0.1904 |
MP | Li2Fe3F8 | data_[Li2Fe3F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3481]
_cell_length_b [5.6908]
_cell_length_c [5.9274]
_cell_angle_alpha [73.3747]
_cell_angle_beta [89.8486]
_cell_angle_gamma [62.6681]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe3F8]
_chemical_formula_sum '[Li2 Fe3 F8]'
_cell_volume [151.7934]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4471 0.0897 0.2437 1
Fe Fe1 2 0.2351 0.5302 0.6399 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
F F3 2 0.2152 0.2710 0.4571 1
F F4 2 0.2182 0.2340 0.9385 1
F F5 2 0.2818 0.7657 0.8148 1
F F6 2 0.3145 0.7641 0.3170 1
] | 3.336 | 0.5736 |
MP | Zn3Cr2(SiO4)3 | data_[Zn24Cr16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.8218]
_cell_length_b [11.8218]
_cell_length_c [11.8218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zn3Cr2(SiO4)3]
_chemical_formula_sum '[Zn24 Cr16 Si24 O96]'
_cell_volume [1652.1518]
_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
[
Zn Zn0 24 0.0000 0.2500 0.1250 1
Cr Cr1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0336 0.9485 0.8430 1
] | 2.682 | 0.5219 |
MP | Ga2Fe2Bi2O9 | data_[Ga4Fe4Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.9513]
_cell_length_b [8.3287]
_cell_length_c [5.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ga2Fe2Bi2O9]
_chemical_formula_sum '[Ga4 Fe4 Bi4 O18]'
_cell_volume [395.7087]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1495 0.6665 0.5000 1
Fe Fe1 4 0.0000 0.0000 0.2553 1
Bi Bi2 4 0.1687 0.3326 0.0000 1
O O3 8 0.1286 0.7957 0.2424 1
O O4 4 0.1286 0.0914 0.5000 1
O O5 4 0.1460 0.0679 0.0000 1
O O6 2 0.0000 0.5000 0.5000 1
] | 1.741 | 0.425 |
MP | LiAuI4 | data_[Li2Au2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2116]
_cell_length_b [4.4699]
_cell_length_c [15.0843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAuI4]
_chemical_formula_sum '[Li2 Au2 I8]'
_cell_volume [434.9282]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.5000 1
Au Au1 2 0.0000 0.0000 0.0000 1
I I2 4 0.2022 0.0073 0.8880 1
I I3 4 0.3072 0.1716 0.6381 1
] | 0.752 | 0.2658 |
MP | LiAgF2 | data_[Li4Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6989]
_cell_length_b [7.2175]
_cell_length_c [5.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li4 Ag4 F8]'
_cell_volume [229.4654]
_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 0.0726 0.6271 0.0003 1
Ag Ag1 4 0.0712 0.1344 0.9954 1
F F2 4 0.0390 0.5810 0.3314 1
F F3 4 0.1044 0.1581 0.4253 1
] | 1.702 | 0.4201 |
MP | H6C(SN)2 | data_[H48C8S16N16]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.5975]
_cell_length_b [9.5668]
_cell_length_c [9.6099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H6C(SN)2]
_chemical_formula_sum '[H48 C8 S16 N16]'
_cell_volume [1042.3890]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0284 0.3021 0.4480 1
H H1 4 0.0538 0.1268 0.1226 1
H H2 4 0.0698 0.0075 0.7510 1
H H3 4 0.1178 0.5957 0.6910 1
H H4 4 0.1314 0.9790 0.1498 1
H H5 4 0.1697 0.4474 0.8151 1
H H6 4 0.1866 0.0920 0.3227 1
H H7 4 0.2380 0.4007 0.4138 1
H H8 4 0.2514 0.5260 0.7654 1
H H9 4 0.2889 0.1656 0.0971 1
H H10 4 0.3897 0.1872 0.0557 1
H H11 4 0.4198 0.0675 0.8541 1
C C12 4 0.3571 0.2646 0.7502 1
C C13 4 0.4619 0.1951 0.3198 1
S S14 4 0.0995 0.2668 0.8884 1
S S15 4 0.2151 0.2045 0.5926 1
S S16 4 0.3952 0.4363 0.7647 1
S S17 4 0.4319 0.1783 0.4659 1
N N18 4 0.1105 0.0474 0.2104 1
N N19 4 0.1946 0.4569 0.2956 1
N N20 4 0.3740 0.1755 0.1445 1
N N21 4 0.4407 0.1712 0.8661 1
] | 2.567 | 0.5117 |
MP | ZnH8C4(N4Cl)2 | data_[Zn4H32C16N32Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0007]
_cell_length_b [15.0068]
_cell_length_c [15.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8C4(N4Cl)2]
