Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | In5Br7 | data_[In80Br112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.9492]
_cell_length_b [18.9315]
_cell_length_c [19.6703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [In5Br7]
_chemical_formula_sum '[In80 Br112]'
_cell_volume [6845.4409]
_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
[
In In0 4 0.0016 0.3792 0.8882 1
In In1 4 0.0126 0.4530 0.1231 1
In In2 4 0.0459 0.1655 0.3839 1
In In3 4 0.0655 0.0619 0.7686 1
In In4 4 0.0926 0.4193 0.4352 1
In In5 4 0.1404 0.0898 0.1119 1
In In6 4 0.1796 0.2140 0.6186 1
In In7 4 0.1966 0.4272 0.7780 1
In In8 4 0.1984 0.3054 0.2686 1
In In9 4 0.2205 0.2204 0.9217 1
In In10 4 0.2572 0.0807 0.4405 1
In In11 4 0.3086 0.4192 0.1087 1
In In12 4 0.3333 0.0634 0.7753 1
In In13 4 0.3539 0.1602 0.1585 1
In In14 4 0.3940 0.4551 0.4236 1
In In15 4 0.3951 0.3793 0.6576 1
In In16 4 0.4096 0.2868 0.8900 1
In In17 4 0.4446 0.2416 0.6581 1
In In18 4 0.4530 0.2589 0.3852 1
In In19 4 0.4914 0.2085 0.1569 1
Br Br20 4 0.0029 0.1758 0.5901 1
Br Br21 4 0.0085 0.4543 0.7777 1
Br Br22 4 0.0118 0.3267 0.2730 1
Br Br23 4 0.0405 0.2842 0.0873 1
Br Br24 4 0.0541 0.1474 0.9368 1
Br Br25 4 0.0740 0.3788 0.6069 1
Br Br26 4 0.0871 0.0536 0.4603 1
Br Br27 4 0.0899 0.2576 0.7724 1
Br Br28 4 0.0907 0.1287 0.2729 1
Br Br29 4 0.1333 0.4021 0.9618 1
Br Br30 4 0.1524 0.2506 0.4440 1
Br Br31 4 0.1765 0.0594 0.6715 1
Br Br32 4 0.1794 0.4389 0.1714 1
Br Br33 4 0.2211 0.0625 0.8712 1
Br Br34 4 0.2219 0.4370 0.3700 1
Br Br35 4 0.2468 0.2455 0.0988 1
Br Br36 4 0.2640 0.4024 0.5841 1
Br Br37 4 0.3077 0.1262 0.2694 1
Br Br38 4 0.3104 0.2509 0.7758 1
Br Br39 4 0.3131 0.0469 0.0846 1
Br Br40 4 0.3275 0.3778 0.9371 1
Br Br41 4 0.3451 0.1457 0.6111 1
Br Br42 4 0.3556 0.2864 0.4534 1
Br Br43 4 0.3892 0.4546 0.7679 1
Br Br44 4 0.3916 0.3262 0.2684 1
Br Br45 4 0.3994 0.1733 0.9596 1
Br Br46 4 0.4323 0.0308 0.4508 1
Br Br47 4 0.4676 0.4717 0.6000 1
] | 2.149 | 0.007 | 0.4711 | 0.0115 |
MP | BeCl2 | data_[Be12Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.8549]
_cell_length_b [9.8549]
_cell_length_c [9.8549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [BeCl2]
_chemical_formula_sum '[Be12 Cl24]'
_cell_volume [957.0980]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 12 0.0000 0.2500 0.5000 1
Cl Cl1 24 0.1081 0.6343 0.6343 1
] | 6.58 | 0.019 | 0.7425 | 0.0254 |
MP | Ba3SrI8 | data_[Ba6Sr2I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.3062]
_cell_length_b [8.3062]
_cell_length_c [16.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3SrI8]
_chemical_formula_sum '[Ba6 Sr2 I16]'
_cell_volume [1145.2518]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
I I3 16 0.2453 0.2453 0.1227 1
] | 3.303 | 0.008 | 0.5712 | 0.0128 |
MP | Mo3H12C4NO10 | data_[Mo24H96C32N8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [Fm-3m]
_cell_length_a [14.5589]
_cell_length_b [14.5589]
_cell_length_c [14.5589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mo3H12C4NO10]
_chemical_formula_sum '[Mo24 H96 C32 N8 O80]'
_cell_volume [3085.9400]
_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
[
Mo Mo0 24 0.0000 0.0000 0.1618 1
H H1 96 0.1475 0.1475 0.2651 1
C C2 32 0.1904 0.1904 0.3096 1
N N3 8 0.2500 0.2500 0.2500 1
O O4 48 0.0000 0.1309 0.1309 1
O O5 24 0.0000 0.0000 0.2796 1
O O6 4 0.0000 0.0000 0.0000 1
O O7 4 0.0000 0.0000 0.5000 1
] | 3.334 | 0.311 | 0.5735 | 0.2141 |
MP | LiNd(SO4)2 | data_[Li2Nd2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.7068]
_cell_length_b [7.7068]
_cell_length_c [6.1327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [LiNd(SO4)2]
_chemical_formula_sum '[Li2 Nd2 S4 O16]'
_cell_volume [364.2514]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7500 1
Nd Nd1 2 0.0000 0.5000 0.2500 1
S S2 4 0.2209 0.2791 0.7500 1
O O3 8 0.0872 0.3169 0.5747 1
O O4 8 0.1020 0.7954 0.1590 1
] | 5.367 | 0.131 | 0.6909 | 0.114 |
MP | Ba4Pd | data_[Ba32Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.4047]
_cell_length_b [13.4047]
_cell_length_c [13.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ba4Pd]
_chemical_formula_sum '[Ba32 Pd8]'
_cell_volume [2408.6334]
_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 32 0.1215 0.1215 0.8785 1
Pd Pd1 8 0.0000 0.0000 0.5000 1
] | 0.061 | 0.156 | 0.044 | 0.1299 |
MP | SrCaZnSi2O7 | data_[Sr2Ca2Zn2Si4O14]
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
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1333]
_cell_length_b [8.0137]
_cell_length_c [8.0059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SrCaZnSi2O7]
_chemical_formula_sum '[Sr2 Ca2 Zn2 Si4 O14]'
_cell_volume [329.2966]
_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 0.4922 0.1638 0.9145 1
Ca Ca1 2 0.4970 0.8273 0.5800 1
Zn Zn2 2 0.0003 0.0007 0.2520 1
Si Si3 2 0.0556 0.3605 0.1162 1
Si Si4 2 0.0603 0.6399 0.3954 1
O O5 2 0.1708 0.4981 0.2583 1
O O6 2 0.1991 0.4201 0.9435 1
O O7 2 0.2097 0.8125 0.3379 1
O O8 2 0.2100 0.1896 0.1748 1
O O9 2 0.2192 0.5836 0.5667 1
O O10 2 0.2540 0.1430 0.6028 1
O O11 2 0.2580 0.8608 0.8840 1
] | 4.019 | 0.009 | 0.6189 | 0.014 |
MP | HfMgCu2 | data_[Hf2Mg2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2824]
_cell_length_b [10.3430]
_cell_length_c [15.0724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfMgCu2]
_chemical_formula_sum '[Hf2 Mg2 Cu4]'
_cell_volume [1602.9718]
_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
[
Hf Hf0 2 0.0000 0.5000 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.2512 0.0000 1
] | 0.3 | 2.477 | 0.1447 | 0.7261 |
MP | NaCaZrFeSi2O8F | data_[Na4Ca4Zr4Fe4Si8O32F4]
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
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
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 [7.2816]
_cell_length_b [10.0527]
_cell_length_c [10.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCaZrFeSi2O8F]
_chemical_formula_sum '[Na4 Ca4 Zr4 Fe4 Si8 O32 F4]'
_cell_volume [762.0777]
_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 0.3379 0.6172 0.9283 1
Ca Ca1 4 0.4746 0.1070 0.1958 1
Zr Zr2 4 0.0211 0.5997 0.2872 1
Fe Fe3 4 0.1337 0.1275 0.5578 1
Si Si4 4 0.2194 0.6694 0.6201 1
Si Si5 4 0.3296 0.1720 0.8825 1
O O6 4 0.0413 0.0127 0.3827 1
O O7 4 0.0925 0.7201 0.4787 1
O O8 4 0.1781 0.5160 0.6534 1
O O9 4 0.2058 0.2464 0.2532 1
O O10 4 0.2166 0.7344 0.2410 1
O O11 4 0.2696 0.0142 0.8755 1
O O12 4 0.3365 0.2427 0.0167 1
O O13 4 0.4506 0.6713 0.6303 1
F F14 4 0.4105 0.5036 0.1167 1
] | 3.719 | 0.006 | 0.5999 | 0.0101 |
MP | Li2MnCoO4 | data_[Li4Mn2Co2O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7635]
_cell_length_b [2.9205]
_cell_length_c [5.1988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2MnCoO4]
_chemical_formula_sum '[Li4 Mn2 Co2 O8]'
_cell_volume [145.7150]
_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 0.2469 0.0000 0.2576 1
Mn Mn1 2 0.0000 0.5000 0.0000 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1125 0.0000 0.8968 1
O O4 4 0.1131 0.5000 0.3486 1
] | 0.879 | 0.029 | 0.292 | 0.0354 |
MP | LiGaO10 | data_[Li8Ga8O80]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.8443]
_cell_length_b [5.9650]
_cell_length_c [23.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiGaO10]
_chemical_formula_sum '[Li8 Ga8 O80]'
_cell_volume [1382.8790]
_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 0.3099 0.0416 0.6146 1
Li Li1 4 0.3850 0.0062 0.8769 1
Ga Ga2 4 0.0453 0.0594 0.0396 1
Ga Ga3 4 0.4540 0.4898 0.7933 1
O O4 4 0.0182 0.0692 0.1581 1
O O5 4 0.1244 0.1056 0.1148 1
O O6 4 0.1420 0.4644 0.6629 1
O O7 4 0.1454 0.4621 0.4336 1
O O8 4 0.1479 0.1365 0.2998 1
O O9 4 0.1573 0.4698 0.2124 1
O O10 4 0.1814 0.4508 0.9797 1
O O11 4 0.1996 0.1057 0.3517 1
O O12 4 0.2178 0.0998 0.5354 1
O O13 4 0.3195 0.1337 0.4902 1
O O14 4 0.3213 0.0952 0.7219 1
O O15 4 0.3513 0.1937 0.7687 1
O O16 4 0.4010 0.3518 0.6411 1
O O17 4 0.4039 0.3463 0.8633 1
O O18 4 0.4097 0.3175 0.0444 1
O O19 4 0.4367 0.2088 0.0926 1
O O20 4 0.4488 0.1604 0.5184 1
O O21 4 0.4535 0.2512 0.2618 1
O O22 4 0.4538 0.4975 0.9102 1
O O23 4 0.4723 0.2994 0.3915 1
] | 0.058 | 0.551 | 0.0423 | 0.3151 |
MP | NdBrO | data_[Nd2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0189]
_cell_length_b [4.0189]
_cell_length_c [8.4995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdBrO]
_chemical_formula_sum '[Nd2 Br2 O2]'
_cell_volume [137.2823]
_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 2 0.0000 0.5000 0.8583 1
Br Br1 2 0.0000 0.5000 0.3350 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.483 | 0.0 | 0.6459 | 0.0 |
MP | K4UC3O11 | data_[K16U4C12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4719]
_cell_length_b [9.3533]
_cell_length_c [12.4535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K4UC3O11]
_chemical_formula_sum '[K16 U4 C12 O44]'
_cell_volume [1215.9789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1064 0.3190 0.0429 1
K K1 8 0.1836 0.1503 0.3434 1
U U2 4 0.0000 0.2001 0.7500 1
C C3 8 0.1246 0.0436 0.5864 1
C C4 4 0.0000 0.4899 0.2500 1
O O5 8 0.0423 0.4338 0.6711 1
O O6 8 0.0647 0.0197 0.1625 1
O O7 8 0.1041 0.1832 0.5800 1
O O8 8 0.1616 0.2023 0.8209 1
O O9 8 0.1958 0.0221 0.0261 1
O O10 4 0.0000 0.3544 0.2500 1
] | 2.089 | 0.0 | 0.4648 | 0.0 |
MP | CdI2 | data_[Cd12I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3428]
_cell_length_b [4.3428]
_cell_length_c [88.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd12 I24]'
_cell_volume [1446.3854]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.1042 1
Cd Cd1 1 0.0000 0.0000 0.2708 1
Cd Cd2 1 0.0000 0.0000 0.4375 1
Cd Cd3 1 0.3333 0.6667 0.8542 1
Cd Cd4 1 0.6667 0.3333 0.0208 1
Cd Cd5 1 0.6667 0.3333 0.1875 1
Cd Cd6 1 0.6667 0.3333 0.3542 1
