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 | Ca(TbS2)2 | data_[Ca4Tb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3960]
_cell_length_b [8.3960]
_cell_length_c [8.4124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca(TbS2)2]
_chemical_formula_sum '[Ca4 Tb8 S16]'
_cell_volume [593.0100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Tb Tb1 8 0.1276 0.2500 0.6250 1
S S2 16 0.0728 0.1778 0.3084 1
] | 2.143 | 0.023 | 0.4705 | 0.0295 |
MP | Li4TiCrO6 | data_[Li16Ti4Cr4O24]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.0588]
_cell_length_b [8.7871]
_cell_length_c [9.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4TiCrO6]
_chemical_formula_sum '[Li16 Ti4 Cr4 O24]'
_cell_volume [429.7859]
_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 0.2440 0.0921 0.4995 1
Li Li1 4 0.0000 0.2458 0.2500 1
Li Li2 4 0.2500 0.2500 0.0000 1
Ti Ti3 4 0.0000 0.4133 0.7500 1
Cr Cr4 4 0.0000 0.0808 0.7500 1
O O5 8 0.1029 0.2493 0.6330 1
O O6 8 0.1454 0.0766 0.1360 1
O O7 8 0.1466 0.4229 0.1373 1
] | 1.155 | 0.018 | 0.3417 | 0.0243 |
MP | P2H19S6N5O2 | data_[P8H76S24N20O8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4909]
_cell_length_b [14.0548]
_cell_length_c [19.9383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H19S6N5O2]
_chemical_formula_sum '[P8 H76 S24 N20 O8]'
_cell_volume [2073.1893]
_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 0.2076 0.2185 0.5605 1
P P1 4 0.2589 0.2067 0.4481 1
H H2 4 0.0345 0.5915 0.2084 1
H H3 4 0.0396 0.0183 0.7055 1
H H4 4 0.0846 0.7479 0.5965 1
H H5 4 0.0880 0.0384 0.1930 1
H H6 4 0.1151 0.5878 0.9325 1
H H7 4 0.1640 0.5018 0.5478 1
H H8 4 0.1789 0.1676 0.1926 1
H H9 4 0.2131 0.5821 0.4926 1
H H10 4 0.2785 0.7304 0.8988 1
H H11 4 0.2825 0.1748 0.8542 1
H H12 4 0.2970 0.6157 0.9863 1
H H13 4 0.3117 0.5403 0.9252 1
H H14 4 0.3232 0.5318 0.2225 1
H H15 4 0.3830 0.2443 0.0837 1
H H16 4 0.4118 0.6306 0.5957 1
H H17 4 0.4328 0.6515 0.4042 1
H H18 4 0.4572 0.0080 0.2461 1
H H19 4 0.4919 0.5403 0.1732 1
H H20 4 0.4931 0.7411 0.7292 1
S S21 4 0.0070 0.6646 0.0995 1
S S22 4 0.2232 0.1220 0.6468 1
S S23 4 0.2255 0.0826 0.1684 1
S S24 4 0.2630 0.6757 0.3763 1
S S25 4 0.2730 0.1474 0.9208 1
S S26 4 0.4478 0.1284 0.4157 1
N N27 4 0.2501 0.6024 0.9360 1
N N28 4 0.2647 0.5454 0.5361 1
N N29 4 0.3790 0.2321 0.7845 1
N N30 4 0.4190 0.1011 0.6948 1
N N31 4 0.4432 0.5015 0.2112 1
O O32 4 0.0824 0.5355 0.2350 1
O O33 4 0.2818 0.6165 0.5903 1
] | 0.784 | 0.533 | 0.2726 | 0.3084 |
MP | KMn2P2HO9 | data_[K2Mn4P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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/m]
_cell_length_a [6.5669]
_cell_length_b [6.7818]
_cell_length_c [8.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMn2P2HO9]
_chemical_formula_sum '[K2 Mn4 P4 H2 O18]'
_cell_volume [374.4006]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0717 0.2500 0.2006 1