_chemical_formula_sum '[Zn4 H32 C16 N32 Cl8]'
_cell_volume [1178.1531]
_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 0.4276 0.2339 0.0858 1
H H1 4 0.0875 0.5336 0.3611 1
H H2 4 0.1191 0.6987 0.1417 1
H H3 4 0.1517 0.2258 0.7831 1
H H4 4 0.3132 0.0407 0.9150 1
H H5 4 0.3457 0.1853 0.8726 1
H H6 4 0.3645 0.0412 0.3199 1
H H7 4 0.3676 0.6571 0.2151 1
H H8 4 0.4048 0.5093 0.9208 1
C C9 4 0.0134 0.6372 0.9983 1
C C10 4 0.0898 0.0940 0.8147 1
C C11 4 0.2144 0.6385 0.7929 1
C C12 4 0.3383 0.5938 0.0997 1
N N13 4 0.1024 0.5763 0.7471 1
N N14 4 0.1722 0.0282 0.8669 1
N N15 4 0.1738 0.1795 0.5268 1
N N16 4 0.1996 0.1754 0.8250 1
N N17 4 0.2156 0.5868 0.0209 1
N N18 4 0.2671 0.6542 0.1568 1
N N19 4 0.3336 0.6895 0.8382 1
N N20 4 0.4613 0.0378 0.3787 1
Cl Cl21 4 0.2249 0.1488 0.1859 1
Cl Cl22 4 0.3579 0.6493 0.5083 1
] | 4.492 | 0.6464 |
MP | Pr3AsS5Cl2 | data_[Pr12As4S20Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [22.1958]
_cell_length_b [6.9889]
_cell_length_c [7.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Pr3AsS5Cl2]
_chemical_formula_sum '[Pr12 As4 S20 Cl8]'
_cell_volume [1090.5062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0004 0.2930 0.5011 1
Pr Pr1 4 0.1472 0.2904 0.9847 1
Pr Pr2 4 0.3472 0.2017 0.3484 1
As As3 4 0.3012 0.3087 0.7928 1
S S4 4 0.0766 0.4448 0.2457 1
S S5 4 0.2335 0.4468 0.3223 1
S S6 4 0.2659 0.0811 0.9825 1
S S7 4 0.3782 0.4253 0.0177 1
S S8 4 0.4204 0.0577 0.6793 1
Cl Cl9 4 0.0079 0.1096 0.8678 1
Cl Cl10 4 0.1321 0.1011 0.6195 1
] | 2.161 | 0.4724 |
MP | Li4CoO4 | data_[Li8Co2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8576]
_cell_length_b [6.4072]
_cell_length_c [6.4118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4CoO4]
_chemical_formula_sum '[Li8 Co2 O8]'
_cell_volume [199.5413]
_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 0.2437 0.2432 0.5715 1
Li Li1 2 0.7295 0.2923 0.0058 1
Li Li2 2 0.7555 0.3058 0.4783 1
Li Li3 1 0.2100 0.0000 0.1953 1
Li Li4 1 0.6912 0.0000 0.2651 1
Co Co5 1 0.2578 0.5000 0.2388 1
Co Co6 1 0.7641 0.0000 0.7468 1
O O7 2 0.4674 0.2581 0.2596 1
O O8 2 0.5718 0.2348 0.7308 1
O O9 1 0.0146 0.5000 0.0371 1
O O10 1 0.0552 0.5000 0.4789 1
O O11 1 0.8988 0.0000 0.0107 1
O O12 1 0.9754 0.0000 0.5034 1
] | 1.276 | 0.361 |
MP | CsMgAlF6 | data_[Cs4Mg4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1721]
_cell_length_b [7.2972]
_cell_length_c [10.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsMgAlF6]
_chemical_formula_sum '[Cs4 Mg4 Al4 F24]'
_cell_volume [533.7209]
_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 0.2500 0.1278 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.2500 0.2500 0.7500 1
F F3 16 0.2020 0.0732 0.6293 1
F F4 4 0.0000 0.2500 0.4248 1
F F5 4 0.0000 0.2500 0.8033 1
] | 6.848 | 0.7527 |
MP | Mg3Cu2(Si2O7)2 | data_[Mg12Cu8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2028]
_cell_length_b [7.6356]
_cell_length_c [9.9514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Cu2(Si2O7)2]
_chemical_formula_sum '[Mg12 Cu8 Si16 O56]'
_cell_volume [1067.1936]
_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 8 0.1651 0.0947 0.4517 1
Mg Mg1 4 0.0000 0.3915 0.2500 1
Si Si2 8 0.1175 0.6296 0.1296 1
Si Si3 8 0.1849 0.2568 0.1706 1
Cu Cu4 4 0.0000 0.0000 0.0000 1
Cu Cu5 4 0.0000 0.2200 0.7500 1
O O6 8 0.0440 0.4084 0.6802 1
O O7 8 0.0642 0.0493 0.7215 1
O O8 8 0.0728 0.2543 0.4616 1
O O9 8 0.1183 0.0959 0.0446 1
O O10 8 0.1515 0.4501 0.0833 1
O O11 8 0.1962 0.2715 0.3425 1
O O12 8 0.2114 0.2831 0.7966 1
] | 0.282 | 0.1386 |
MP | Na3LiMo2(H6O7)2 | data_[Na18Li6Mo12H72O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.8009]
_cell_length_b [8.8009]