Cd Cd7 1 0.6667 0.3333 0.5208 1
Cd Cd8 1 0.6667 0.3333 0.6041 1
Cd Cd9 1 0.6667 0.3333 0.6875 1
Cd Cd10 1 0.6667 0.3333 0.7708 1
Cd Cd11 1 0.6667 0.3333 0.9375 1
I I12 1 0.0000 0.0000 0.0013 1
I I13 1 0.0000 0.0000 0.1680 1
I I14 1 0.0000 0.0000 0.3347 1
I I15 1 0.0000 0.0000 0.5013 1
I I16 1 0.0000 0.0000 0.5846 1
I I17 1 0.0000 0.0000 0.6680 1
I I18 1 0.0000 0.0000 0.7513 1
I I19 1 0.0000 0.0000 0.8347 1
I I20 1 0.0000 0.0000 0.9180 1
I I21 1 0.3333 0.6667 0.0404 1
I I22 1 0.3333 0.6667 0.1237 1
I I23 1 0.3333 0.6667 0.2070 1
I I24 1 0.3333 0.6667 0.2904 1
I I25 1 0.3333 0.6667 0.3737 1
I I26 1 0.3333 0.6667 0.4570 1
I I27 1 0.3333 0.6667 0.5404 1
I I28 1 0.3333 0.6667 0.6237 1
I I29 1 0.3333 0.6667 0.7070 1
I I30 1 0.3333 0.6667 0.7904 1
I I31 1 0.3333 0.6667 0.9570 1
I I32 1 0.6667 0.3333 0.0846 1
I I33 1 0.6667 0.3333 0.2513 1
I I34 1 0.6667 0.3333 0.4179 1
I I35 1 0.6667 0.3333 0.8737 1
] | 2.339 | 0.0 | 0.4903 | 0.0 |
MP | LiV5O7F | data_[Li2V10O14F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0467]
_cell_length_b [6.0497]
_cell_length_c [10.5280]
_cell_angle_alpha [90.3206]
_cell_angle_beta [106.6707]
_cell_angle_gamma [118.9521]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV5O7F]
_chemical_formula_sum '[Li2 V10 O14 F2]'
_cell_volume [317.9982]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.7635 0.3627 0.1216 1
Li Li1 1 0.7649 0.8650 0.6190 1
V V2 1 0.3643 0.6935 0.0605 1
V V3 1 0.3686 0.4385 0.3170 1
V V4 1 0.3716 0.1986 0.5624 1
V V5 1 0.3717 0.9474 0.8167 1
V V6 1 0.3734 0.9290 0.3103 1
V V7 1 0.3851 0.4331 0.8126 1
V V8 1 0.8675 0.9409 0.3159 1
V V9 1 0.8697 0.4521 0.8154 1
V V10 1 0.9931 0.0111 0.0034 1
V V11 1 0.9949 0.5045 0.5061 1
O O12 1 0.1205 0.2981 0.4379 1
O O13 1 0.1238 0.0546 0.2006 1
O O14 1 0.1242 0.8289 0.4333 1
O O15 1 0.1249 0.8136 0.9340 1
O O16 1 0.1326 0.3394 0.9367 1
O O17 1 0.1333 0.5738 0.7036 1
O O18 1 0.1609 0.5876 0.1870 1
O O19 1 0.1628 0.0690 0.6865 1
O O20 1 0.5999 0.8054 0.9365 1
O O21 1 0.6006 0.2870 0.4369 1
O O22 1 0.6153 0.0257 0.1887 1
O O23 1 0.6205 0.8169 0.4198 1
O O24 1 0.6209 0.5369 0.6865 1
O O25 1 0.6279 0.2950 0.9228 1
F F26 1 0.6194 0.5678 0.1884 1
F F27 1 0.6242 0.0741 0.6899 1
] | 0.002 | 0.059 | 0.0029 | 0.0618 |
MP | La2SnS3O2 | data_[La8Sn4S12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9044]
_cell_length_b [19.2726]
_cell_length_c [5.8910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2SnS3O2]
_chemical_formula_sum '[La8 Sn4 S12 O8]'
_cell_volume [670.3604]
_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
[
La La0 8 0.2478 0.5629 0.5020 1
Sn Sn1 4 0.1524 0.2500 0.4303 1
S S2 8 0.2437 0.6335 0.0132 1
S S3 4 0.2392 0.2500 0.0166 1
O O4 8 0.0006 0.5004 0.2488 1
] | 1.674 | 0.0 | 0.4166 | 0.0 |
MP | SiO2 | data_[Si12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P23]
_cell_length_a [8.7933]
_cell_length_b [8.7933]
_cell_length_c [8.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [195]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [679.9227]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.1637 0.3556 0.5837 1
O O1 12 0.1832 0.4157 0.7618 1
O O2 6 0.0000 0.3350 0.5000 1
O O3 6 0.2484 0.5000 0.5000 1
] | 5.124 | 0.229 | 0.6793 | 0.1722 |
MP | La(BO2)3 | data_[La4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0488]
_cell_length_b [8.2338]
_cell_length_c [6.5803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La(BO2)3]
_chemical_formula_sum '[La4 B12 O24]'
_cell_volume [432.5569]
_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
[
La La0 4 0.0000 0.2022 0.7500 1
B B1 8 0.2274 0.4307 0.5813 1
B B2 4 0.0000 0.2229 0.2500 1
O O3 8 0.1025 0.3141 0.4894 1
O O4 8 0.1054 0.1155 0.2158 1
O O5 8 0.2032 0.4152 0.9995 1
] | 4.543 | 0.004 | 0.6492 | 0.0073 |
MP | BaSrTa2O7 | data_[Ba4Sr4Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0297]
_cell_length_b [7.9081]
_cell_length_c [20.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSrTa2O7]
_chemical_formula_sum '[Ba4 Sr4 Ta8 O28]'
_cell_volume [654.1881]
_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 0.5000 0.2620 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Sr Sr2 2 0.0000 0.5000 0.5000 1
Ta Ta3 8 0.0000 0.2482 0.8973 1
O O4 8 0.0000 0.2032 0.8075 1
O O5 8 0.0000 0.2528 0.4074 1
O O6 4 0.0000 0.0000 0.0796 1
O O7 4 0.0000 0.2873 0.0000 1
O O8 4 0.0000 0.5000 0.1127 1
] | 2.193 | 0.0 | 0.4757 | 0.0 |
MP | MnH7C3NO6 | data_[Mn6H42C18N6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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]
_cell_length_a [12.7994]
_cell_length_b [8.6098]
_cell_length_c [12.8320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MnH7C3NO6]
_chemical_formula_sum '[Mn6 H42 C18 N6 O36]'
_cell_volume [1228.0942]
_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
[
Mn Mn0 2 0.0048 0.5861 0.3355 1
Mn Mn1 2 0.3296 0.5882 0.9928 1
Mn Mn2 2 0.3362 0.0866 0.3308 1
H H3 2 0.0002 0.0266 1.0000 1
H H4 2 0.0276 0.6835 0.0877 1
H H5 2 0.0487 0.2997 0.5024 1
H H6 2 0.0607 0.6833 0.9724 1
H H7 2 0.0876 0.1838 0.0598 1
H H8 2 0.1264 0.3076 0.2833 1
H H9 2 0.1569 0.3078 0.8738 1
H H10 2 0.1612 0.8869 0.3785 1
H H11 2 0.2184 0.8873 0.8384 1
H H12 2 0.2457 0.9930 0.6404 1
H H13 2 0.2756 0.4979 0.5788 1
H H14 2 0.2832 0.8078 0.1568 1
H H15 2 0.3028 0.4978 0.7246 1
H H16 2 0.3332 0.6551 0.6666 1
H H17 2 0.3334 0.1500 0.6669 1
H H18 2 0.3602 0.9931 0.6058 1
H H19 2 0.3801 0.3881 0.2177 1
H H20 2 0.3945 0.9932 0.7542 1
H H21 2 0.4216 0.4978 0.6969 1
H H22 2 0.4528 0.2989 0.9493 1
H H23 2 0.4975 0.2994 0.5462 1
C C24 2 0.0482 0.8208 0.5318 1
C C25 2 0.1343 0.8592 0.2843 1
C C26 2 0.1512 0.8582 0.8658 1
C C27 2 0.1893 0.3247 0.3803 1
C C28 2 0.1912 0.3249 0.8107 1
C C29 2 0.2864 0.3616 0.1490 1
C C30 2 0.3805 0.8245 0.1912 1
C C31 2 0.4682 0.8210 0.5164 1
C C32 2 0.4843 0.8196 0.9546 1
N N33 2 0.0002 0.6455 0.0000 1
N N34 2 0.3333 0.5364 0.6667 1
N N35 2 0.3335 0.0312 0.6669 1
O O36 2 0.0591 0.9435 0.8295 1
O O37 2 0.0681 0.7398 0.2383 1
O O38 2 0.0957 0.9362 0.6024 1
O O39 2 0.1039 0.7313 0.4980 1
O O40 2 0.1574 0.2326 0.7232 1
O O41 2 0.1669 0.4387 0.4299 1
O O42 2 0.1712 0.9464 0.2299 1
O O43 2 0.1722 0.7387 0.9322 1
O O44 2 0.2353 0.4483 0.0572 1
O O45 2 0.2374 0.2444 0.1683 1
O O46 2 0.2631 0.4386 0.8327 1
O O47 2 0.2768 0.2324 0.4339 1
O O48 2 0.3940 0.7298 0.9013 1
O O49 2 0.3975 0.9365 0.4934 1
O O50 2 0.4298 0.9389 0.2629 1
O O51 2 0.4348 0.7321 0.1581 1
O O52 2 0.4931 0.4334 0.0946 1
O O53 2 0.4980 0.2319 0.3942 1
] | 3.419 | 0.087 | 0.5795 | 0.0835 |
MP | Li3ScF6 | data_[Li12Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9438]
_cell_length_b [7.9438]
_cell_length_c [7.9438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3ScF6]
_chemical_formula_sum '[Li12 Sc4 F24]'
_cell_volume [501.2848]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2521 1
] | 5.941 | 0.239 | 0.7166 | 0.1776 |
MP | BH2NCl2 | data_[B12H24N12Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4575]
_cell_length_b [12.2528]
_cell_length_c [8.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BH2NCl2]
_chemical_formula_sum '[B12 H24 N12 Cl24]'
_cell_volume [1061.2540]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.1665 0.1376 0.4669 1
B B1 4 0.0391 0.2500 0.7066 1
H H2 8 0.0544 0.0784 0.6636 1
H H3 8 0.1888 0.1319 0.7238 1
H H4 4 0.1759 0.7500 0.9765 1
H H5 4 0.2473 0.7500 0.8013 1
N N6 8 0.1132 0.1453 0.6460 1
N N7 4 0.2340 0.2500 0.4231 1
Cl Cl8 8 0.0377 0.1068 0.3219 1
Cl Cl9 8 0.2104 0.5290 0.9657 1
Cl Cl10 4 0.0423 0.2500 0.9314 1
Cl Cl11 4 0.1272 0.7500 0.3681 1
] | 6.016 | 0.006 | 0.7198 | 0.0101 |
MP | LiCaTa2O6F | data_[Li4Ca4Ta8O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3531]
_cell_length_b [7.4577]
_cell_length_c [10.4420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCaTa2O6F]
_chemical_formula_sum '[Li4 Ca4 Ta8 O24 F4]'
_cell_volume [572.6013]
_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 0.2500 0.2500 0.7500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
Ta Ta3 4 0.2500 0.2500 0.2500 1
O O4 16 0.1975 0.4416 0.1236 1
O O5 4 0.0000 0.2500 0.3238 1
O O6 4 0.0000 0.2500 0.9351 1
F F7 4 0.0000 0.2500 0.6304 1
] | 3.784 | 0.03 | 0.6042 | 0.0364 |
MP | Si2Mo | data_[Si6Mo3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [4.6165]
_cell_length_b [4.6165]
_cell_length_c [6.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [Si2Mo]
_chemical_formula_sum '[Si6 Mo3]'
_cell_volume [122.1364]
_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
[
Si Si0 6 0.1639 0.3279 0.5000 1
Mo Mo1 3 0.0000 0.5000 0.1667 1
] | 0.094 | 0.031 | 0.0614 | 0.0374 |
MP | SrMnV2(AgO4)2 | data_[Sr4Mn4V8Ag8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0148]
_cell_length_b [5.6908]
_cell_length_c [13.9325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrMnV2(AgO4)2]
_chemical_formula_sum '[Sr4 Mn4 V8 Ag8 O32]'
_cell_volume [793.9654]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0828 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
V V2 8 0.1735 0.4610 0.8699 1
Ag Ag3 8 0.1609 0.4509 0.5959 1
O O4 8 0.0746 0.2061 0.8811 1
O O5 8 0.1117 0.3085 0.4416 1
O O6 8 0.1583 0.0923 0.0992 1
O O7 8 0.1635 0.4388 0.2532 1
] | 1.366 | 0.029 | 0.3746 | 0.0354 |
MP | Rh2O3 | data_[Rh8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7444]
_cell_length_b [3.0625]
_cell_length_c [9.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rh2O3]
_chemical_formula_sum '[Rh8 O12]'
_cell_volume [218.3561]
_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
[
Rh Rh0 4 0.0158 0.7500 0.1610 1
Rh Rh1 4 0.1746 0.7500 0.5335 1
O O2 4 0.0356 0.2500 0.6186 1
O O3 4 0.1419 0.7500 0.9582 1
O O4 4 0.1699 0.2500 0.2058 1
] | 0.294 | 0.153 | 0.1427 | 0.128 |