Mn Mn1 2 0.4679 0.7500 0.2906 1
Mn Mn2 2 0.5000 0.0000 0.0000 1
P P3 2 0.0980 0.2500 0.8098 1
P P4 2 0.4067 0.7500 0.6415 1
H H5 2 0.0230 0.2500 0.5476 1
O O6 4 0.1901 0.0630 0.9095 1
O O7 4 0.4964 0.0656 0.2511 1
O O8 2 0.1458 0.7500 0.2440 1
O O9 2 0.1602 0.7500 0.5837 1
O O10 2 0.1681 0.2500 0.6559 1
O O11 2 0.4261 0.7500 0.0668 1
O O12 2 0.4818 0.2500 0.4876 1
] | 0.647 | 0.016 | 0.2421 | 0.0221 |
MP | Li14Nd5Si11N19O7F2 | data_[Li28Nd10Si22N38O14F4]
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
Si 1.9000 1.1000 0.5400
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 [Pmn2_1]
_cell_length_a [7.7082]
_cell_length_b [10.0814]
_cell_length_c [17.2013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li14Nd5Si11N19O7F2]
_chemical_formula_sum '[Li28 Nd10 Si22 N38 O14 F4]'
_cell_volume [1336.7039]
_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 0.1524 0.0126 0.6712 1
Li Li1 4 0.1616 0.0098 0.8275 1
Li Li2 4 0.2471 0.3760 0.6156 1
Li Li3 4 0.2481 0.3766 0.8839 1
Li Li4 2 0.0000 0.2444 0.5662 1
Li Li5 2 0.0000 0.2497 0.9355 1
Li Li6 2 0.0000 0.4717 0.3509 1
Li Li7 2 0.0000 0.4723 0.1490 1
Li Li8 2 0.0000 0.5424 0.5125 1
Li Li9 2 0.0000 0.5444 0.9876 1
Nd Nd10 4 0.2388 0.0024 0.5048 1
Nd Nd11 4 0.2414 0.2723 0.2500 1
Nd Nd12 2 0.0000 0.8176 0.2499 1
Si Si13 4 0.2053 0.3028 0.4359 1
Si Si14 4 0.2053 0.3029 0.0639 1
Si Si15 2 0.0000 0.0821 0.1485 1
Si Si16 2 0.0000 0.0821 0.3518 1
Si Si17 2 0.0000 0.2587 0.7502 1
Si Si18 2 0.0000 0.5216 0.6577 1
Si Si19 2 0.0000 0.5217 0.8422 1
Si Si20 2 0.0000 0.7711 0.0671 1
Si Si21 2 0.0000 0.7713 0.4325 1
N N22 4 0.1894 0.5760 0.6173 1
N N23 4 0.1897 0.5763 0.8821 1
N N24 4 0.1918 0.1575 0.1220 1
N N25 4 0.1922 0.7442 0.0209 1
N N26 4 0.1927 0.1566 0.3784 1
N N27 4 0.1937 0.7459 0.4787 1
N N28 2 0.0000 0.0663 0.2501 1
N N29 2 0.0000 0.3528 0.8342 1
N N30 2 0.0000 0.3530 0.6663 1
N N31 2 0.0000 0.3605 0.4587 1
N N32 2 0.0000 0.3607 0.0408 1
N N33 2 0.0000 0.9282 0.3946 1
N N34 2 0.0000 0.9288 0.1046 1
O O35 4 0.1769 0.1565 0.7505 1
O O36 2 0.0000 0.0483 0.5781 1
O O37 2 0.0000 0.3887 0.2499 1
O O38 2 0.0000 0.5915 0.7499 1
O O39 2 0.0000 0.6660 0.3553 1
O O40 2 0.0000 0.6665 0.1448 1
F F41 2 0.0000 0.0524 0.9145 1
F F42 2 0.0000 0.9064 0.7511 1
] | 2.75 | 0.015 | 0.5277 | 0.021 |
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 [Cc]
_cell_length_a [9.4307]
_cell_length_b [5.4084]
_cell_length_c [9.8663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li4 V4 F24]'
_cell_volume [503.1699]
_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 0.3237 0.3354 0.1743 1
V V1 4 0.1474 0.1794 0.8531 1
F F2 4 0.0177 0.0169 0.9457 1
F F3 4 0.0263 0.1670 0.7062 1
F F4 4 0.0789 0.4715 0.9007 1
F F5 4 0.2339 0.1091 0.3001 1
F F6 4 0.2678 0.1898 0.0008 1
F F7 4 0.2754 0.3422 0.7443 1
] | 3.266 | 0.029 | 0.5685 | 0.0354 |