_cell_length_c [31.7167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3LiMo2(H6O7)2]
_chemical_formula_sum '[Na18 Li6 Mo12 H72 O84]'
_cell_volume [2127.4935]
_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 0.0324 0.2600 0.2286 1
Li Li1 6 0.0000 0.0000 0.4908 1
Mo Mo2 6 0.0000 0.0000 0.1285 1
Mo Mo3 6 0.0000 0.0000 0.3737 1
H H4 18 0.0001 0.3398 0.7672 1
H H5 18 0.0466 0.4548 0.6853 1
H H6 18 0.1094 0.7519 0.1538 1
H H7 18 0.1404 0.4432 0.4653 1
O O8 18 0.0733 0.8523 0.1106 1
O O9 18 0.1160 0.6915 0.9346 1
O O10 18 0.1468 0.4368 0.6788 1
O O11 18 0.1616 0.4573 0.5209 1
O O12 6 0.0000 0.0000 0.1848 1
O O13 6 0.0000 0.0000 0.4294 1
] | 4.627 | 0.6538 |
MP | H5N2ClO4 | data_[H40N16Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4824]
_cell_length_b [5.4527]
_cell_length_c [13.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5N2ClO4]
_chemical_formula_sum '[H40 N16 Cl8 O32]'
_cell_volume [946.2682]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0858 0.3139 0.6287 1
H H1 8 0.1032 0.7065 0.7024 1
H H2 8 0.1573 0.4976 0.3028 1
H H3 8 0.1605 0.4860 0.5888 1
H H4 8 0.2168 0.2790 0.6930 1
N N5 8 0.1554 0.4041 0.6568 1
N N6 8 0.1648 0.5916 0.7382 1
Cl Cl7 8 0.1050 0.0759 0.9237 1
O O8 8 0.0243 0.1057 0.3954 1
O O9 8 0.0625 0.3234 0.9222 1
O O10 8 0.1488 0.0696 0.8422 1
O O11 8 0.1833 0.0271 0.0350 1
] | 5.494 | 0.6968 |
MP | YBi2NO7 | data_[Y2Bi4N2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5657]
_cell_length_b [5.5613]
_cell_length_c [10.4793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YBi2NO7]
_chemical_formula_sum '[Y2 Bi4 N2 O14]'
_cell_volume [323.8008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.4951 0.5000 0.9888 1
Bi Bi1 2 0.0199 0.5000 0.2308 1
Bi Bi2 2 0.4747 0.0000 0.7523 1
N N3 2 0.0624 0.0000 0.4920 1
O O4 4 0.2322 0.2490 0.8622 1
O O5 4 0.2570 0.2502 0.1276 1
O O6 4 0.3302 0.3677 0.5692 1
O O7 2 0.0250 0.0000 0.3780 1
] | 1.328 | 0.3689 |
MP | KCBr(NO2)2 | data_[K2C2Br2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4592]
_cell_length_b [7.4706]
_cell_length_c [7.5984]
_cell_angle_alpha [116.1476]
_cell_angle_beta [97.4601]
_cell_angle_gamma [103.0783]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCBr(NO2)2]
_chemical_formula_sum '[K2 C2 Br2 N4 O8]'
_cell_volume [309.3461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3322 0.1266 0.2781 1
C C1 2 0.0392 0.4645 0.7499 1
Br Br2 2 0.1876 0.2930 0.7916 1
N N3 2 0.1565 0.6756 0.8271 1
N N4 2 0.1815 0.6261 0.3594 1
O O5 2 0.0649 0.8047 0.8166 1
O O6 2 0.2786 0.8138 0.4034 1
O O7 2 0.2821 0.5275 0.4184 1
O O8 2 0.3598 0.7369 0.9155 1
] | 2.095 | 0.4655 |
MP | V2Ni(H4O5)2 | data_[V8Ni4H32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1219]
_cell_length_b [9.1602]
_cell_length_c [7.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2Ni(H4O5)2]
_chemical_formula_sum '[V8 Ni4 H32 O40]'
_cell_volume [796.0369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1114 0.0082 0.7069 1
Ni Ni1 4 0.2500 0.2500 0.5000 1
H H2 8 0.0700 0.4092 0.7475 1
H H3 8 0.0833 0.2446 0.9778 1
H H4 8 0.1265 0.4353 0.8107 1
H H5 8 0.1868 0.4710 0.0993 1
O O6 8 0.0628 0.0520 0.9232 1
O O7 8 0.0950 0.3144 0.0904 1
O O8 8 0.1051 0.2132 0.2510 1
O O9 8 0.1613 0.1653 0.6608 1
O O10 8 0.2441 0.4533 0.6210 1
] | 0.764 | 0.2683 |
MP | K3ErCl6 | data_[K12Er4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2308]
_cell_length_b [7.8213]
_cell_length_c [12.7971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3ErCl6]
_chemical_formula_sum '[K12 Er4 Cl24]'
_cell_volume [1243.8992]
_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 0.1763 0.0753 0.3904 1
K K1 4 0.1891 0.5541 0.2328 1
K K2 4 0.3913 0.5364 0.6296 1
Er Er3 2 0.0000 0.0000 0.0000 1
Er Er4 2 0.5000 0.0000 0.5000 1