MP | Al2CoCl8 | data_[Al8Co4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9731]
_cell_length_b [8.0288]
_cell_length_c [11.6586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2CoCl8]
_chemical_formula_sum '[Al8 Co4 Cl32]'
_cell_volume [1305.7241]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0810 0.2423 0.5553 1
Co Co1 4 0.0000 0.0019 0.7500 1
Cl Cl2 8 0.0629 0.2225 0.8817 1
Cl Cl3 8 0.0766 0.2232 0.3677 1
Cl Cl4 8 0.1430 0.0188 0.6378 1
Cl Cl5 8 0.1532 0.4634 0.6017 1
] | 0.319 | 0.07 | 0.1511 | 0.0706 |
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 | 0.016 | 0.1886 | 0.0221 |
MP | Mg7(SiO3)8 | data_[Mg14Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5956]
_cell_length_b [18.3596]
_cell_length_c [5.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg7(SiO3)8]
_chemical_formula_sum '[Mg14 Si16 O48]'
_cell_volume [923.0794]
_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 0.0000 0.0917 0.5000 1
Mg Mg1 4 0.0000 0.1783 0.0000 1
Mg Mg2 4 0.0000 0.2556 0.5000 1
Mg Mg3 2 0.0000 0.0000 0.0000 1
Si Si4 8 0.2018 0.3303 0.2199 1
Si Si5 8 0.2131 0.4160 0.7257 1
O O6 8 0.1129 0.0876 0.2071 1
O O7 8 0.1184 0.2546 0.2321 1
O O8 8 0.1225 0.1750 0.7149 1
O O9 8 0.1500 0.3809 0.4421 1
O O10 8 0.1507 0.3676 0.9345 1
O O11 4 0.0934 0.0000 0.6847 1
O O12 4 0.1578 0.5000 0.7301 1
] | 0.221 | 0.057 | 0.1163 | 0.0602 |
MP | Li2CrP3O10 | data_[Li8Cr4P12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2523]
_cell_length_b [7.1935]
_cell_length_c [9.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CrP3O10]
_chemical_formula_sum '[Li8 Cr4 P12 O40]'
_cell_volume [784.8183]
_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 0.2295 0.4871 0.5409 1
Cr Cr1 4 0.0000 0.3363 0.7500 1
P P2 8 0.1180 0.6848 0.6836 1
P P3 4 0.0000 0.0428 0.2500 1
O O4 8 0.0039 0.1786 0.1222 1
O O5 8 0.0912 0.6250 0.5100 1
O O6 8 0.1068 0.0856 0.8435 1
O O7 8 0.1137 0.4810 0.2834 1
O O8 8 0.2303 0.2126 0.3044 1
] | 2.648 | 0.072 | 0.5189 | 0.0722 |
MP | Zr(PO3)4 | data_[Zr8P32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [20.8708]
_cell_length_b [9.9187]
_cell_length_c [8.6227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Zr(PO3)4]
_chemical_formula_sum '[Zr8 P32 O96]'
_cell_volume [1784.9994]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1163 0.0199 0.9989 1
Zr Zr1 4 0.1331 0.4856 0.4981 1
P P2 4 0.0115 0.5071 0.7713 1
P P3 4 0.0475 0.9935 0.6227 1
P P4 4 0.0929 0.7400 0.7611 1
P P5 4 0.1221 0.3647 0.8843 1
P P6 4 0.1238 0.1421 0.3812 1
P P7 4 0.1646 0.7676 0.2615 1
P P8 4 0.2028 0.5111 0.1194 1
P P9 4 0.2392 0.0123 0.2646 1
O O10 4 0.0154 0.9804 0.0442 1
O O11 4 0.0348 0.6537 0.8330 1
O O12 4 0.0371 0.4881 0.6082 1
O O13 4 0.0469 0.4007 0.8834 1
O O14 4 0.0564 0.8323 0.6354 1
O O15 4 0.0587 0.5032 0.3000 1
O O16 4 0.0617 0.0601 0.7752 1
O O17 4 0.0938 0.1198 0.2255 1
O O18 4 0.1031 0.0256 0.4997 1
O O19 4 0.1136 0.2769 0.4556 1
O O20 4 0.1158 0.8549 0.1843 1
O O21 4 0.1190 0.8271 0.8882 1
O O22 4 0.1293 0.2335 0.9688 1
O O23 4 0.1393 0.6468 0.6838 1
O O24 4 0.1441 0.6828 0.3962 1
O O25 4 0.1478 0.4855 0.9922 1
O O26 4 0.1491 0.3760 0.7245 1
O O27 4 0.1856 0.4432 0.2687 1
O O28 4 0.1916 0.0368 0.7931 1
O O29 4 0.1993 0.1129 0.3754 1
O O30 4 0.1994 0.6729 0.1351 1
O O31 4 0.2119 0.0260 0.1020 1
O O32 4 0.2226 0.8609 0.3240 1
O O33 4 0.2342 0.4814 0.5430 1
] | 4.113 | 0.0 | 0.6246 | 0.0 |
MP | Ti3V2P6WO24 | data_[Ti9V6P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7286]
_cell_length_b [8.7286]
_cell_length_c [21.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3V2P6WO24]
_chemical_formula_sum '[Ti9 V6 P18 W3 O72]'
_cell_volume [1394.8165]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.3551 1
Ti Ti1 3 0.0000 0.0000 0.6455 1
Ti Ti2 3 0.0000 0.0000 0.8558 1
V V3 3 0.0000 0.0000 0.5012 1
V V4 3 0.0000 0.0000 0.9967 1
P P5 9 0.0009 0.2971 0.2511 1
P P6 9 0.0444 0.6720 0.4161 1
W W7 3 0.0000 0.0000 0.1408 1
O O8 9 0.0008 0.2079 0.1901 1
O O9 9 0.0040 0.1935 0.3101 1
O O10 9 0.0053 0.8100 0.8098 1
O O11 9 0.0169 0.1831 0.9238 1
O O12 9 0.0229 0.8379 0.4233 1
O O13 9 0.1543 0.6834 0.3577 1
O O14 9 0.1595 0.6853 0.7385 1
O O15 9 0.1663 0.4875 0.2479 1
] | 0.074 | 0.032 | 0.0511 | 0.0383 |
MP | BaAl2(SiO4)2 | data_[Ba1Al2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.3450]
_cell_length_b [5.3450]
_cell_length_c [7.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaAl2(SiO4)2]
_chemical_formula_sum '[Ba1 Al2 Si2 O8]'
_cell_volume [197.0244]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.2969 1
Si Si2 2 0.3333 0.6667 0.7135 1
O O3 6 0.0112 0.5736 0.7904 1
O O4 2 0.3333 0.6667 0.5126 1
] | 4.912 | 0.005 | 0.6687 | 0.0088 |
MP | La3YSc4O12 | data_[La3Y1Sc4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6705]
_cell_length_b [8.1354]
_cell_length_c [5.8329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La3YSc4O12]
_chemical_formula_sum '[La3 Y1 Sc4 O12]'
_cell_volume [269.0808]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0134 0.5000 0.0474 1
La La1 1 0.4881 0.5000 0.5458 1
La La2 1 0.9881 0.0000 0.9539 1
Y Y3 1 0.5133 0.0000 0.4468 1
Sc Sc4 2 0.0006 0.2469 0.4996 1
Sc Sc5 2 0.4989 0.2475 0.0004 1
O O6 2 0.1988 0.3037 0.7997 1
O O7 2 0.2984 0.3027 0.2977 1
O O8 2 0.6934 0.1870 0.6930 1
O O9 2 0.7955 0.1926 0.2047 1
O O10 1 0.1242 0.0000 0.5353 1
O O11 1 0.3995 0.0000 0.0514 1
O O12 1 0.6024 0.5000 0.9638 1
O O13 1 0.8997 0.5000 0.4654 1
] | 3.951 | 0.015 | 0.6147 | 0.021 |
MP | Cu2HgI4 | data_[Cu4Hg2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.2058]
_cell_length_b [6.2058]
_cell_length_c [12.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cu2HgI4]
_chemical_formula_sum '[Cu4 Hg2 I8]'
_cell_volume [484.6783]
_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
[
Cu Cu0 4 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
I I2 8 0.2327 0.2327 0.8659 1
] | 0.559 | 0.0 | 0.2205 | 0.0 |
MP | LiY2Ga | data_[Li2Y4Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8793]
_cell_length_b [12.1130]
_cell_length_c [17.1776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiY2Ga]
_chemical_formula_sum '[Li2 Y4 Ga2]'
_cell_volume [2471.7602]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.2215 0.5000 0.5000 1
Ga Ga2 2 0.0000 0.5000 0.5000 1
] | 0.439 | 2.423 | 0.1881 | 0.7188 |
MP | BaSrI4 | data_[Ba4Sr4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [8.2280]
_cell_length_b [8.2280]
_cell_length_c [16.4108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [BaSrI4]
_chemical_formula_sum '[Ba4 Sr4 I16]'
_cell_volume [1111.0137]
_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 0.0000 0.5000 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
I I2 16 0.2407 0.2477 0.1307 1
] | 3.333 | 0.023 | 0.5734 | 0.0295 |
MP | PH10C3N2O4F | data_[P4H40C12N8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5978]
_cell_length_b [17.8841]
_cell_length_c [8.7014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH10C3N2O4F]
_chemical_formula_sum '[P4 H40 C12 N8 O16 F4]'
_cell_volume [852.6321]
_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 0.4660 0.0678 0.6881 1
H H1 4 0.0604 0.1395 0.5165 1
H H2 4 0.0739 0.1086 0.1864 1
H H3 4 0.0841 0.5671 0.4917 1
H H4 4 0.2194 0.6810 0.5846 1
H H5 4 0.2197 0.1010 0.0228 1
H H6 4 0.2694 0.5018 0.9134 1
H H7 4 0.2757 0.7089 0.2325 1
H H8 4 0.3142 0.6212 0.1449 1
H H9 4 0.3394 0.2056 0.6889 1
H H10 4 0.4258 0.7038 0.0704 1
C C11 4 0.0449 0.1110 0.0579 1
C C12 4 0.0517 0.2473 0.0425 1
C C13 4 0.2770 0.6805 0.1206 1
N N14 4 0.0438 0.6871 0.0117 1
N N15 4 0.0603 0.6826 0.5016 1
O O16 4 0.2608 0.2432 0.1435 1
O O17 4 0.2729 0.0594 0.5396 1
O O18 4 0.2729 0.5424 0.8299 1
O O19 4 0.4820 0.1436 0.7674 1
F F20 4 0.4018 0.0095 0.8127 1
] | 5.173 | 0.134 | 0.6817 | 0.1159 |
MP | ReH(CO)4 | data_[Re9H9C36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [15.4515]
_cell_length_b [15.4515]
_cell_length_c [7.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [ReH(CO)4]
_chemical_formula_sum '[Re9 H9 C36 O36]'
_cell_volume [1487.3835]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 3 0.0201 0.9186 0.2764 1
Re Re1 3 0.2506 0.5675 0.1413 1
Re Re2 3 0.5965 0.2300 0.3870 1
H H3 3 0.0090 0.0059 0.7950 1
H H4 3 0.3275 0.6690 0.6236 1
H H5 3 0.6567 0.3322 0.8665 1
C C6 3 0.0297 0.8390 0.0781 1
C C7 3 0.0575 0.8461 0.4483 1
C C8 3 0.1537 0.4739 0.9656 1
C C9 3 0.1595 0.6199 0.2091 1
C C10 3 0.1643 0.0167 0.2299 1
C C11 3 0.1733 0.6593 0.7413 1
C C12 3 0.1833 0.0604 0.6606 1
C C13 3 0.1868 0.4712 0.3388 1
C C14 3 0.4889 0.2618 0.4440 1
C C15 3 0.4894 0.3024 0.0094 1
C C16 3 0.5133 0.1321 0.2020 1
C C17 3 0.5392 0.1296 0.5802 1
O O18 3 0.0404 0.7923 0.9627 1
O O19 3 0.0778 0.7983 0.5442 1
O O20 3 0.0903 0.6098 0.6991 1
O O21 3 0.0957 0.4150 0.8638 1
O O22 3 0.1036 0.6453 0.2532 1
O O23 3 0.1457 0.4132 0.4566 1
O O24 3 0.2465 0.0427 0.6908 1
O O25 3 0.2489 0.0690 0.2042 1
O O26 3 0.4043 0.2509 0.9873 1
O O27 3 0.4225 0.2734 0.4820 1
O O28 3 0.4646 0.0727 0.0916 1
O O29 3 0.5027 0.0674 0.6926 1
] | 3.102 | 0.273 | 0.5562 | 0.1953 |
MP | LiNi2(PO4)2 | data_[Li4Ni8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.4375]
_cell_length_b [5.0532]
_cell_length_c [16.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiNi2(PO4)2]
_chemical_formula_sum '[Li4 Ni8 P8 O32]'
_cell_volume [698.4990]
_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 0.0084 0.3296 0.7481 1
Li Li1 2 0.6115 0.1671 0.0056 1
Ni Ni2 2 0.3645 0.3313 0.8754 1
Ni Ni3 2 0.4711 0.1909 0.6359 1
Ni Ni4 2 0.8753 0.3078 0.3816 1
Ni Ni5 2 0.9733 0.1764 0.1266 1
P P6 2 0.1806 0.1802 0.3118 1
P P7 2 0.2934 0.3062 0.0670 1
P P8 2 0.6859 0.1932 0.8177 1
P P9 2 0.7895 0.3180 0.5673 1
O O10 2 0.0723 0.2942 0.2348 1
O O11 2 0.0916 0.2501 0.3859 1
O O12 2 0.1167 0.2248 0.0486 1