MP | Li6Te2O9 | data_[Li24Te8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0297]
_cell_length_b [8.7395]
_cell_length_c [16.2515]
_cell_angle_alpha [85.5668]
_cell_angle_beta [79.6008]
_cell_angle_gamma [70.3327]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Te2O9]
_chemical_formula_sum '[Li24 Te8 O36]'
_cell_volume [793.0613]
_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 0.0353 0.1452 0.0121 1
Li Li1 2 0.0505 0.8856 0.7305 1
Li Li2 2 0.0715 0.6360 0.4709 1
Li Li3 2 0.1397 0.1608 0.8521 1
Li Li4 2 0.1722 0.9690 0.4208 1
Li Li5 2 0.1798 0.6290 0.2313 1
Li Li6 2 0.2946 0.3749 0.7699 1
Li Li7 2 0.3980 0.5244 0.9148 1
Li Li8 2 0.4116 0.1189 0.2683 1
Li Li9 2 0.4354 0.3682 0.5160 1
Li Li10 2 0.4546 0.8681 0.9700 1
Li Li11 2 0.4662 0.6813 0.6368 1
Te Te12 2 0.0036 0.3855 0.3522 1
Te Te13 2 0.1171 0.3698 0.1471 1
Te Te14 2 0.2647 0.1325 0.6482 1
Te Te15 2 0.3325 0.8872 0.1466 1
O O16 2 0.0004 0.4035 0.8527 1
O O17 2 0.0312 0.1566 0.5815 1
O O18 2 0.0594 0.8850 0.2286 1
O O19 2 0.0784 0.6722 0.9188 1
O O20 2 0.1000 0.3733 0.6765 1
O O21 2 0.1157 0.1578 0.3563 1
O O22 2 0.1576 0.9144 0.0572 1
O O23 2 0.1593 0.6257 0.7442 1
O O24 2 0.1952 0.4139 0.4283 1
O O25 2 0.2369 0.1203 0.1786 1
O O26 2 0.2727 0.3759 0.2530 1
O O27 2 0.2828 0.5879 0.5664 1
O O28 2 0.3437 0.9052 0.6644 1
O O29 2 0.3907 0.0898 0.9258 1
O O30 2 0.3976 0.1331 0.7504 1
O O31 2 0.4056 0.3434 0.0736 1
O O32 2 0.4626 0.6600 0.1605 1
O O33 2 0.4879 0.8345 0.4288 1
] | 1.409 | 0.094 | 0.3808 | 0.0886 |
MP | Dy2(MoO4)3 | data_[Dy8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6940]
_cell_length_b [11.5061]
_cell_length_c [11.4245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy2(MoO4)3]
_chemical_formula_sum '[Dy8 Mo12 O48]'
_cell_volume [953.9425]
_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
[
Dy Dy0 8 0.1662 0.3779 0.0912 1
Mo Mo1 8 0.1463 0.1081 0.5509 1
Mo Mo2 4 0.0000 0.3687 0.7500 1
O O3 8 0.0498 0.2181 0.4412 1
O O4 8 0.0636 0.0387 0.9233 1
O O5 8 0.1329 0.2911 0.8923 1
O O6 8 0.1336 0.4500 0.4621 1
O O7 8 0.1652 0.4587 0.7174 1
O O8 8 0.2277 0.1776 0.7010 1
] | 3.216 | 0.021 | 0.5648 | 0.0275 |
MP | CsNdHgSe3 | data_[Cs4Nd4Hg4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4094]
_cell_length_b [16.3680]
_cell_length_c [11.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsNdHgSe3]
_chemical_formula_sum '[Cs4 Nd4 Hg4 Se12]'
_cell_volume [823.6772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2564 0.7500 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.4561 0.2500 1
Se Se3 8 0.0000 0.3786 0.0471 1
Se Se4 4 0.0000 0.0613 0.2500 1
] | 1.354 | 0.0 | 0.3728 | 0.0 |
MP | Ti2ZnSn2O7 | data_[Ti8Zn4Sn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9944]
_cell_length_b [10.4583]
_cell_length_c [9.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2ZnSn2O7]