Cl Cl5 4 0.0031 0.1286 0.8096 1
Cl Cl6 4 0.1447 0.7287 0.5014 1
Cl Cl7 4 0.1615 0.2032 0.1064 1
Cl Cl8 4 0.3480 0.6678 0.8504 1
Cl Cl9 4 0.3939 0.2100 0.9260 1
Cl Cl10 4 0.3999 0.5321 0.1426 1
] | 5.197 | 0.6828 |
MP | K2H4IO5 | data_[K4H8I2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7427]
_cell_length_b [6.9220]
_cell_length_c [9.0614]
_cell_angle_alpha [88.8016]
_cell_angle_beta [85.7992]
_cell_angle_gamma [66.3561]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2H4IO5]
_chemical_formula_sum '[K4 H8 I2 O10]'
_cell_volume [386.3628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2092 0.6116 0.5754 1
K K1 2 0.2113 0.7389 0.0746 1
H H2 2 0.0553 0.9888 0.4811 1
H H3 2 0.0685 0.9866 0.7432 1
H H4 2 0.1004 0.3534 0.1325 1
H H5 2 0.3117 0.2677 0.0231 1
I I6 2 0.3989 0.0863 0.6943 1
O O7 2 0.1270 0.2691 0.6467 1
O O8 2 0.1744 0.9014 0.8110 1
O O9 2 0.2546 0.3235 0.1269 1
O O10 2 0.4222 0.2360 0.8543 1
O O11 2 0.4439 0.8143 0.4436 1
] | 3.627 | 0.5938 |
MP | RbAsSe2 | data_[Rb16As16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.8477]
_cell_length_b [10.2070]
_cell_length_c [9.7002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbAsSe2]
_chemical_formula_sum '[Rb16 As16 Se32]'
_cell_volume [2310.4702]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1976 0.0737 0.3275 1
Rb Rb1 4 0.0000 0.0007 0.2500 1
Rb Rb2 4 0.0000 0.4654 0.2500 1
As As3 8 0.1094 0.3006 0.6504 1
As As4 8 0.1527 0.3577 0.0428 1
Se Se5 8 0.0584 0.2828 0.9926 1
Se Se6 8 0.1037 0.0874 0.5580 1
Se Se7 8 0.1510 0.4073 0.4658 1
Se Se8 8 0.1957 0.2839 0.8440 1
] | 1.654 | 0.4141 |
MP | MgH8C4(NO3)2 | data_[Mg4H32C16N8O24]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7700]
_cell_length_b [8.6002]
_cell_length_c [12.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH8C4(NO3)2]
_chemical_formula_sum '[Mg4 H32 C16 N8 O24]'
_cell_volume [950.5498]
_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 2 0.0000 0.0000 0.5000 1
Mg Mg1 2 0.5000 0.0000 0.0000 1
H H2 4 0.0051 0.1420 0.8626 1
H H3 4 0.1701 0.0284 0.8801 1
H H4 4 0.1803 0.5602 0.2123 1
H H5 4 0.2141 0.2194 0.0791 1
H H6 4 0.2792 0.5228 0.7022 1
H H7 4 0.2925 0.0514 0.3346 1
H H8 4 0.2994 0.7019 0.9548 1
H H9 4 0.4600 0.6298 0.1888 1
C C10 4 0.0867 0.0207 0.7313 1
C C11 4 0.2332 0.7300 0.5132 1
C C12 4 0.2723 0.2248 0.5108 1
C C13 4 0.4825 0.0740 0.2429 1
N N14 4 0.0842 0.0656 0.8319 1
N N15 4 0.3403 0.0303 0.2614 1
O O16 4 0.0075 0.5625 0.8386 1
O O17 4 0.1078 0.7133 0.0453 1
O O18 4 0.2126 0.1011 0.4736 1
O O19 4 0.2879 0.6005 0.5438 1
O O20 4 0.3909 0.2118 0.9749 1
O O21 4 0.4474 0.5575 0.3431 1
] | 4.796 | 0.6627 |
MP | H11C10NO8 | data_[H44C40N4O32]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.1366]
_cell_length_b [15.9603]
_cell_length_c [12.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H11C10NO8]
_chemical_formula_sum '[H44 C40 N4 O32]'
_cell_volume [1215.7576]
_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 0.0009 0.2227 0.9579 1
H H1 8 0.0636 0.6957 0.1374 1
H H2 8 0.1214 0.1749 0.4710 1
H H3 8 0.1983 0.0544 0.6387 1
H H4 8 0.2016 0.2015 0.7974 1
H H5 4 0.2500 0.7500 0.3150 1
C C6 8 0.0622 0.2224 0.4147 1
C C7 8 0.0654 0.5855 0.3510 1
C C8 8 0.1213 0.5403 0.8676 1
C C9 8 0.1620 0.5010 0.3775 1
C C10 8 0.2133 0.6201 0.8413 1
N N11 4 0.2500 0.2500 0.3472 1
O O12 8 0.0740 0.0101 0.6231 1
O O13 8 0.0902 0.0699 0.8946 1
O O14 8 0.1235 0.1139 0.1621 1
O O15 8 0.1267 0.6910 0.8168 1
] | 2.812 | 0.5329 |
MP | BaMo2(PO6)2 | data_[Ba2Mo4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
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 [6.4728]
_cell_length_b [7.3329]
_cell_length_c [10.1718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMo2(PO6)2]