O O13 2 0.1935 0.1245 0.8030 1
O O14 2 0.2976 0.3980 0.5968 1
O O15 2 0.3464 0.3101 0.3315 1
O O16 2 0.3810 0.2712 0.9931 1
O O17 2 0.3906 0.1473 0.1400 1
O O18 2 0.5781 0.2797 0.7382 1
O O19 2 0.5975 0.2450 0.8904 1
O O20 2 0.6200 0.1833 0.5626 1
O O21 2 0.7324 0.1031 0.3108 1
O O22 2 0.7747 0.3795 0.0764 1
O O23 2 0.8460 0.2361 0.4872 1
O O24 2 0.8466 0.3561 0.8300 1
O O25 2 0.9076 0.1970 0.6399 1
] | 0.884 | 0.096 | 0.293 | 0.09 |
MP | BaTb2ZnO5 | data_[Ba4Tb8Zn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4944]
_cell_length_b [5.7811]
_cell_length_c [7.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTb2ZnO5]
_chemical_formula_sum '[Ba4 Tb8 Zn4 O20]'
_cell_volume [518.5397]
_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 0.1012 0.7500 0.0771 1
Tb Tb1 4 0.0745 0.2500 0.3995 1
Tb Tb2 4 0.2080 0.7500 0.6183 1
Zn Zn3 4 0.1499 0.2500 0.8085 1
O O4 8 0.0661 0.0023 0.6637 1
O O5 8 0.2246 0.5010 0.3572 1
O O6 4 0.1000 0.2500 0.0738 1
] | 3.051 | 0.013 | 0.5522 | 0.0188 |
MP | Be2P2O7 | data_[Be16P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.6124]
_cell_length_b [13.2293]
_cell_length_c [15.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Be2P2O7]
_chemical_formula_sum '[Be16 P16 O56]'
_cell_volume [973.8024]
_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
[
Be Be0 8 0.1546 0.0335 0.5727 1
Be Be1 8 0.2451 0.1963 0.1763 1
P P2 8 0.4437 0.6440 0.0170 1
P P3 4 0.0320 0.5001 0.7500 1
P P4 4 0.2207 0.7074 0.7500 1
O O5 8 0.0549 0.7380 0.6711 1
O O6 8 0.1318 0.0128 0.6690 1
O O7 8 0.1956 0.5650 0.0133 1
O O8 8 0.3452 0.1281 0.5552 1
O O9 8 0.4064 0.1473 0.1010 1
O O10 4 0.1833 0.1043 0.2500 1
O O11 4 0.2792 0.5867 0.7500 1
O O12 4 0.2852 0.7500 0.0000 1
O O13 4 0.4611 0.2460 0.7500 1
] | 5.936 | 0.019 | 0.7164 | 0.0254 |
MP | Rb2NbAgSe4 | data_[Rb16Nb8Ag8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1555]
_cell_length_b [14.3671]
_cell_length_c [24.9354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2NbAgSe4]
_chemical_formula_sum '[Rb16 Nb8 Ag8 Se32]'
_cell_volume [2205.2177]
_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 16 0.0000 0.0000 0.3195 1
Nb Nb1 8 0.0000 0.0000 0.5000 1
Ag Ag2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0307 0.1489 0.8072 1
] | 1.758 | 0.0 | 0.4271 | 0.0 |
MP | Rh8C20O19 | data_[Rh16C40O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2600]
_cell_length_b [10.5660]
_cell_length_c [17.9253]
_cell_angle_alpha [104.0990]
_cell_angle_beta [92.3990]
_cell_angle_gamma [110.8592]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rh8C20O19]
_chemical_formula_sum '[Rh16 C40 O38]'
_cell_volume [1573.4347]
_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
[
Rh Rh0 2 0.0652 0.4536 0.2457 1
Rh Rh1 2 0.2114 0.6528 0.3937 1
Rh Rh2 2 0.2548 0.7207 0.2480 1
Rh Rh3 2 0.2715 0.3445 0.1663 1
Rh Rh4 2 0.3085 0.4245 0.3341 1
Rh Rh5 2 0.4466 0.8691 0.1572 1
Rh Rh6 2 0.4835 0.6141 0.1741 1
Rh Rh7 2 0.4962 0.2994 0.6613 1
C C8 2 0.0240 0.2571 0.1816 1
C C9 2 0.0505 0.7264 0.4153 1
C C10 2 0.0550 0.5860 0.1751 1
C C11 2 0.0770 0.4462 0.3827 1
C C12 2 0.1493 0.5902 0.7473 1
C C13 2 0.1929 0.8714 0.2384 1
C C14 2 0.2245 0.1680 0.0894 1
C C15 2 0.2727 0.2944 0.3953 1
C C16 2 0.2850 0.7519 0.0695 1
C C17 2 0.3141 0.7060 0.4982 1
C C18 2 0.3179 0.5455 0.2495 1
C C19 2 0.3370 0.3024 0.7383 1
C C20 2 0.3379 0.1412 0.5890 1
C C21 2 0.3571 0.8457 0.3669 1
C C22 2 0.3585 0.2815 0.2514 1
C C23 2 0.3732 0.2981 0.8896 1
C C24 2 0.4024 0.0138 0.7516 1
C C25 2 0.4640 0.9910 0.8938 1
C C26 2 0.4650 0.4503 0.6154 1
C C27 2 0.4755 0.4243 0.1124 1
O O28 2 0.0159 0.6305 0.5894 1
O O29 2 0.0368 0.4235 0.8752 1
O O30 2 0.0412 0.2258 0.5675 1
O O31 2 0.0725 0.8572 0.8404 1
O O32 2 0.1347 0.9508 0.2350 1
O O33 2 0.1900 0.6880 0.0167 1
O O34 2 0.1962 0.0600 0.0450 1
O O35 2 0.2015 0.2773 0.7343 1
O O36 2 0.2435 0.0403 0.5487 1
O O37 2 0.2487 0.2090 0.4280 1
O O38 2 0.2755 0.2569 0.9261 1
O O39 2 0.2798 0.6129 0.7431 1
O O40 2 0.3078 0.9380 0.7003 1
O O41 2 0.3658 0.4599 0.5765 1
O O42 2 0.3741 0.7372 0.5611 1
O O43 2 0.3983 0.9669 0.3997 1
O O44 2 0.4067 0.9014 0.9223 1
O O45 2 0.4167 0.1982 0.2493 1
O O46 2 0.4541 0.6266 0.9302 1
] | 1.406 | 0.244 | 0.3804 | 0.1802 |
MP | Li2Mn2(SO4)3 | data_[Li16Mn16S24O96]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.8188]
_cell_length_b [8.9216]
_cell_length_c [24.4953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li2Mn2(SO4)3]
_chemical_formula_sum '[Li16 Mn16 S24 O96]'
_cell_volume [1927.2413]
_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 0.0375 0.6227 0.2911 1
Li Li1 8 0.1438 0.5686 0.5093 1
Mn Mn2 8 0.0008 0.0971 0.5658 1
Mn Mn3 8 0.0014 0.7053 0.6780 1
S S4 8 0.1445 0.5529 0.7988 1
S S5 8 0.1490 0.2468 0.9482 1
S S6 8 0.1939 0.0928 0.1159 1
O O7 8 0.0655 0.1115 0.9655 1
O O8 8 0.0810 0.0915 0.2780 1
O O9 8 0.0844 0.1135 0.4755 1
O O10 8 0.0895 0.5845 0.8542 1
O O11 8 0.0940 0.1895 0.0831 1
O O12 8 0.0943 0.6782 0.7622 1
O O13 8 0.0982 0.0114 0.1569 1
O O14 8 0.1413 0.2317 0.3887 1
O O15 8 0.1866 0.0435 0.7976 1
O O16 8 0.1894 0.6783 0.1453 1
O O17 8 0.1899 0.7366 0.9669 1
O O18 8 0.2336 0.0176 0.5778 1
] | 4.424 | 0.008 | 0.6426 | 0.0128 |
MP | NaCaGaSi2O7 | data_[Na4Ca4Ga4Si8O28]
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
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2282]
_cell_length_b [9.4685]
_cell_length_c [10.5549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaCaGaSi2O7]
_chemical_formula_sum '[Na4 Ca4 Ga4 Si8 O28]'
_cell_volume [722.3792]
_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 0.1427 0.0134 0.8188 1
Ca Ca1 4 0.2210 0.3885 0.2699 1
Ga Ga2 4 0.1489 0.1409 0.5212 1
Si Si3 4 0.0188 0.1357 0.1091 1
Si Si4 4 0.0762 0.3390 0.8980 1
O O5 4 0.0053 0.5012 0.8774 1
O O6 4 0.0273 0.7198 0.6824 1
O O7 4 0.0413 0.0352 0.3357 1
O O8 4 0.0787 0.9941 0.0385 1
O O9 4 0.0836 0.2907 0.0512 1
O O10 4 0.1151 0.1531 0.2546 1
O O11 4 0.2028 0.6402 0.3557 1
] | 2.823 | 0.637 | 0.5339 | 0.3457 |
MP | Li3Fe(PO4)2 | data_[Li6Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2271]
_cell_length_b [5.4564]
_cell_length_c [6.2735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe(PO4)2]
_chemical_formula_sum '[Li6 Fe2 P4 O16]'
_cell_volume [281.6054]
_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 0.1735 0.0000 0.7286 1
Li Li1 2 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
P P3 4 0.1501 0.0000 0.2378 1
O O4 8 0.0333 0.2294 0.2311 1
O O5 4 0.2414 0.5000 0.9647 1
O O6 4 0.2460 0.5000 0.5618 1
] | 1.953 | 0.034 | 0.4499 | 0.0402 |
MP | CuH18C4N10(ClO)2 | data_[Cu2H36C8N20Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9100]
_cell_length_b [9.8329]
_cell_length_c [12.5856]
_cell_angle_alpha [105.8282]
_cell_angle_beta [104.7755]
_cell_angle_gamma [101.6985]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH18C4N10(ClO)2]
_chemical_formula_sum '[Cu2 H36 C8 N20 Cl4 O4]'
_cell_volume [760.6579]
_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
[
Cu Cu0 2 0.2954 0.0527 0.0600 1
H H1 2 0.0133 0.8796 0.6809 1
H H2 2 0.0233 0.3444 0.3347 1
H H3 2 0.0405 0.0977 0.6630 1
H H4 2 0.0590 0.4566 0.8802 1
H H5 2 0.0646 0.5977 0.7814 1
H H6 2 0.1029 0.6806 0.4278 1
H H7 2 0.1165 0.2554 0.7846 1
H H8 2 0.2202 0.4619 0.8115 1
H H9 2 0.2339 0.7689 0.9607 1
H H10 2 0.2360 0.2504 0.9626 1
H H11 2 0.2481 0.6424 0.3497 1
H H12 2 0.3392 0.9844 0.5571 1
H H13 2 0.3570 0.3365 0.1578 1
H H14 2 0.3613 0.5468 0.5483 1
H H15 2 0.3746 0.8575 0.1569 1
H H16 2 0.4127 0.7723 0.5625 1
H H17 2 0.4825 0.1471 0.6705 1
H H18 2 0.4825 0.4919 0.6645 1
C C19 2 0.1219 0.8206 0.8248 1
C C20 2 0.1252 0.0716 0.8253 1
C C21 2 0.4746 0.2859 0.2941 1
C C22 2 0.4768 0.0355 0.2938 1
N N23 2 0.0674 0.1436 0.7504 1
N N24 2 0.0717 0.6814 0.7485 1
N N25 2 0.0781 0.9213 0.7722 1
N N26 2 0.2094 0.8577 0.9380 1
N N27 2 0.2124 0.1386 0.9386 1
N N28 2 0.3739 0.2467 0.1816 1
N N29 2 0.3868 0.9681 0.1806 1
N N30 2 0.4522 0.5728 0.6327 1
N N31 2 0.4625 0.0375 0.6324 1
N N32 2 0.4888 0.8160 0.6526 1
Cl Cl33 2 0.0982 0.2114 0.5026 1
Cl Cl34 2 0.2991 0.6016 0.1897 1
O O35 2 0.2103 0.4834 0.8898 1
O O36 2 0.2267 0.6446 0.4255 1
] | 0.994 | 0.057 | 0.3138 | 0.0602 |
MP | SrYCoO4 | data_[Sr4Y4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4230]
_cell_length_b [6.7095]
_cell_length_c [10.1696]
_cell_angle_alpha [103.3894]
_cell_angle_beta [90.5961]
_cell_angle_gamma [90.2580]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrYCoO4]
_chemical_formula_sum '[Sr4 Y4 Co4 O16]'
_cell_volume [359.9433]
_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 1 0.5029 0.7819 0.0712 1
Sr Sr1 1 0.5065 0.2809 0.5719 1
Sr Sr2 1 0.9933 0.5300 0.8232 1
Sr Sr3 1 0.9978 0.0384 0.3233 1
Y Y4 1 0.0226 0.9417 0.6634 1
Y Y5 1 0.0227 0.4507 0.1727 1
Y Y6 1 0.4758 0.2187 0.9452 1
Y Y7 1 0.4774 0.7217 0.4389 1
Co Co8 1 0.4993 0.7479 0.7494 1
Co Co9 1 0.5044 0.2484 0.2530 1
Co Co10 1 0.9976 0.0018 0.9992 1
Co Co11 1 0.9992 0.4964 0.4992 1
O O12 1 0.0414 0.2676 0.9460 1
O O13 1 0.0613 0.7741 0.4357 1
O O14 1 0.2386 0.8987 0.8694 1
O O15 1 0.2454 0.3906 0.3744 1
O O16 1 0.2497 0.6067 0.6314 1
O O17 1 0.2581 0.1147 0.1321 1
O O18 1 0.4512 0.9692 0.6408 1
O O19 1 0.4532 0.4747 0.1514 1
O O20 1 0.5144 0.4782 0.8439 1
O O21 1 0.5257 0.9878 0.3384 1
O O22 1 0.7362 0.9126 0.8594 1
O O23 1 0.7539 0.4259 0.3573 1
O O24 1 0.7563 0.6409 0.6138 1
O O25 1 0.7565 0.1434 0.1164 1
O O26 1 0.9755 0.2236 0.5933 1
O O27 1 0.9831 0.7327 0.0857 1
] | 0.243 | 0.08 | 0.1246 | 0.0783 |
MP | NaMn3O4 | data_[Na2Mn6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4410]
_cell_length_b [8.7550]
_cell_length_c [3.2027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaMn3O4]
_chemical_formula_sum '[Na2 Mn6 O8]'
_cell_volume [180.2297]