_chemical_formula_sum '[Ti8 Zn4 Sn8 O28]'
_cell_volume [813.5672]
_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
[
Ti Ti0 8 0.1139 0.2883 0.6269 1
Zn Zn1 4 0.0000 0.2661 0.2500 1
Sn Sn2 8 0.2199 0.0038 0.9837 1
O O3 8 0.0543 0.3718 0.4396 1
O O4 8 0.1140 0.1176 0.5995 1
O O5 8 0.1831 0.1442 0.2937 1
O O6 4 0.0000 0.3353 0.7500 1
] | 2.874 | 0.073 | 0.5381 | 0.0729 |
MP | Gd3B2(O2F)3 | data_[Gd12B8O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8574]
_cell_length_b [6.2367]
_cell_length_c [8.3645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd3B2(O2F)3]
_chemical_formula_sum '[Gd12 B8 O24 F12]'
_cell_volume [665.9095]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1780 0.3918 0.1798 1
Gd Gd1 4 0.0000 0.1037 0.7500 1
B B2 8 0.1808 0.0909 0.5214 1
O O3 8 0.1494 0.2315 0.6339 1
O O4 8 0.1495 0.0982 0.3568 1
O O5 8 0.2391 0.4454 0.9251 1
F F6 8 0.0524 0.1794 0.0414 1
F F7 4 0.0000 0.4782 0.7500 1
] | 2.841 | 0.015 | 0.5354 | 0.021 |
MP | P(HO)3 | data_[P8H24O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3420]
_cell_length_b [12.2521]
_cell_length_c [6.9705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [P(HO)3]
_chemical_formula_sum '[P8 H24 O24]'
_cell_volume [627.0271]
_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
[
P P0 4 0.0028 0.1289 0.9952 1
P P1 4 0.0375 0.3801 0.4670 1
H H2 4 0.0318 0.8458 0.6880 1
H H3 4 0.0409 0.7586 0.1587 1
H H4 4 0.0746 0.4411 0.1656 1
H H5 4 0.1894 0.0120 0.4816 1
H H6 4 0.2022 0.4050 0.5595 1
H H7 4 0.2153 0.6914 0.4364 1
O O8 4 0.0139 0.7402 0.0179 1
O O9 4 0.0560 0.9923 0.4600 1
O O10 4 0.0748 0.3710 0.2469 1
O O11 4 0.0921 0.7873 0.3685 1
O O12 4 0.1024 0.5344 0.0230 1
O O13 4 0.2133 0.1214 0.9650 1
] | 7.159 | 0.008 | 0.764 | 0.0128 |
MP | K3ErSi3(HO5)2 | data_[K12Er4Si12H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2411]
_cell_length_b [13.7490]
_cell_length_c [5.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3ErSi3(HO5)2]
_chemical_formula_sum '[K12 Er4 Si12 H8 O40]'
_cell_volume [1080.3954]
_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 0.1385 0.5138 0.5892 1
K K1 4 0.1255 0.7500 0.9188 1
Er Er2 4 0.0419 0.2500 0.5909 1
Si Si3 8 0.0994 0.1053 0.0917 1
Si Si4 4 0.2457 0.7500 0.4169 1
H H5 8 0.0696 0.5594 0.1134 1
O O6 8 0.0304 0.1320 0.8716 1
O O7 8 0.0466 0.1326 0.3300 1
O O8 8 0.1293 0.5140 0.0913 1
O O9 8 0.2144 0.1535 0.0663 1
O O10 4 0.1242 0.7500 0.4287 1
O O11 4 0.2055 0.2500 0.6682 1
] | 4.917 | 0.0 | 0.6689 | 0.0 |
MP | SmSeClO3 | data_[Sm4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4072]
_cell_length_b [7.1849]
_cell_length_c [9.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmSeClO3]
_chemical_formula_sum '[Sm4 Se4 Cl4 O12]'
_cell_volume [481.9115]
_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
[
Sm Sm0 4 0.1097 0.2500 0.4608 1
Se Se1 4 0.2118 0.2500 0.8687 1