_chemical_formula_sum '[Ba2 Mo4 P4 O24]'
_cell_volume [480.8926]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Mo Mo1 4 0.2725 0.5339 0.1742 1
P P2 4 0.2350 0.5567 0.8437 1
O O3 4 0.0442 0.0724 0.3156 1
O O4 4 0.2198 0.6639 0.9727 1
O O5 4 0.2329 0.1801 0.6028 1
O O6 4 0.2470 0.6783 0.7203 1
O O7 4 0.3154 0.0188 0.8408 1
O O8 4 0.4312 0.0689 0.3559 1
] | 3.008 | 0.5489 |
MP | P2SN3Cl5O | data_[P8S4N12Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.9473]
_cell_length_b [8.8612]
_cell_length_c [17.2662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [P2SN3Cl5O]
_chemical_formula_sum '[P8 S4 N12 Cl20 O4]'
_cell_volume [1215.9232]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0877 0.4538 0.2122 1
P P1 4 0.1878 0.7033 0.6197 1
S S2 4 0.1770 0.3906 0.6241 1
N N3 4 0.0905 0.5453 0.6049 1
N N4 4 0.1514 0.3003 0.1744 1
N N5 4 0.1938 0.6051 0.1925 1
Cl Cl6 4 0.0150 0.8463 0.6600 1
Cl Cl7 4 0.0846 0.4381 0.3275 1
Cl Cl8 4 0.1547 0.9837 0.3155 1
Cl Cl9 4 0.1804 0.6621 0.0258 1
Cl Cl10 4 0.2480 0.2026 0.0181 1
O O11 4 0.0581 0.2700 0.6315 1
] | 4.055 | 0.6211 |
MP | ZrMn2Ag4(MoO4)6 | data_[Zr4Mn8Ag16Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4885]
_cell_length_b [19.3179]
_cell_length_c [21.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZrMn2Ag4(MoO4)6]
_chemical_formula_sum '[Zr4 Mn8 Ag16 Mo24 O96]'
_cell_volume [2313.3477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1494 0.4997 0.3679 1
Mn Mn1 4 0.0164 0.0375 0.3829 1
Mn Mn2 4 0.0217 0.2331 0.7800 1
Ag Ag3 4 0.0015 0.0789 0.8839 1
Ag Ag4 4 0.0069 0.2209 0.4589 1
Ag Ag5 4 0.0101 0.2235 0.9571 1
Ag Ag6 4 0.0125 0.2127 0.3105 1
Mo Mo7 4 0.0024 0.4075 0.0001 1
Mo Mo8 4 0.0036 0.1753 0.6253 1
Mo Mo9 4 0.0084 0.9136 0.9845 1
Mo Mo10 4 0.0116 0.8966 0.2706 1
Mo Mo11 4 0.0339 0.1869 0.1352 1
Mo Mo12 4 0.0423 0.4135 0.7236 1
O O13 4 0.0490 0.9571 0.0596 1
O O14 4 0.0573 0.0914 0.1352 1
O O15 4 0.0604 0.9470 0.2007 1
O O16 4 0.1080 0.8331 0.7598 1
O O17 4 0.1176 0.5872 0.8676 1
O O18 4 0.1220 0.4541 0.9334 1
O O19 4 0.1321 0.4523 0.1744 1
O O20 4 0.1388 0.4568 0.7935 1
O O21 4 0.1391 0.7179 0.4275 1
O O22 4 0.1463 0.7080 0.2985 1
O O23 4 0.1620 0.3365 0.5061 1
O O24 4 0.1684 0.9663 0.8183 1
O O25 4 0.1692 0.9625 0.4479 1
O O26 4 0.1793 0.2016 0.6920 1
O O27 4 0.1823 0.7656 0.6417 1
O O28 4 0.1848 0.4687 0.5605 1
O O29 4 0.1951 0.1827 0.5600 1
O O30 4 0.1952 0.8402 0.5250 1
O O31 4 0.1957 0.6057 0.1758 1
O O32 4 0.1996 0.3289 0.2456 1
O O33 4 0.2168 0.1380 0.8072 1
O O34 4 0.2208 0.1065 0.4402 1
O O35 4 0.2384 0.7364 0.8827 1
O O36 4 0.2409 0.3688 0.0437 1
] | 2.139 | 0.4701 |
MP | KSrVO4 | data_[K4Sr4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9315]
_cell_length_b [7.5557]
_cell_length_c [10.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KSrVO4]
_chemical_formula_sum '[K4 Sr4 V4 O16]'
_cell_volume [452.5562]
_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 0.0155 0.9091 0.0772 1
Sr Sr1 4 0.0192 0.7499 0.6992 1
V V2 4 0.0147 0.4747 0.0837 1
O O3 4 0.0062 0.5701 0.9258 1
O O4 4 0.0646 0.2512 0.0621 1
O O5 4 0.2377 0.0167 0.3312 1
O O6 4 0.2448 0.5555 0.1726 1
] | 3.846 | 0.6081 |
MP | Rb2NaErF6 | data_[Rb8Na4Er4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9597]
_cell_length_b [8.9597]
_cell_length_c [8.9597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaErF6]
_chemical_formula_sum '[Rb8 Na4 Er4 F24]'
_cell_volume [719.2533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.0000 1
Er Er2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2590 1
] | 6.498 | 0.7393 |
MP | Ba2WO3F4 | data_[Ba8W4O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.7443]
_cell_length_b [9.5735]