_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
Mn Mn1 4 0.2500 0.2500 0.5000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
O O3 4 0.0000 0.2708 0.0000 1
O O4 4 0.2242 0.5000 0.4485 1
] | 0.045 | 0.046 | 0.0347 | 0.0509 |
MP | LaAs2 | data_[La4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2386]
_cell_length_b [6.9883]
_cell_length_c [10.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaAs2]
_chemical_formula_sum '[La4 As8]'
_cell_volume [305.5428]
_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
[
La La0 4 0.0886 0.1853 0.3611 1
As As1 4 0.2774 0.6230 0.4497 1
As As2 4 0.4631 0.1474 0.6710 1
] | 0.184 | 0.0 | 0.1018 | 0.0 |
MP | Ba(ClO3)2 | data_[Ba8Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.0132]
_cell_length_b [13.5226]
_cell_length_c [7.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ba(ClO3)2]
_chemical_formula_sum '[Ba8 Cl16 O48]'
_cell_volume [1285.3185]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.2477 1
Cl Cl1 16 0.0512 0.2704 0.0615 1
O O2 16 0.0188 0.1402 0.5180 1
O O3 16 0.0340 0.3065 0.6175 1
O O4 16 0.1193 0.2957 0.2123 1
] | 5.283 | 0.015 | 0.6869 | 0.021 |
MP | Rb8SnO6 | data_[Rb16Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [7.5494]
_cell_length_b [7.5494]
_cell_length_c [15.7297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Rb8SnO6]
_chemical_formula_sum '[Rb16 Sn2 O12]'
_cell_volume [776.3799]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.2826 0.2724 1
Rb Rb1 6 0.0000 0.3955 0.6204 1
Rb Rb2 4 0.3333 0.6667 0.4168 1
Sn Sn3 2 0.0000 0.0000 0.4935 1
O O4 6 0.0000 0.2528 0.4528 1
O O5 4 0.3333 0.6667 0.2292 1
O O6 2 0.0000 0.0000 0.1234 1
] | 1.081 | 0.015 | 0.3292 | 0.021 |
MP | K3Ga2(PO4)3 | data_[K12Ga8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.8790]
_cell_length_b [17.2477]
_cell_length_c [8.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K3Ga2(PO4)3]
_chemical_formula_sum '[K12 Ga8 P12 O48]'
_cell_volume [1309.7908]
_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 0.0091 0.9008 0.1233 1
K K1 4 0.0452 0.1448 0.0957 1
K K2 4 0.1731 0.5095 0.4030 1
Ga Ga3 4 0.1334 0.6686 0.9390 1
Ga Ga4 4 0.1533 0.3402 0.9271 1
P P5 4 0.1523 0.7134 0.2877 1
P P6 4 0.2011 0.3135 0.2961 1
P P7 4 0.2371 0.0027 0.3658 1
O O8 4 0.0301 0.7097 0.4202 1
O O9 4 0.0329 0.3403 0.3105 1
O O10 4 0.0646 0.7044 0.1293 1
O O11 4 0.0935 0.9662 0.4292 1
O O12 4 0.1237 0.4439 0.8916 1
O O13 4 0.1895 0.8676 0.8751 1
O O14 4 0.2096 0.2273 0.3562 1
O O15 4 0.2101 0.7995 0.2859 1
O O16 4 0.2190 0.5735 0.9766 1
O O17 4 0.2245 0.1544 0.8135 1
O O18 4 0.2317 0.0275 0.1953 1
O O19 4 0.2344 0.3087 0.1163 1
] | 3.768 | 0.0 | 0.6031 | 0.0 |
MP | NbOF3 | data_[Nb4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5152]
_cell_length_b [5.5861]
_cell_length_c [9.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NbOF3]
_chemical_formula_sum '[Nb4 O4 F12]'
_cell_volume [296.7327]
_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 0.1254 0.9197 0.3610 1
O O1 4 0.0528 0.6035 0.2583 1
F F2 4 0.0722 0.0511 0.7695 1
F F3 4 0.1373 0.3041 0.0062 1
F F4 4 0.1996 0.1668 0.4899 1
] | 3.701 | 0.0 | 0.5987 | 0.0 |
MP | K2CeCl5 | data_[K8Ce4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1680]
_cell_length_b [8.8495]
_cell_length_c [8.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2CeCl5]
_chemical_formula_sum '[K8 Ce4 Cl20]'
_cell_volume [952.6114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1737 0.0002 0.5319 1
Ce Ce1 4 0.0039 0.2500 0.0743 1
Cl Cl2 8 0.0847 0.5400 0.1558 1
Cl Cl3 4 0.0106 0.2500 0.4203 1
Cl Cl4 4 0.1699 0.2500 0.8595 1
Cl Cl5 4 0.2019 0.7500 0.8249 1
] | 0.31 | 0.0 | 0.1481 | 0.0 |
MP | LiTi(PO3)5 | data_[Li4Ti4P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9258]
_cell_length_b [13.7464]
_cell_length_c [10.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTi(PO3)5]
_chemical_formula_sum '[Li4 Ti4 P20 O60]'
_cell_volume [1252.4111]
_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 0.0704 0.6267 0.7670 1
Ti Ti1 2 0.5000 0.0000 0.0000 1
Ti Ti2 2 0.5000 0.0000 0.5000 1
P P3 4 0.0167 0.7492 0.5219 1
P P4 4 0.1779 0.0866 0.5684 1
P P5 4 0.1834 0.0752 0.0839 1
P P6 4 0.4733 0.1435 0.7431 1
P P7 4 0.4759 0.1413 0.2464 1
O O8 4 0.0629 0.7308 0.8952 1
O O9 4 0.0667 0.0406 0.6365 1
O O10 4 0.0919 0.0121 0.1528 1
O O11 4 0.1028 0.1554 0.9889 1
O O12 4 0.1145 0.1660 0.4608 1
O O13 4 0.1229 0.7318 0.6474 1
O O14 4 0.2879 0.0229 0.5063 1
O O15 4 0.2917 0.0252 0.0044 1
O O16 4 0.2983 0.1493 0.6818 1
O O17 4 0.2992 0.1433 0.1914 1
O O18 4 0.4429 0.5763 0.3363 1
O O19 4 0.4436 0.5784 0.8391 1
O O20 4 0.4675 0.7489 0.2741 1
O O21 4 0.4962 0.6198 0.1082 1
O O22 4 0.4984 0.6198 0.6127 1
] | 1.47 | 0.031 | 0.3895 | 0.0374 |
MP | UMnO4 | data_[U4Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.7434]
_cell_length_b [7.0055]
_cell_length_c [6.8555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [UMnO4]
_chemical_formula_sum '[U4 Mn4 O16]'
_cell_volume [323.8595]
_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 0.0000 0.2500 0.9826 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0138 0.1868 1
O O3 8 0.2066 0.2500 0.5194 1
] | 0.71 | 0.428 | 0.2565 | 0.2667 |
MP | Ag6Sn3(S5N)2 | data_[Ag24Sn12S40N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [22.7306]
_cell_length_b [6.6158]
_cell_length_c [13.9122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ag6Sn3(S5N)2]
_chemical_formula_sum '[Ag24 Sn12 S40 N8]'
_cell_volume [2092.1270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0316 0.0858 0.0915 1
Ag Ag1 8 0.0827 0.0207 0.7982 1
Ag Ag2 8 0.1094 0.4552 0.5172 1
Sn Sn3 8 0.1967 0.0583 0.0519 1
Sn Sn4 4 0.0000 0.4730 0.7500 1
S S5 8 0.0528 0.3110 0.3643 1
S S6 8 0.0681 0.2533 0.6606 1
S S7 8 0.1090 0.1794 0.9680 1
S S8 8 0.2108 0.2858 0.4845 1
S S9 8 0.2208 0.1230 0.2449 1
N N10 8 0.2215 0.4796 0.7621 1
] | 0.027 | 0.435 | 0.0232 | 0.2696 |
MP | P2S7 | data_[P8S28]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7175]
_cell_length_b [11.4694]
_cell_length_c [13.0929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2S7]
_chemical_formula_sum '[P8 S28]'
_cell_volume [1006.2568]
_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 0.0144 0.1862 0.5992 1
P P1 4 0.3338 0.7059 0.3205 1
S S2 4 0.0321 0.6508 0.3257 1
S S3 4 0.0690 0.2230 0.4445 1
S S4 4 0.1529 0.6633 0.6072 1
S S5 4 0.2228 0.0797 0.6494 1
S S6 4 0.2851 0.6296 0.8933 1
S S7 4 0.3910 0.7386 0.1653 1
S S8 4 0.4598 0.1021 0.1235 1
] | 2.143 | 0.0 | 0.4705 | 0.0 |
MP | UP2H6O7 | data_[U4P8H24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7743]
_cell_length_b [9.3934]
_cell_length_c [13.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UP2H6O7]
_chemical_formula_sum '[U4 P8 H24 O28]'
_cell_volume [813.8510]
_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 0.2753 0.2342 0.5562 1
P P1 4 0.0264 0.0143 0.1591 1
P P2 4 0.3957 0.6433 0.0478 1
H H3 4 0.0027 0.0605 0.2518 1
H H4 4 0.1922 0.5839 0.7123 1
H H5 4 0.2376 0.6437 0.9240 1
H H6 4 0.3178 0.1656 0.7977 1
H H7 4 0.3212 0.7248 0.1048 1
H H8 4 0.3453 0.0116 0.7571 1
O O9 4 0.0383 0.1485 0.4426 1
O O10 4 0.0873 0.1432 0.1156 1
O O11 4 0.1709 0.0615 0.9363 1
O O12 4 0.2806 0.1055 0.7274 1
O O13 4 0.4138 0.2208 0.4316 1
O O14 4 0.4354 0.0097 0.5954 1
O O15 4 0.4862 0.6777 0.3296 1
] | 2.478 | 0.088 | 0.5035 | 0.0842 |
MP | Ba3YF9 | data_[Ba12Y4F36]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3179]
_cell_length_b [6.0887]
_cell_length_c [15.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3YF9]
_chemical_formula_sum '[Ba12 Y4 F36]'
_cell_volume [993.4249]
_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 0.0539 0.7500 0.0911 1
Ba Ba1 4 0.1664 0.7500 0.5272 1
Ba Ba2 4 0.2416 0.2500 0.3285 1
Y Y3 4 0.0382 0.2500 0.6830 1
F F4 8 0.0452 0.0039 0.4037 1
F F5 8 0.0713 0.0081 0.7803 1
F F6 8 0.1454 0.0026 0.9629 1
F F7 4 0.1579 0.7500 0.2628 1
F F8 4 0.1890 0.2500 0.5877 1
F F9 4 0.2107 0.2500 0.1634 1
] | 6.387 | 0.073 | 0.7349 | 0.0729 |
MP | LiVF6 | data_[Li4V4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7372]
_cell_length_b [7.7372]
_cell_length_c [7.7372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li4 V4 F24]'
_cell_volume [463.1904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
F F2 24 0.0000 0.0000 0.2656 1
] | 3.076 | 0.002 | 0.5542 | 0.0042 |
MP | FeH18C3(N3F2)3 | data_[Fe8H144C24N72F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [14.3358]
_cell_length_b [14.3358]
_cell_length_c [14.3358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeH18C3(N3F2)3]
_chemical_formula_sum '[Fe8 H144 C24 N72 F48]'
_cell_volume [2946.2440]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0031 0.7443 0.8874 1
H H3 24 0.0054 0.1462 0.1661 1
H H4 24 0.0101 0.1072 0.6900 1
H H5 24 0.0155 0.1064 0.8118 1
H H6 24 0.0252 0.1472 0.3380 1
H H7 24 0.0303 0.2430 0.8922 1
C C8 24 0.0176 0.2367 0.7518 1
N N9 24 0.0092 0.2174 0.1710 1
N N10 24 0.0157 0.1433 0.7510 1
N N11 24 0.0294 0.2184 0.3325 1
F F12 24 0.0202 0.1335 0.5271 1
F F13 24 0.0251 0.5268 0.3674 1
] | 3.048 | 0.014 | 0.552 | 0.0199 |
MP | Li7BiO6 | data_[Li7Bi1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5297]
_cell_length_b [5.5837]
_cell_length_c [6.0474]
_cell_angle_alpha [63.5585]
_cell_angle_beta [64.5460]
_cell_angle_gamma [60.9357]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7BiO6]
_chemical_formula_sum '[Li7 Bi1 O6]'
_cell_volume [140.5947]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1099 0.7425 0.6170 1
Li Li1 1 0.3575 0.3354 0.9894 1
Li Li2 1 0.4714 0.1512 0.6137 1
Li Li3 1 0.5053 0.8951 0.3713 1
Li Li4 1 0.6267 0.6343 0.0524 1
Li Li5 1 0.8029 0.4913 0.6214 1
Li Li6 1 0.9116 0.2329 0.3539 1
Bi Bi7 1 0.0085 0.9789 0.0060 1