Cl Cl2 4 0.0508 0.7500 0.8202 1
O O3 8 0.1431 0.5749 0.4328 1
O O4 4 0.2471 0.7500 0.1839 1
] | 4.429 | 0.0 | 0.6429 | 0.0 |
MP | Li2Cr3(P2O7)2 | data_[Li2Cr3P4O14]
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 [P-1]
_cell_length_a [6.0920]
_cell_length_b [6.6485]
_cell_length_c [7.4647]
_cell_angle_alpha [75.2707]
_cell_angle_beta [77.5414]
_cell_angle_gamma [71.6982]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr3(P2O7)2]
_chemical_formula_sum '[Li2 Cr3 P4 O14]'
_cell_volume [274.5586]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3853 0.9731 0.3005 1
Cr Cr1 2 0.2195 0.4885 0.3303 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
P P3 2 0.1746 0.7464 0.6674 1
P P4 2 0.3538 0.3206 0.9260 1
O O5 2 0.0018 0.0594 0.2623 1
O O6 2 0.0620 0.6440 0.5563 1
O O7 2 0.2128 0.5709 0.8639 1
O O8 2 0.2411 0.1731 0.8714 1
O O9 2 0.3439 0.2901 0.1372 1
O O10 2 0.3967 0.7114 0.1827 1
O O11 2 0.4056 0.7808 0.5607 1
] | 3.215 | 0.031 | 0.5647 | 0.0374 |
MP | Ca4ThF12 | data_[Ca4Th1F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9702]
_cell_length_b [4.0951]
_cell_length_c [16.1317]
_cell_angle_alpha [90.4118]
_cell_angle_beta [96.3858]
_cell_angle_gamma [117.6131]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4ThF12]
_chemical_formula_sum '[Ca4 Th1 F12]'
_cell_volume [230.4417]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.1358 0.5608 0.7896 1
Ca Ca1 1 0.3598 0.1785 0.5986 1
Ca Ca2 1 0.5926 0.7851 0.4059 1
Ca Ca3 1 0.9456 0.9535 0.9821 1
Th Th4 1 0.7708 0.3491 0.1949 1
F F5 1 0.0507 0.5242 0.6447 1
F F6 1 0.2224 0.5777 0.9342 1
F F7 1 0.2249 0.1481 0.2641 1
F F8 1 0.2900 0.1451 0.4536 1
F F9 1 0.3081 0.5374 0.1237 1
F F10 1 0.4430 0.2162 0.7440 1
F F11 1 0.5573 0.7922 0.2625 1
F F12 1 0.6069 0.2273 0.0365 1
F F13 1 0.6699 0.8330 0.5521 1
F F14 1 0.8306 0.9029 0.8362 1
F F15 1 0.9213 0.4721 0.3530 1
F F16 1 0.9745 0.8969 0.1244 1
] | 5.536 | 0.103 | 0.6987 | 0.095 |
MP | LiPbN | data_[Li4Pb4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3673]
_cell_length_b [3.3634]
_cell_length_c [5.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiPbN]
_chemical_formula_sum '[Li4 Pb4 N4]'
_cell_volume [212.9818]
_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 0.0699 0.2500 0.5315 1
Pb Pb1 4 0.1306 0.2500 0.9999 1
N N2 4 0.0436 0.7500 0.7561 1
] | 0.0 | 0.16 | 0.0 | 0.1324 |
MP | NaTi3FeO8 | data_[Na2Ti6Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4003]
_cell_length_b [3.8430]
_cell_length_c [6.5679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaTi3FeO8]
_chemical_formula_sum '[Na2 Ti6 Fe2 O16]'
_cell_volume [298.8070]
_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 0.4983 0.5000 0.9948 1
Ti Ti1 2 0.1016 0.5000 0.6999 1
Ti Ti2 2 0.2024 0.5000 0.2926 1
Ti Ti3 2 0.3982 0.0000 0.2917 1
Fe Fe4 2 0.2985 0.0000 0.7054 1
O O5 2 0.0585 0.5000 0.3663 1