_cell_length_c [7.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba2WO3F4]
_chemical_formula_sum '[Ba8 W4 O12 F16]'
_cell_volume [665.4824]
_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 0.1721 0.3266 0.8901 1
Ba Ba1 4 0.3807 0.1204 0.5548 1
W W2 4 0.4986 0.4729 0.5077 1
O O3 4 0.0127 0.0625 0.7616 1
O O4 4 0.0979 0.1821 0.1612 1
O O5 4 0.3235 0.4076 0.3757 1
F F6 4 0.0586 0.4632 0.5019 1
F F7 4 0.1875 0.0879 0.6539 1
F F8 4 0.3758 0.1481 0.1740 1
F F9 4 0.4151 0.3340 0.8582 1
] | 3.975 | 0.6162 |
MP | Li4Ti2V3Co3O16 | data_[Li8Ti4V6Co6O32]
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
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1021]
_cell_length_b [5.8294]
_cell_length_c [9.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2V3Co3O16]
_chemical_formula_sum '[Li8 Ti4 V6 Co6 O32]'
_cell_volume [558.4124]
_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 0.0029 0.0000 0.5069 1
Li Li1 2 0.0055 0.0000 0.0047 1
Li Li2 2 0.1646 0.5000 0.0958 1
Li Li3 2 0.3366 0.0000 0.6109 1
Ti Ti4 2 0.1542 0.5000 0.5057 1
Ti Ti5 2 0.3360 0.0000 0.9960 1
V V6 4 0.4074 0.2440 0.2792 1
V V7 2 0.3291 0.5000 0.7760 1
Co Co8 4 0.0883 0.2557 0.7872 1
Co Co9 2 0.1711 0.0000 0.2907 1
O O10 4 0.0761 0.2568 0.4086 1
O O11 4 0.2409 0.2770 0.6643 1
O O12 4 0.2682 0.2280 0.1516 1
O O13 4 0.4203 0.2503 0.8997 1
O O14 2 0.0043 0.0000 0.6969 1
O O15 2 0.0236 0.5000 0.6690 1
O O16 2 0.1687 0.5000 0.8906 1
O O17 2 0.1703 0.0000 0.9017 1
O O18 2 0.3296 0.5000 0.4040 1
O O19 2 0.3435 0.0000 0.4024 1
O O20 2 0.4833 0.0000 0.1618 1
O O21 2 0.4947 0.5000 0.1951 1
] | 1.35 | 0.3722 |
MP | CeNiGe | data_[Ce2Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2050]
_cell_length_b [4.2050]
_cell_length_c [7.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CeNiGe]
_chemical_formula_sum '[Ce2 Ni2 Ge2]'
_cell_volume [117.7071]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Ni Ni1 2 0.3333 0.6667 0.2500 1
Ge Ge2 2 0.3333 0.6667 0.7500 1
] | 0.057 | 0.0417 |
MP | Li4Cu2Si3O10 | data_[Li16Cu8Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2628]
_cell_length_b [5.5029]
_cell_length_c [16.2475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Cu2Si3O10]
_chemical_formula_sum '[Li16 Cu8 Si12 O40]'
_cell_volume [819.4964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1858 0.3983 0.2344 1
Li Li1 8 0.2411 0.0764 0.4469 1
Si Si2 8 0.0635 0.4074 0.9031 1
Cu Cu3 8 0.0902 0.1104 0.0820 1
Si Si4 4 0.0000 0.1090 0.7500 1
O O5 8 0.0656 0.1560 0.9592 1
O O6 8 0.0998 0.4678 0.1134 1
O O7 8 0.1023 0.3002 0.8117 1
O O8 8 0.1148 0.0475 0.2050 1
O O9 8 0.1959 0.4112 0.4343 1
] | 0.368 | 0.1668 |
MP | Sr2V11NiO22 | data_[Sr4V22Ni2O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [13.2270]
_cell_length_b [5.9643]
_cell_length_c [10.2059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr2V11NiO22]
_chemical_formula_sum '[Sr4 V22 Ni2 O44]'
_cell_volume [805.1386]
_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 0.3344 1
Sr Sr1 2 0.5000 0.0000 0.6645 1
V V2 8 0.2491 0.2491 0.2492 1
V V3 4 0.1069 0.0000 0.0032 1
V V4 4 0.2514 0.0000 0.4974 1
V V5 4 0.3990 0.0000 0.9949 1
V V6 2 0.0000 0.0000 0.6689 1
Ni Ni7 2 0.5000 0.0000 0.3339 1
O O8 8 0.1687 0.2331 0.4145 1
O O9 8 0.3316 0.2373 0.5845 1
O O10 4 0.0000 0.2338 0.0745 1
O O11 4 0.1605 0.0000 0.6621 1
O O12 4 0.1668 0.0000 0.1754 1
O O13 4 0.3334 0.0000 0.8332 1
O O14 4 0.3348 0.0000 0.3394 1
O O15 4 0.5000 0.2176 0.9290 1
O O16 2 0.0000 0.0000 0.8461 1
O O17 2 0.5000 0.0000 0.1410 1
] | 0.771 | 0.2698 |
MP | NaS2N(O2F)2 | data_[Na4S8N4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5619]
_cell_length_b [9.3234]
_cell_length_c [9.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaS2N(O2F)2]