O O8 1 0.0913 0.3725 0.7862 1
O O9 1 0.2434 0.9173 0.2414 1
O O10 1 0.3978 0.7550 0.7575 1
O O11 1 0.6219 0.2224 0.2357 1
O O12 1 0.7811 0.0974 0.7336 1
O O13 1 0.8807 0.6188 0.2425 1
] | 1.927 | 0.0 | 0.447 | 0.0 |
MP | CaZrTi2O7 | data_[Ca4Zr4Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2857]
_cell_length_b [7.3152]
_cell_length_c [11.4775]
_cell_angle_alpha [80.9773]
_cell_angle_beta [80.8489]
_cell_angle_gamma [60.6079]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaZrTi2O7]
_chemical_formula_sum '[Ca4 Zr4 Ti8 O28]'
_cell_volume [523.9731]
_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 2 0.2476 0.4997 0.0005 1
Ca Ca1 2 0.4999 0.2464 0.5109 1
Zr Zr2 2 0.0035 0.2430 0.5270 1
Zr Zr3 2 0.2443 0.0009 0.0253 1
Ti Ti4 2 0.1254 0.8725 0.7483 1
Ti Ti5 2 0.1371 0.3726 0.7526 1
Ti Ti6 2 0.3778 0.1150 0.2542 1
Ti Ti7 2 0.4147 0.5174 0.2461 1
O O8 2 0.0608 0.1628 0.7091 1
O O9 2 0.1178 0.4641 0.5835 1
O O10 2 0.1206 0.8755 0.5798 1
O O11 2 0.1208 0.2957 0.9258 1
O O12 2 0.1216 0.8813 0.9176 1
O O13 2 0.1631 0.0677 0.2091 1
O O14 2 0.1985 0.4451 0.2225 1
O O15 2 0.2524 0.5563 0.7774 1
O O16 2 0.2916 0.1219 0.4289 1
O O17 2 0.3372 0.6041 0.3951 1
O O18 2 0.3917 0.6690 0.0984 1
O O19 2 0.4207 0.1643 0.7183 1
O O20 2 0.4323 0.7803 0.7167 1
O O21 2 0.4590 0.1194 0.0826 1
] | 2.933 | 0.0 | 0.5429 | 0.0 |
MP | Fe4OF7 | data_[Fe8O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8045]
_cell_length_b [4.8094]
_cell_length_c [10.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Fe4OF7]
_chemical_formula_sum '[Fe8 O2 F14]'
_cell_volume [300.0858]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0065 0.5112 0.7534 1
Fe Fe1 2 0.2433 0.9925 0.9894 1
Fe Fe2 2 0.2486 0.5050 0.4970 1
Fe Fe3 2 0.4790 0.9821 0.7567 1
O O4 2 0.2370 0.8060 0.8167 1
F F5 2 0.0202 0.3003 0.9253 1
F F6 2 0.0358 0.1899 0.4306 1
F F7 2 0.2412 0.6963 0.3182 1
F F8 2 0.2771 0.2108 0.1722 1
F F9 2 0.2815 0.2928 0.6715 1
F F10 2 0.4708 0.7078 0.0844 1
F F11 2 0.4720 0.8054 0.5821 1
] | 1.855 | 0.059 | 0.4387 | 0.0618 |
MP | CoBH18N6(ClF2)2 | data_[Co4B4H72N24Cl8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7298]
_cell_length_b [7.5765]
_cell_length_c [12.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoBH18N6(ClF2)2]
_chemical_formula_sum '[Co4 B4 H72 N24 Cl8 F16]'
_cell_volume [1213.3350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5000 1
Co Co1 2 0.5000 0.0000 0.0000 1
B B2 4 0.2976 0.0440 0.2706 1
H H3 4 0.0384 0.6958 0.5928 1
H H4 4 0.0480 0.2147 0.1130 1
H H5 4 0.0489 0.5058 0.8195 1
H H6 4 0.1142 0.6577 0.1778 1
H H7 4 0.1215 0.1252 0.6875 1
H H8 4 0.1277 0.1278 0.4134 1
H H9 4 0.1436 0.7293 0.0688 1
H H10 4 0.1469 0.5849 0.9286 1
H H11 4 0.1497 0.2150 0.5812 1
H H12 4 0.3015 0.0007 0.9324 1
H H13 4 0.3398 0.6144 0.3423 1
H H14 4 0.3436 0.7014 0.4670 1
H H15 4 0.3958 0.1908 0.0908 1
H H16 4 0.4054 0.2069 0.4789 1
H H17 4 0.4314 0.0710 0.7855 1
H H18 4 0.4411 0.5852 0.6659 1
H H19 4 0.4925 0.2480 0.8590 1
H H20 4 0.4967 0.7031 0.9007 1
N N21 4 0.0822 0.6931 0.0933 1
N N22 4 0.0892 0.1746 0.6059 1
N N23 4 0.0901 0.0091 0.4059 1
N N24 4 0.3567 0.5876 0.4283 1
N N25 4 0.4462 0.2166 0.0476 1
N N26 4 0.4938 0.1126 0.8543 1
Cl Cl27 4 0.0832 0.5016 0.3663 1
Cl Cl28 4 0.3274 0.5759 0.1226 1
F F29 4 0.2285 0.5894 0.7746 1
F F30 4 0.2744 0.2031 0.3174 1
F F31 4 0.2945 0.0739 0.1559 1
F F32 4 0.4016 0.5059 0.8373 1
] | 3.119 | 0.023 | 0.5575 | 0.0295 |
MP | UMnS2O15 | data_[U2Mn2S4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3097]
_cell_length_b [11.5241]
_cell_length_c [8.5703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [UMnS2O15]
_chemical_formula_sum '[U2 Mn2 S4 O30]'
_cell_volume [623.1552]
_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
[
U U0 2 0.0030 0.7352 0.3823 1
Mn Mn1 2 0.4946 0.8832 0.8359 1
S S2 2 0.0040 0.4206 0.2454 1
S S3 2 0.0260 0.5419 0.7376 1
O O4 2 0.0338 0.8668 0.6008 1
O O5 2 0.0407 0.5472 0.2682 1
O O6 2 0.0934 0.2306 0.8783 1
O O7 2 0.1008 0.5862 0.8908 1
O O8 2 0.1028 0.4204 0.7133 1
O O9 2 0.1056 0.6122 0.6059 1
O O10 2 0.1779 0.9011 0.8642 1
O O11 2 0.1860 0.3657 0.1643 1
O O12 2 0.2074 0.0485 0.2463 1
O O13 2 0.2680 0.2062 0.5715 1
O O14 2 0.2723 0.7687 0.3338 1
O O15 2 0.4701 0.7491 0.7992 1
O O16 2 0.4840 0.4343 0.9806 1
O O17 2 0.4846 0.5765 0.1323 1
O O18 2 0.4966 0.9713 0.6749 1
] | 0.35 | 0.389 | 0.1612 | 0.25 |
MP | La4FeSe6O | data_[La16Fe4Se24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.9650]
_cell_length_b [9.8332]
_cell_length_c [7.1174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [La4FeSe6O]
_chemical_formula_sum '[La16 Fe4 Se24 O4]'
_cell_volume [1187.3053]
_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
[
La La0 8 0.0978 0.2978 0.1592 1
La La1 4 0.1654 0.5000 0.7071 1
La La2 4 0.1969 0.0000 0.6585 1
Fe Fe3 4 0.0004 0.0000 0.4992 1
Se Se4 8 0.2330 0.2934 0.4459 1
Se Se5 6 0.0597 0.1884 0.7610 1
Se Se6 4 0.0281 0.5000 0.4446 1
Se Se7 4 0.1222 0.0000 0.2602 1
Se Se8 2 0.4366 0.3156 0.2689 1
O O9 4 0.1650 0.5000 0.0431 1
] | 1.621 | 0.029 | 0.4098 | 0.0354 |
MP | ThSe2O7 | data_[Th4Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1416]
_cell_length_b [9.6674]
_cell_length_c [9.1659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThSe2O7]
_chemical_formula_sum '[Th4 Se8 O28]'
_cell_volume [615.9115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.2078 0.0396 0.3658 1
Se Se1 4 0.1209 0.6821 0.5175 1
Se Se2 4 0.3278 0.0959 0.7486 1
O O3 4 0.0464 0.5856 0.3651 1
O O4 4 0.0599 0.2352 0.9076 1
O O5 4 0.1040 0.0596 0.6250 1
O O6 4 0.2542 0.6898 0.9750 1
O O7 4 0.2691 0.5874 0.6483 1
O O8 4 0.3369 0.2268 0.2571 1
O O9 4 0.4494 0.0608 0.6072 1
] | 3.778 | 0.0 | 0.6038 | 0.0 |
MP | Li2Se2O7 | data_[Li8Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1496]
_cell_length_b [8.6715]
_cell_length_c [5.2159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Se2O7]
_chemical_formula_sum '[Li8 Se8 O28]'
_cell_volume [639.9858]
_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 0.1016 0.5669 0.5912 1
Se Se1 4 0.0030 0.2500 0.8900 1
Se Se2 4 0.2186 0.2500 0.7626 1
O O3 8 0.0080 0.5904 0.2807 1
O O4 8 0.2048 0.0902 0.6008 1
O O5 4 0.0582 0.7500 0.8414 1
O O6 4 0.1229 0.2500 0.0093 1
O O7 4 0.1877 0.7500 0.4511 1
] | 2.944 | 0.0 | 0.5438 | 0.0 |
MP | Al3P8NO36 | data_[Al12P32N4O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2987]
_cell_length_b [9.7583]
_cell_length_c [17.6713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al3P8NO36]
_chemical_formula_sum '[Al12 P32 N4 O144]'
_cell_volume [2981.9850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2130 0.0201 0.2338 1
Al Al1 4 0.0000 0.3270 0.7500 1
P P2 8 0.0603 0.0741 0.6406 1
P P3 8 0.1188 0.4666 0.1675 1
P P4 8 0.1658 0.2601 0.8182 1
P P5 8 0.1851 0.2749 0.3491 1
N N6 4 0.0000 0.2325 0.2500 1
O O7 8 0.0150 0.0050 0.3794 1
O O8 8 0.0441 0.4695 0.6906 1
O O9 8 0.0499 0.2003 0.6899 1
O O10 8 0.0539 0.2973 0.5323 1
O O11 8 0.0808 0.1158 0.5560 1
O O12 8 0.0895 0.3314 0.8196 1
O O13 8 0.1093 0.3485 0.3692 1
O O14 8 0.1108 0.3693 0.5330 1
O O15 8 0.1209 0.3583 0.1098 1
O O16 8 0.1252 0.0182 0.1705 1
O O17 8 0.1666 0.2057 0.9582 1
O O18 8 0.1688 0.1105 0.8033 1
O O19 8 0.1722 0.1570 0.2929 1
O O20 8 0.1905 0.4730 0.7038 1
O O21 8 0.1973 0.0986 0.9802 1
O O22 8 0.2075 0.2176 0.4286 1
O O23 8 0.2382 0.3408 0.8288 1
O O24 8 0.2450 0.3756 0.3194 1
] | 0.005 | 0.729 | 0.0061 | 0.3761 |
MP | BaGeS3 | data_[Ba8Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6267]
_cell_length_b [5.8351]
_cell_length_c [13.5511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaGeS3]
_chemical_formula_sum '[Ba8 Ge8 S24]'
_cell_volume [1115.3673]
_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 0.1365 0.7405 0.6062 1
Ba Ba1 4 0.3630 0.2469 0.9697 1
Ge Ge2 4 0.0749 0.1555 0.8069 1
Ge Ge3 4 0.4254 0.6593 0.2334 1
S S4 4 0.0749 0.7392 0.3136 1
S S5 4 0.1006 0.2484 0.9738 1
S S6 4 0.1791 0.2375 0.7444 1
S S7 4 0.3216 0.7433 0.0674 1
S S8 4 0.4001 0.7499 0.8754 1
S S9 4 0.4247 0.2352 0.7386 1
] | 2.45 | 0.0 | 0.5009 | 0.0 |
MP | La4Ti9O24 | data_[La64Ti144O384]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [14.2001]
_cell_length_b [14.7461]
_cell_length_c [35.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [La4Ti9O24]
_chemical_formula_sum '[La64 Ti144 O384]'
_cell_volume [7501.3723]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 32 0.0948 0.1012 0.2471 1
La La1 16 0.0000 0.0000 0.1426 1
La La2 16 0.0000 0.0000 0.3682 1
Ti Ti3 32 0.0042 0.2198 0.9126 1
Ti Ti4 32 0.0078 0.2482 0.1706 1
Ti Ti5 32 0.1053 0.1271 0.4593 1
Ti Ti6 32 0.1113 0.3713 0.9547 1
Ti Ti7 16 0.0000 0.0000 0.0451 1
O O8 32 0.0007 0.1243 0.5772 1
O O9 32 0.0034 0.4066 0.4181 1
O O10 32 0.0172 0.1241 0.8153 1
O O11 32 0.0285 0.1240 0.6743 1
O O12 32 0.0709 0.0835 0.7482 1
O O13 32 0.0875 0.2313 0.8710 1
O O14 32 0.0879 0.2581 0.3697 1
O O15 32 0.1022 0.2370 0.9469 1
O O16 32 0.1054 0.2434 0.0549 1
O O17 32 0.1080 0.2457 0.2909 1
O O18 32 0.1217 0.2495 0.7073 1
O O19 16 0.0000 0.0873 0.0000 1
O O20 16 0.0000 0.1265 0.5000 1
] | 2.851 | 0.004 | 0.5362 | 0.0073 |
MP | KLi2BO3 | data_[K4Li8B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0874]
_cell_length_b [6.5075]
_cell_length_c [6.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KLi2BO3]
_chemical_formula_sum '[K4 Li8 B4 O12]'
_cell_volume [343.2395]
_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 0.0102 0.2500 0.6062 1
Li Li1 8 0.1396 0.0405 0.0380 1
B B2 4 0.1551 0.7500 0.8322 1
O O3 8 0.2117 0.5618 0.7616 1
O O4 4 0.0380 0.7500 0.9930 1
] | 4.004 | 0.0 | 0.618 | 0.0 |
MP | RbGa2P2H5O11 | data_[Rb4Ga8P8H20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
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 [P2_1/c]