O O6 2 0.1297 0.5000 0.0109 1
O O7 2 0.1321 0.0000 0.7135 1
O O8 2 0.2350 0.0000 0.3403 1
O O9 2 0.2604 0.5000 0.6463 1
O O10 2 0.3628 0.5000 0.2952 1
O O11 2 0.3767 0.0000 0.0069 1
O O12 2 0.4459 0.0000 0.6361 1
] | 2.084 | 0.014 | 0.4643 | 0.0199 |
MP | ThCl4 | data_[Th4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.5597]
_cell_length_b [8.5597]
_cell_length_c [7.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ThCl4]
_chemical_formula_sum '[Th4 Cl16]'
_cell_volume [564.7940]
_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 0.0000 0.0000 0.0000 1
Cl Cl1 16 0.0000 0.1870 0.3203 1
] | 3.667 | 0.01 | 0.5965 | 0.0152 |
MP | Ba2Ga2S5 | data_[Ba16Ga16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6550]
_cell_length_b [15.0514]
_cell_length_c [8.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Ga2S5]
_chemical_formula_sum '[Ba16 Ga16 S40]'
_cell_volume [1964.5074]
_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 0.1483 0.1293 0.8894 1
Ba Ba1 8 0.1496 0.4179 0.6052 1
Ga Ga2 8 0.0726 0.3046 0.1156 1
Ga Ga3 8 0.1021 0.1256 0.4127 1
S S4 8 0.0388 0.2227 0.5584 1
S S5 8 0.1403 0.3823 0.9626 1
S S6 8 0.1762 0.2102 0.2651 1
S S7 8 0.2077 0.0463 0.5876 1
S S8 4 0.0000 0.0326 0.2500 1
S S9 4 0.0000 0.3996 0.2500 1
] | 2.898 | 0.0 | 0.54 | 0.0 |
MP | Ba7Ti2Nb4O21 | data_[Ba21Ti6Nb12O63]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8612]
_cell_length_b [5.8612]
_cell_length_c [50.1301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba7Ti2Nb4O21]
_chemical_formula_sum '[Ba21 Ti6 Nb12 O63]'
_cell_volume [1491.4252]
_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
[
Ba Ba0 6 0.0000 0.0000 0.1488 1
Ba Ba1 6 0.0000 0.0000 0.2354 1
Ba Ba2 6 0.0000 0.0000 0.3823 1
Ba Ba3 3 0.0000 0.0000 0.0000 1
Ti Ti4 6 0.0000 0.0000 0.0755 1
Nb Nb5 6 0.0000 0.0000 0.3076 1
Nb Nb6 6 0.0000 0.0000 0.4567 1
O O7 18 0.0052 0.5026 0.3801 1
O O8 18 0.0055 0.5028 0.1403 1
O O9 18 0.0105 0.5053 0.7600 1
O O10 9 0.0000 0.5000 0.0000 1
] | 2.532 | 0.002 | 0.5085 | 0.0042 |
MP | Li2NiBO4 | data_[Li8Ni4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4034]
_cell_length_b [5.1160]
_cell_length_c [10.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2NiBO4]
_chemical_formula_sum '[Li8 Ni4 B4 O16]'
_cell_volume [343.5751]
_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 0.0987 0.1508 0.2933 1
Li Li1 4 0.2200 0.1710 0.5695 1
Ni Ni2 4 0.4988 0.6446 0.6542 1
B B3 4 0.1946 0.6777 0.4394 1
O O4 4 0.0519 0.6972 0.8588 1
O O5 4 0.2471 0.0878 0.9213 1
O O6 4 0.2916 0.6928 0.0457 1
O O7 4 0.3819 0.1475 0.2148 1
] | 1.082 | 0.088 | 0.3294 | 0.0842 |
MP | Al2NiO4 | data_[Al8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.1290]
_cell_length_b [8.1730]
_cell_length_c [5.7556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Al2NiO4]
_chemical_formula_sum '[Al8 Ni4 O16]'