_chemical_formula_sum '[Na4 S8 N4 O16 F8]'
_cell_volume [622.6106]
_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 0.2449 0.0164 0.4316 1
S S1 4 0.1360 0.7248 0.6124 1
S S2 4 0.4787 0.2195 0.7702 1
N N3 4 0.3340 0.7059 0.1403 1
O O4 4 0.0044 0.6639 0.0507 1
O O5 4 0.1071 0.6340 0.7294 1
O O6 4 0.3323 0.1799 0.2578 1
O O7 4 0.4834 0.1379 0.6377 1
F F8 4 0.1238 0.6187 0.4733 1
F F9 4 0.4489 0.0992 0.8855 1
] | 5.509 | 0.6975 |
MP | Ba2HoNbO6 | data_[Ba8Ho4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5392]
_cell_length_b [8.5392]
_cell_length_c [8.5392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HoNbO6]
_chemical_formula_sum '[Ba8 Ho4 Nb4 O24]'
_cell_volume [622.6670]
_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
Ho Ho1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2375 1
] | 2.852 | 0.5363 |
MP | Tl2In3Se5 | data_[Tl32In48Se80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [6.9526]
_cell_length_b [11.6858]
_cell_length_c [58.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Tl2In3Se5]
_chemical_formula_sum '[Tl32 In48 Se80]'
_cell_volume [4728.1863]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2500 0.2500 0.0500 1
Tl Tl1 4 0.2500 0.2500 0.1500 1
Tl Tl2 4 0.2500 0.2500 0.2500 1
Tl Tl3 4 0.2500 0.2500 0.3500 1
Tl Tl4 4 0.2500 0.2500 0.5500 1
Tl Tl5 4 0.2500 0.2500 0.7500 1
Tl Tl6 4 0.2500 0.2500 0.8500 1
Tl Tl7 4 0.2500 0.2500 0.9500 1
In In8 8 0.2495 0.5000 0.6000 1
In In9 8 0.2495 0.0000 0.1000 1
In In10 8 0.2495 0.5000 0.2000 1
In In11 8 0.2496 0.0002 0.3000 1
In In12 4 0.2496 0.0000 0.5000 1
In In13 4 0.2497 0.5000 0.0000 1
In In14 4 0.2500 0.2500 0.4500 1
In In15 4 0.2500 0.2500 0.6501 1
Se Se16 8 0.0000 0.1710 0.1000 1
Se Se17 8 0.0001 0.3291 0.8000 1
Se Se18 8 0.0001 0.3288 0.4000 1
Se Se19 8 0.0007 0.1711 0.6998 1
Se Se20 4 0.0000 0.0000 0.0343 1
Se Se21 4 0.0000 0.0000 0.1657 1
Se Se22 4 0.0000 0.0000 0.2343 1
Se Se23 4 0.0000 0.0000 0.3656 1
Se Se24 4 0.0000 0.0000 0.4344 1
Se Se25 4 0.0000 0.1712 0.5000 1
Se Se26 4 0.0000 0.3290 0.0000 1
Se Se27 4 0.0000 0.5000 0.0657 1
Se Se28 4 0.0000 0.5000 0.1343 1
Se Se29 4 0.0000 0.5000 0.2657 1
Se Se30 4 0.0000 0.5000 0.3344 1
Se Se31 4 0.0000 0.5000 0.4656 1
] | 0.441 | 0.1886 |
MP | Ho2TeO2 | data_[Ho4Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9193]
_cell_length_b [3.9193]
_cell_length_c [12.4827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ho2TeO2]
_chemical_formula_sum '[Ho4 Te2 O4]'
_cell_volume [191.7500]
_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
[
Ho Ho0 4 0.0000 0.0000 0.3366 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 0.716 | 0.2579 |
MP | LiMn2(BO3)2 | data_[Li4Mn8B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3231]
_cell_length_b [9.0479]
_cell_length_c [10.3626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li4 Mn8 B8 O24]'
_cell_volume [498.8007]
_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 2 0.6299 0.4817 0.1667 1
Li Li1 2 0.8662 0.0030 0.4168 1
Mn Mn2 2 0.1423 0.3030 0.6316 1
Mn Mn3 2 0.3506 0.1946 0.3744 1
Mn Mn4 2 0.6524 0.1480 0.1240 1
Mn Mn5 2 0.8456 0.3458 0.8877 1
B B6 2 0.1538 0.3512 0.1370 1
B B7 2 0.3413 0.1484 0.8708 1
B B8 2 0.6792 0.1877 0.6182 1
B B9 2 0.8240 0.3132 0.3734 1
O O10 2 0.0607 0.3013 0.4357 1
O O11 2 0.2108 0.2722 0.8169 1
O O12 2 0.2177 0.0185 0.8821 1
O O13 2 0.2724 0.4823 0.1276 1
O O14 2 0.2897 0.2281 0.1900 1
O O15 2 0.4318 0.1980 0.5686 1
O O16 2 0.5912 0.1665 0.9150 1
O O17 2 0.7075 0.1775 0.3381 1
O O18 2 0.7118 0.4433 0.3516 1
O O19 2 0.7864 0.3195 0.6660 1
O O20 2 0.8092 0.0608 0.6104 1
O O21 2 0.9047 0.3292 0.0934 1
] | 0.574 | 0.2243 |
MP | LiTbF2 | data_[Li8Tb8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.4693]