_cell_length_a [9.7649]
_cell_length_b [9.7452]
_cell_length_c [12.2887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbGa2P2H5O11]
_chemical_formula_sum '[Rb4 Ga8 P8 H20 O44]'
_cell_volume [915.1237]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3826 0.1940 0.8993 1
Ga Ga1 4 0.0177 0.0450 0.1291 1
Ga Ga2 4 0.2823 0.7280 0.1849 1
P P3 4 0.1580 0.6829 0.8679 1
P P4 4 0.3544 0.0271 0.1499 1
H H5 4 0.0482 0.2037 0.9781 1
H H6 4 0.0698 0.5268 0.1766 1
H H7 4 0.1600 0.0238 0.6052 1
H H8 4 0.1994 0.0824 0.4679 1
H H9 4 0.3523 0.1354 0.6209 1
O O10 4 0.0000 0.2192 0.1965 1
O O11 4 0.0534 0.6436 0.5573 1
O O12 4 0.0798 0.5367 0.8023 1
O O13 4 0.1450 0.5537 0.1512 1
O O14 4 0.2238 0.1402 0.5439 1
O O15 4 0.2279 0.0089 0.9882 1
O O16 4 0.2566 0.0879 0.2014 1
O O17 4 0.2670 0.6678 0.0265 1
O O18 4 0.2839 0.7288 0.8394 1
O O19 4 0.4329 0.6160 0.7203 1
O O20 4 0.4979 0.6204 0.3162 1
] | 4.306 | 0.003 | 0.6359 | 0.0058 |
MP | PrVO4 | data_[Pr4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7461]
_cell_length_b [7.2998]
_cell_length_c [8.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrVO4]
_chemical_formula_sum '[Pr4 V4 O16]'
_cell_volume [337.4274]
_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 0.1838 0.1544 0.2814 1
V V1 4 0.3087 0.6651 0.1966 1
O O2 4 0.1046 0.6534 0.6082 1
O O3 4 0.1703 0.0041 0.7490 1
O O4 4 0.3456 0.6057 0.0149 1
O O5 4 0.3919 0.2207 0.1194 1
] | 3.498 | 0.046 | 0.585 | 0.0509 |
MP | CsTmS2 | data_[Cs3Tm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0548]
_cell_length_b [4.0548]
_cell_length_c [24.1237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsTmS2]
_chemical_formula_sum '[Cs3 Tm3 S6]'
_cell_volume [343.4969]
_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 0.0000 0.0000 1
Tm Tm1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2264 1
] | 2.157 | 0.003 | 0.472 | 0.0058 |
MP | NiH20PtC4(NO3)4 | data_[Ni2H40Pt2C8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [I222]
_cell_length_a [7.2454]
_cell_length_b [7.5868]
_cell_length_c [14.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [NiH20PtC4(NO3)4]
_chemical_formula_sum '[Ni2 H40 Pt2 C8 N8 O24]'
_cell_volume [821.9593]
_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
[
Ni Ni0 2 0.0000 0.0000 0.5000 1
H H1 8 0.0010 0.6500 0.4457 1
H H2 8 0.0233 0.8579 0.1583 1
H H3 8 0.1063 0.2854 0.9151 1
H H4 8 0.1091 0.4970 0.3132 1
H H5 8 0.1194 0.2652 0.0972 1
Pt Pt6 2 0.0000 0.0000 0.0000 1
C C7 8 0.1084 0.0020 0.6800 1
N N8 8 0.0023 0.1956 0.9043 1
O O9 8 0.1855 0.9978 0.2446 1
O O10 8 0.1884 0.9948 0.3961 1
O O11 4 0.0000 0.2747 0.5000 1
O O12 4 0.0000 0.5000 0.3536 1
] | 2.329 | 0.052 | 0.4893 | 0.056 |
MP | Tl3Co3O8 | data_[Tl6Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5687]
_cell_length_b [5.5812]
_cell_length_c [11.3291]
_cell_angle_alpha [89.9999]
_cell_angle_beta [90.0085]
_cell_angle_gamma [90.6930]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3Co3O8]
_chemical_formula_sum '[Tl6 Co6 O16]'
_cell_volume [352.0815]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.2636 0.6966 0.8204 1
Tl Tl1 1 0.2639 0.6971 0.1788 1
Tl Tl2 1 0.2736 0.8045 0.5025 1
Tl Tl3 1 0.7325 0.1994 0.8206 1
Tl Tl4 1 0.7334 0.1986 0.1789 1
Tl Tl5 1 0.7351 0.2976 0.4989 1
Co Co6 1 0.1990 0.1920 0.0015 1
Co Co7 1 0.2399 0.2479 0.3304 1
Co Co8 1 0.2431 0.2513 0.6710 1
Co Co9 1 0.7558 0.7506 0.3290 1
Co Co10 1 0.7652 0.7484 0.6669 1
Co Co11 1 0.7992 0.6916 0.9976 1
O O12 1 0.0444 0.9535 0.7191 1
O O13 1 0.0564 0.9651 0.2785 1
O O14 1 0.1297 0.8382 0.9997 1
O O15 1 0.1305 0.1875 0.4968 1
O O16 1 0.3483 0.3014 0.1497 1
O O17 1 0.3518 0.3028 0.8558 1
O O18 1 0.4315 0.5464 0.3672 1
O O19 1 0.4501 0.5596 0.6348 1
O O20 1 0.5505 0.0540 0.3650 1
O O21 1 0.5629 0.0524 0.6320 1
O O22 1 0.6492 0.8035 0.1444 1
O O23 1 0.6516 0.7998 0.8485 1
O O24 1 0.8678 0.6893 0.5053 1
O O25 1 0.8707 0.3388 0.0010 1
O O26 1 0.9498 0.4617 0.7231 1
O O27 1 0.9506 0.4569 0.2826 1
] | 0.226 | 0.078 | 0.1182 | 0.0768 |
MP | Ba2Cu(PO3)6 | data_[Ba8Cu4P24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
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 [9.6896]
_cell_length_b [7.4407]
_cell_length_c [21.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Cu(PO3)6]
_chemical_formula_sum '[Ba8 Cu4 P24 O72]'
_cell_volume [1549.3256]
_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 0.1246 0.1131 0.6157 1
Ba Ba1 4 0.2781 0.6483 0.5111 1
Cu Cu2 4 0.3777 0.1695 0.2462 1
P P3 4 0.0261 0.1103 0.8870 1
P P4 4 0.1007 0.5570 0.7426 1
P P5 4 0.2263 0.1590 0.4606 1
P P6 4 0.3195 0.6426 0.2530 1
P P7 4 0.4609 0.0415 0.3941 1
P P8 4 0.4772 0.6457 0.3787 1
O O9 4 0.0256 0.0897 0.8128 1
O O10 4 0.0448 0.5387 0.8024 1
O O11 4 0.0495 0.5717 0.4174 1
O O12 4 0.0946 0.7215 0.5972 1
O O13 4 0.1529 0.5191 0.9630 1
O O14 4 0.1678 0.2280 0.8992 1
O O15 4 0.1781 0.7489 0.7416 1
O O16 4 0.1880 0.0910 0.2190 1
O O17 4 0.2299 0.2191 0.0164 1
O O18 4 0.2947 0.0367 0.7227 1
O O19 4 0.3425 0.6110 0.3277 1
O O20 4 0.3782 0.0798 0.3317 1
O O21 4 0.3859 0.1301 0.4489 1
O O22 4 0.3871 0.5845 0.0908 1
O O23 4 0.3934 0.1703 0.1522 1
O O24 4 0.4351 0.6689 0.9109 1
O O25 4 0.4351 0.7367 0.7360 1
O O26 4 0.4768 0.5085 0.4290 1
] | 1.106 | 0.0 | 0.3335 | 0.0 |
MP | CuSi2H18C9O2 | data_[Cu8Si16H144C72O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6823]
_cell_length_b [9.8119]
_cell_length_c [18.8242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuSi2H18C9O2]
_chemical_formula_sum '[Cu8 Si16 H144 C72 O16]'
_cell_volume [2853.1738]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.1308 0.0322 0.9281 1
Cu Cu1 8 0.1530 0.4726 0.0844 1
Si Si2 8 0.1894 0.3937 0.2569 1
H H3 8 0.0167 0.0449 0.8194 1
H H4 8 0.0250 0.0939 0.6024 1
H H5 8 0.0403 0.2096 0.8578 1
H H6 8 0.0658 0.2684 0.1865 1
H H7 8 0.0664 0.1626 0.4853 1
H H8 8 0.0806 0.4214 0.7353 1
H H9 8 0.0865 0.2102 0.2773 1
H H10 8 0.0953 0.4780 0.8264 1
H H11 8 0.0961 0.2128 0.4024 1
H H12 8 0.1081 0.1242 0.0462 1
H H13 8 0.1542 0.1562 0.2163 1
H H14 8 0.1636 0.2436 0.9996 1
H H15 8 0.1734 0.3688 0.7979 1
H H16 8 0.1752 0.0653 0.6562 1
H H17 8 0.1765 0.1942 0.4807 1
H H18 8 0.1852 0.2407 0.6812 1
H H19 8 0.2201 0.1010 0.0440 1
H H20 8 0.2462 0.1734 0.6181 1
C C21 8 0.0231 0.4919 0.4667 1
C C22 8 0.0313 0.1018 0.8702 1
C C23 8 0.1161 0.1513 0.4510 1
C C24 8 0.1171 0.2427 0.2319 1
C C25 8 0.1289 0.4540 0.7813 1
C C26 8 0.1584 0.1351 0.0125 1
C C27 8 0.2206 0.1507 0.6676 1
C C28 8 0.2217 0.0458 0.8762 1
C C29 8 0.2353 0.4357 0.1741 1
O O30 8 0.0252 0.4744 0.0940 1
O O31 8 0.1051 0.4974 0.4783 1
] | 2.965 | 0.22 | 0.5454 | 0.1673 |
MP | Sc2S3 | data_[Sc8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4081]
_cell_length_b [11.0951]
_cell_length_c [6.3788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2S3]
_chemical_formula_sum '[Sc8 S12]'
_cell_volume [427.6266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.3338 0.5000 1
Sc Sc1 2 0.0000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.5000 0.0000 1
S S3 8 0.2467 0.3382 0.2567 1
S S4 4 0.2386 0.5000 0.7456 1
] | 0.928 | 0.004 | 0.3015 | 0.0073 |
MP | K3IO5 | data_[K12I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [6.3176]
_cell_length_b [6.3176]
_cell_length_c [16.8644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [K3IO5]
_chemical_formula_sum '[K12 I4 O20]'
_cell_volume [673.1050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
K K1 4 0.0000 0.0000 0.2500 1
K K2 4 0.0000 0.5000 0.1119 1
I I3 4 0.0000 0.5000 0.3715 1
O O4 16 0.1939 0.2834 0.3939 1
O O5 4 0.0000 0.5000 0.2631 1
] | 1.292 | 0.0 | 0.3635 | 0.0 |
MP | CeO2 | data_[Ce2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.1347]
_cell_length_b [5.1347]
_cell_length_c [3.6364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CeO2]
_chemical_formula_sum '[Ce2 O4]'
_cell_volume [95.8731]
_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
O O1 4 0.1873 0.8127 0.5000 1
] | 2.148 | 0.119 | 0.471 | 0.106 |
MP | Ti3H2O7 | data_[Ti6H4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [3.7761]
_cell_length_b [9.4723]
_cell_length_c [16.9411]
_cell_angle_alpha [98.2564]
_cell_angle_beta [95.9012]
_cell_angle_gamma [90.1868]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3H2O7]
_chemical_formula_sum '[Ti6 H4 O14]'
_cell_volume [596.3986]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.2101 0.8278 0.4005 1
Ti Ti1 2 0.2145 0.5202 0.4270 1
Ti Ti2 2 0.2301 0.2095 0.4594 1
H H3 2 0.0128 0.8048 0.2374 1
H H4 2 0.0978 0.9658 0.2749 1
O O5 2 0.1735 0.6413 0.3493 1
O O6 2 0.1898 0.8690 0.2704 1
O O7 2 0.1926 0.3353 0.3825 1
O O8 2 0.2004 0.0386 0.4033 1
O O9 2 0.2537 0.7600 0.5060 1
O O10 2 0.2690 0.4530 0.5397 1
O O11 2 0.2840 0.1594 0.5754 1
] | 2.884 | 0.097 | 0.5389 | 0.0907 |
MP | RbC10 | data_[Rb12C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [11.7424]
_cell_length_b [11.7424]
_cell_length_c [11.7424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [RbC10]
_chemical_formula_sum '[Rb12 C120]'
_cell_volume [1619.0911]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 12 0.0000 0.2215 0.5000 1
C C1 48 0.0616 0.1978 0.2217 1
C C2 48 0.0998 0.2597 0.8775 1
C C3 24 0.0000 0.2983 0.9390 1
] | 0.684 | 0.244 | 0.2506 | 0.1802 |
MP | Li4CrP2(O4F)2 | data_[Li12Cr3P6O24F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4708]
_cell_length_b [10.0172]
_cell_length_c [10.0644]
_cell_angle_alpha [60.2416]
_cell_angle_beta [89.9034]
_cell_angle_gamma [89.8518]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4CrP2(O4F)2]
_chemical_formula_sum '[Li12 Cr3 P6 O24 F6]'
_cell_volume [566.3307]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0522 0.6691 0.6607 1
Li Li1 1 0.0705 0.3288 0.3411 1
Li Li2 1 0.2615 0.4780 0.9980 1