_cell_length_b [6.4693]
_cell_length_c [12.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiTbF2]
_chemical_formula_sum '[Li8 Tb8 F16]'
_cell_volume [540.7697]
_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 8 0.0000 0.2500 0.1250 1
Tb Tb1 8 0.0000 0.2500 0.6250 1
F F2 16 0.0000 0.2363 0.4415 1
] | 0.158 | 0.0909 |
MP | Ba2LaMn2O7 | data_[Ba8La4Mn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6752]
_cell_length_b [20.8413]
_cell_length_c [5.6752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba2LaMn2O7]
_chemical_formula_sum '[Ba8 La4 Mn8 O28]'
_cell_volume [671.2481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0689 0.2500 1
Ba Ba1 4 0.0000 0.4312 0.2500 1
La La2 4 0.0000 0.2500 0.2500 1
Mn Mn3 4 0.0000 0.1558 0.7500 1
Mn Mn4 4 0.0000 0.3421 0.7500 1
O O5 16 0.2398 0.3360 0.5101 1
O O6 4 0.0000 0.0635 0.7500 1
O O7 4 0.0000 0.2479 0.7500 1
O O8 4 0.0000 0.4352 0.7500 1
] | 0.94 | 0.3038 |
MP | Na2TeH6SO10 | data_[Na8Te4H24S4O40]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.5196]
_cell_length_b [10.4177]
_cell_length_c [15.4456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2TeH6SO10]
_chemical_formula_sum '[Na8 Te4 H24 S4 O40]'
_cell_volume [884.8695]
_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 0.2502 0.4207 0.3822 1
Na Na1 4 0.3705 0.2471 0.5737 1
Te Te2 4 0.2108 0.0145 0.1940 1
H H3 4 0.0338 0.1202 0.3199 1
H H4 4 0.1544 0.4902 0.7064 1
H H5 4 0.2539 0.2003 0.7627 1
H H6 4 0.3708 0.4687 0.0790 1
H H7 4 0.3788 0.2386 0.1902 1
H H8 4 0.3884 0.0597 0.0533 1
S S9 4 0.3172 0.2597 0.9466 1
O O10 4 0.0381 0.4872 0.7528 1
O O11 4 0.0714 0.2047 0.9484 1
O O12 4 0.0724 0.0289 0.3039 1
O O13 4 0.1735 0.1727 0.7045 1
O O14 4 0.2129 0.2015 0.1792 1
O O15 4 0.3211 0.3969 0.9730 1
O O16 4 0.3428 0.9782 0.0842 1
O O17 4 0.3822 0.4768 0.6328 1
O O18 4 0.4043 0.2485 0.8564 1
O O19 4 0.4952 0.8154 0.5059 1
] | 2.874 | 0.5381 |
MP | NaNd2OsO6 | data_[Na2Nd4Os2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5709]
_cell_length_b [5.9870]
_cell_length_c [9.7057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaNd2OsO6]
_chemical_formula_sum '[Na2 Nd4 Os2 O12]'
_cell_volume [268.4103]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.2244 0.5717 0.2462 1
Os Os2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1536 0.6729 0.9469 1
O O4 4 0.2659 0.2184 0.9287 1
O O5 4 0.3938 0.5529 0.7700 1
] | 0.543 | 0.2164 |
MP | CaP3H10NO12 | data_[Ca4P12H40N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [P2_12_12]
_cell_length_a [12.7658]
_cell_length_b [13.1291]
_cell_length_c [7.0974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [CaP3H10NO12]
_chemical_formula_sum '[Ca4 P12 H40 N4 O48]'
_cell_volume [1189.5462]
_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 0.2447 0.1822 0.8463 1
P P1 4 0.0159 0.8276 0.0624 1
P P2 4 0.1599 0.1524 0.3279 1
P P3 4 0.2064 0.9547 0.1306 1
H H4 4 0.0069 0.4382 0.9151 1
H H5 4 0.0300 0.0581 0.7360 1
H H6 4 0.0525 0.6927 0.7937 1
H H7 4 0.0602 0.9697 0.5728 1
H H8 4 0.0663 0.5092 0.0866 1
H H9 4 0.0697 0.6563 0.5884 1
H H10 4 0.0951 0.5360 0.4432 1
H H11 4 0.1962 0.4913 0.3535 1
H H12 4 0.2313 0.8380 0.6937 1
H H13 4 0.2328 0.8741 0.4835 1
N N14 2 0.0000 0.0000 0.6513 1
N N15 2 0.0000 0.5000 0.0041 1
O O16 4 0.0262 0.6444 0.6990 1
O O17 4 0.0358 0.1638 0.2710 1
O O18 4 0.0653 0.1547 0.9124 1
O O19 4 0.0800 0.7317 0.0573 1
O O20 4 0.0913 0.9261 0.0483 1
O O21 4 0.1433 0.5482 0.3404 1
O O22 4 0.1686 0.1717 0.5340 1
O O23 4 0.1752 0.0300 0.3021 1
O O24 4 0.2160 0.8972 0.6127 1
O O25 4 0.2259 0.2121 0.1909 1
O O26 4 0.2366 0.5132 0.0177 1
O O27 4 0.2461 0.3614 0.7805 1
] | 5.13 | 0.6796 |
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