Li Li3 1 0.4439 0.6698 0.6618 1
Li Li4 1 0.4838 0.8319 0.3402 1
Li Li5 1 0.4927 0.3402 0.8218 1
Li Li6 1 0.4943 0.8345 0.8304 1
Li Li7 1 0.5051 0.3274 0.3424 1
Li Li8 1 0.5723 0.9999 0.0010 1
Li Li9 1 0.7355 0.1813 0.6720 1
Li Li10 1 0.7364 0.6767 0.1438 1
Li Li11 1 0.7383 0.1399 0.1816 1
Cr Cr12 1 0.9944 0.3317 0.8303 1
Cr Cr13 1 0.9970 0.8351 0.8337 1
Cr Cr14 1 0.9994 0.8322 0.3333 1
P P15 1 0.2512 0.7037 0.1396 1
P P16 1 0.2521 0.1451 0.1528 1
P P17 1 0.2555 0.1536 0.6982 1
P P18 1 0.7310 0.5081 0.9634 1
P P19 1 0.7311 0.5327 0.5084 1
P P20 1 0.7331 0.9578 0.5335 1
O O21 1 0.0547 0.7771 0.0375 1
O O22 1 0.0584 0.1924 0.7653 1
O O23 1 0.0586 0.0397 0.1899 1
O O24 1 0.2164 0.2687 0.9774 1
O O25 1 0.2169 0.7477 0.2682 1
O O26 1 0.2198 0.9773 0.7565 1
O O27 1 0.2540 0.5305 0.1990 1
O O28 1 0.2557 0.2341 0.2388 1
O O29 1 0.2576 0.2485 0.5254 1
O O30 1 0.4496 0.7850 0.0541 1
O O31 1 0.4506 0.0565 0.1634 1
O O32 1 0.4519 0.1637 0.7781 1
O O33 1 0.5311 0.5051 0.8824 1
O O34 1 0.5384 0.6202 0.5083 1
O O35 1 0.5415 0.8699 0.6211 1
O O36 1 0.7372 0.3874 0.1328 1
O O37 1 0.7373 0.4810 0.3897 1
O O38 1 0.7374 0.1277 0.4871 1
O O39 1 0.7656 0.6749 0.9359 1
O O40 1 0.7657 0.3932 0.6754 1
O O41 1 0.7707 0.9341 0.3923 1
O O42 1 0.9210 0.4888 0.8743 1
O O43 1 0.9212 0.6403 0.4916 1
O O44 1 0.9227 0.8656 0.6422 1
F F45 1 0.2049 0.4754 0.7047 1
F F46 1 0.2073 0.6937 0.8333 1
F F47 1 0.2094 0.8238 0.4728 1
F F48 1 0.7738 0.2024 0.9631 1
F F49 1 0.7749 0.9669 0.8295 1
F F50 1 0.7749 0.8309 0.2050 1
] | 0.588 | 0.063 | 0.2278 | 0.0651 |
MP | Co2(GeTe)3 | data_[Co24Ge36Te36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.4174]
_cell_length_b [12.4174]
_cell_length_c [15.2123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Co2(GeTe)3]
_chemical_formula_sum '[Co24 Ge36 Te36]'
_cell_volume [2031.3716]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 18 0.0012 0.5017 0.2475 1
Co Co1 6 0.0000 0.0000 0.2451 1
Ge Ge2 18 0.0065 0.1645 0.1611 1
Ge Ge3 18 0.0497 0.2686 0.4495 1
Te Te4 18 0.0176 0.8387 0.3345 1
Te Te5 18 0.0542 0.4533 0.6017 1
] | 0.454 | 0.0 | 0.1923 | 0.0 |
MP | KBa4Sb3O | data_[K4Ba16Sb12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.9541]
_cell_length_b [8.9541]
_cell_length_c [16.8438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KBa4Sb3O]
_chemical_formula_sum '[K4 Ba16 Sb12 O4]'
_cell_volume [1350.4552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Ba Ba1 16 0.1582 0.3418 0.1540 1
Sb Sb2 8 0.1155 0.3845 0.5000 1
Sb Sb3 4 0.0000 0.0000 0.2500 1
O O4 4 0.0000 0.5000 0.2500 1
] | 1.022 | 0.0 | 0.3188 | 0.0 |
MP | VCo2BO5 | data_[V4Co8B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.4215]
_cell_length_b [12.4000]
_cell_length_c [3.0761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [VCo2BO5]
_chemical_formula_sum '[V4 Co8 B4 O20]'
_cell_volume [359.3699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2417 0.3864 0.0000 1
Co Co1 4 0.0017 0.2195 0.5000 1
Co Co2 2 0.0000 0.0000 0.0000 1
Co Co3 2 0.0000 0.5000 0.5000 1
B B4 4 0.2261 0.6393 0.0000 1
O O5 4 0.1097 0.3577 0.5000 1
O O6 4 0.1171 0.9217 0.5000 1
O O7 4 0.1262 0.1399 0.0000 1
O O8 4 0.1513 0.5427 0.0000 1
O O9 4 0.1526 0.7362 0.0000 1
] | 1.554 | 0.169 | 0.401 | 0.1378 |
MP | Ag2CO3 | data_[Ag4C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.3574]
_cell_length_b [9.7817]
_cell_length_c [5.0315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ag2CO3]
_chemical_formula_sum '[Ag4 C2 O6]'
_cell_volume [163.9423]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2393 0.5696 0.2016 1
C C1 2 0.1902 0.2500 0.2826 1
O O2 4 0.2853 0.1354 0.4033 1
O O3 2 0.0042 0.7500 0.9602 1
] | 0.474 | 0.0 | 0.1979 | 0.0 |
MP | BaNd2In2O7 | data_[Ba4Nd8In8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.9793]
_cell_length_b [5.9793]
_cell_length_c [20.7852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [BaNd2In2O7]
_chemical_formula_sum '[Ba4 Nd8 In8 O28]'
_cell_volume [743.1223]
_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 0.2376 0.7624 0.5000 1
Nd Nd1 8 0.2201 0.7799 0.3138 1
In In2 8 0.2405 0.7595 0.1036 1
O O3 8 0.0000 0.5000 0.1196 1
O O4 8 0.1776 0.1776 0.2877 1
O O5 4 0.0000 0.0000 0.1372 1
O O6 4 0.0000 0.0000 0.4083 1
O O7 4 0.2050 0.7950 0.0000 1
] | 2.385 | 0.009 | 0.4947 | 0.014 |
MP | Li3VO4 | data_[Li12V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0148]
_cell_length_b [6.4094]
_cell_length_c [5.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3VO4]
_chemical_formula_sum '[Li12 V4 O16]'
_cell_volume [365.3923]
_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 0.1658 0.0037 0.6912 1
Li Li1 4 0.0782 0.7500 0.3063 1
V V2 4 0.0868 0.2500 0.1868 1
O O3 8 0.1624 0.0274 0.2970 1
O O4 4 0.0622 0.7500 0.7018 1
O O5 4 0.0867 0.2500 0.8484 1
] | 3.951 | 0.005 | 0.6147 | 0.0088 |
MP | YH24C9(N3O4)3 | data_[Y4H96C36N36O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [Cc]
_cell_length_a [15.4162]
_cell_length_b [9.1168]
_cell_length_c [19.3171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [YH24C9(N3O4)3]
_chemical_formula_sum '[Y4 H96 C36 N36 O48]'
_cell_volume [2612.0422]
_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 0.4988 0.3674 0.0029 1
H H1 4 0.0045 0.2807 0.7016 1
H H2 4 0.0214 0.3040 0.9282 1
H H3 4 0.0545 0.2972 0.7963 1
H H4 4 0.0825 0.3672 0.3543 1
H H5 4 0.0831 0.5515 0.1107 1
H H6 4 0.1395 0.3827 0.1404 1
H H7 4 0.1403 0.0818 0.7926 1
H H8 4 0.1803 0.2557 0.3848 1
H H9 4 0.1873 0.4231 0.3387 1
H H10 4 0.1919 0.0248 0.1321 1
H H11 4 0.1959 0.4470 0.6673 1
H H12 4 0.2099 0.1207 0.2793 1
H H13 4 0.2331 0.4219 0.0598 1
H H14 4 0.2340 0.4762 0.9490 1
H H15 4 0.2864 0.0267 0.7781 1
H H16 4 0.2906 0.1383 0.2292 1
H H17 4 0.3571 0.2931 0.6769 1
H H18 4 0.3670 0.1334 0.5829 1
H H19 4 0.3879 0.0762 0.4824 1
H H20 4 0.4211 0.2890 0.3803 1
H H21 4 0.4226 0.4269 0.6465 1
H H22 4 0.4264 0.0929 0.3790 1
H H23 4 0.4710 0.3400 0.2624 1
H H24 4 0.4755 0.2667 0.6922 1
C C25 4 0.0281 0.2199 0.7520 1
C C26 4 0.1138 0.0871 0.6819 1
C C27 4 0.1482 0.4951 0.1229 1
C C28 4 0.1484 0.4259 0.5000 1
C C29 4 0.1561 0.3696 0.3767 1
C C30 4 0.2457 0.0613 0.2457 1
C C31 4 0.4140 0.3094 0.6538 1
C C32 4 0.4282 0.2731 0.5293 1
C C33 4 0.4473 0.1909 0.4121 1
N N34 4 0.0993 0.8785 0.2458 1
N N35 4 0.1336 0.0071 0.9462 1
N N36 4 0.1797 0.4887 0.0588 1
N N37 4 0.1812 0.4535 0.4429 1
N N38 4 0.1828 0.0037 0.1814 1
N N39 4 0.3609 0.3287 0.8659 1
N N40 4 0.3683 0.2177 0.0663 1
N N41 4 0.3949 0.2349 0.5851 1
N N42 4 0.4111 0.1770 0.4737 1
O O43 4 0.0558 0.0302 0.4058 1
O O44 4 0.0635 0.1389 0.6235 1
O O45 4 0.0891 0.3276 0.4968 1
O O46 4 0.1475 0.0191 0.5137 1
O O47 4 0.1917 0.0635 0.9212 1
O O48 4 0.3038 0.3160 0.8073 1
O O49 4 0.3222 0.1579 0.1015 1
O O50 4 0.3613 0.3556 0.0513 1
O O51 4 0.3629 0.4417 0.9068 1
O O52 4 0.4220 0.2316 0.8904 1
O O53 4 0.4268 0.1468 0.0432 1
O O54 4 0.4713 0.3913 0.5286 1
] | 2.975 | 0.37 | 0.5462 | 0.2415 |
MP | ThCr(IO5)2 | data_[Th4Cr4I8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cr 1.6600 1.4000 0.9400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4837]
_cell_length_b [9.4647]
_cell_length_c [12.0774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ThCr(IO5)2]
_chemical_formula_sum '[Th4 Cr4 I8 O40]'
_cell_volume [855.4524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.2163 0.5223 0.6749 1
Cr Cr1 4 0.1947 0.0541 0.1967 1
I I2 4 0.1480 0.7593 0.9567 1
I I3 4 0.2243 0.2348 0.9177 1
O O4 4 0.0080 0.6764 0.5754 1
O O5 4 0.0100 0.9738 0.2462 1
O O6 4 0.0717 0.3517 0.5493 1
O O7 4 0.0763 0.6494 0.0730 1
O O8 4 0.1197 0.6344 0.8401 1
O O9 4 0.1357 0.9679 0.7865 1
O O10 4 0.1565 0.2259 0.1804 1
O O11 4 0.1827 0.3974 0.9940 1
O O12 4 0.2240 0.3099 0.7787 1
O O13 4 0.2470 0.9892 0.0743 1
] | 2.733 | 0.0 | 0.5263 | 0.0 |
MP | KBrO3 | data_[K3Br3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0672]
_cell_length_b [6.0672]
_cell_length_c [8.6726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KBrO3]
_chemical_formula_sum '[K3 Br3 O9]'
_cell_volume [276.4768]
_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
[
K K0 3 0.0000 0.0000 0.0046 1
Br Br1 3 0.0000 0.0000 0.5045 1
O O2 9 0.0393 0.5197 0.0920 1
] | 3.857 | 0.0 | 0.6088 | 0.0 |
MP | CuH9C3N(ClO)2 | data_[Cu4H36C12N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7518]
_cell_length_b [12.7112]
_cell_length_c [7.2575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH9C3N(ClO)2]
_chemical_formula_sum '[Cu4 H36 C12 N4 Cl8 O8]'
_cell_volume [896.4056]
_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
[
Cu Cu0 4 0.3614 0.1938 0.8649 1
H H1 4 0.0103 0.6059 0.7687 1
H H2 4 0.0604 0.6799 0.4716 1
H H3 4 0.1173 0.5009 0.8644 1
H H4 4 0.1779 0.6106 0.3358 1
H H5 4 0.1834 0.6320 0.8580 1
H H6 4 0.2188 0.0977 0.1773 1
H H7 4 0.2430 0.6967 0.5168 1
H H8 4 0.4637 0.0254 0.7437 1
H H9 4 0.4973 0.6203 0.8834 1
C C10 4 0.1153 0.5741 0.7844 1
C C11 4 0.1607 0.6406 0.4733 1
C C12 4 0.2199 0.0382 0.0674 1
N N13 4 0.1631 0.5533 0.6032 1
Cl Cl14 4 0.2112 0.2097 0.5099 1
Cl Cl15 4 0.4900 0.6696 0.1643 1
O O16 4 0.2714 0.0574 0.9159 1
O O17 4 0.4975 0.0982 0.7478 1
] | 0.557 | 0.164 | 0.22 | 0.1348 |
MP | KNa2GaO3 | data_[K4Na8Ga4O12]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5665]
_cell_length_b [6.2456]
_cell_length_c [10.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNa2GaO3]
_chemical_formula_sum '[K4 Na8 Ga4 O12]'
_cell_volume [424.3700]
_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 0.1595 0.7500 0.4741 1
Na Na1 8 0.0075 0.5067 0.7691 1
Ga Ga2 4 0.1699 0.7500 0.0080 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.1748 0.2500 0.3592 1
O O5 4 0.2136 0.2500 0.6701 1
] | 2.506 | 0.0 | 0.5061 | 0.0 |
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