_cell_volume [273.0003]
_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 0.2506 0.2491 0.0013 1
Ni Ni1 4 0.4968 0.3778 0.7487 1
O O2 16 0.0047 0.2652 0.5343 1
] | 3.522 | 0.024 | 0.5867 | 0.0305 |
MP | Sr2DySbO6 | data_[Sr4Dy2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8682]
_cell_length_b [5.9236]
_cell_length_c [10.1698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2DySbO6]
_chemical_formula_sum '[Sr4 Dy2 Sb2 O12]'
_cell_volume [289.5071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2418 0.0330 0.2495 1
Dy Dy1 2 0.5000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1557 0.2263 0.9583 1
O O4 4 0.2329 0.7005 0.9605 1
O O5 4 0.3123 0.0210 0.7357 1
] | 3.664 | 0.0 | 0.5963 | 0.0 |
MP | V4CrCoO12 | data_[V8Cr2Co2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0016]
_cell_length_b [9.0831]
_cell_length_c [5.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4CrCoO12]
_chemical_formula_sum '[V8 Cr2 Co2 O24]'
_cell_volume [495.9053]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2005 0.4072 0.9843 1
V V1 4 0.2051 0.5948 0.4931 1
Cr Cr2 2 0.0000 0.0835 0.0000 1
Co Co3 2 0.0000 0.9152 0.5000 1
O O4 4 0.1081 0.0796 0.3699 1
O O5 4 0.1145 0.9216 0.9042 1
O O6 4 0.1329 0.4943 0.6947 1
O O7 4 0.1400 0.2295 0.9630 1
O O8 4 0.1411 0.5056 0.1930 1
O O9 4 0.1418 0.7682 0.4671 1
] | 0.092 | 0.085 | 0.0604 | 0.082 |
MP | HeSiO2 | data_[He12Si12O24]
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
He 4.16 1.4 0.0000
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.1911]
_cell_length_b [5.1911]
_cell_length_c [25.9300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [HeSiO2]
_chemical_formula_sum '[He12 Si12 O24]'
_cell_volume [605.1305]
_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
[
He He0 12 0.0000 0.0000 0.1800 1
Si Si1 12 0.0000 0.0000 0.0624 1
O O2 18 0.0000 0.4439 0.7500 1
O O3 6 0.0000 0.0000 0.0000 1
] | 6.547 | 0.026 | 0.7412 | 0.0325 |
MP | K2PdBr3Cl | data_[K4Pd2Br6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3769]
_cell_length_b [10.5154]
_cell_length_c [10.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [K2PdBr3Cl]
_chemical_formula_sum '[K4 Pd2 Br6 Cl2]'
_cell_volume [486.1959]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.5000 0.2446 0.7499 1
Pd Pd1 2 0.0000 0.0000 0.9976 1
Br Br2 4 0.0000 0.2345 0.9984 1
Br Br3 2 0.0000 0.0000 0.2303 1
Cl Cl4 2 0.0000 0.0000 0.7755 1
] | 1.353 | 0.003 | 0.3727 | 0.0058 |
MP | ZrTi(PbO3)2 | data_[Zr3Ti3Pb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7970]
_cell_length_b [5.7970]
_cell_length_c [14.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrTi(PbO3)2]
_chemical_formula_sum '[Zr3 Ti3 Pb6 O18]'
_cell_volume [420.6364]
_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
[
Zr Zr0 3 0.0000 0.0000 0.9871 1
Ti Ti1 3 0.0000 0.0000 0.4868 1
Pb Pb2 3 0.0000 0.0000 0.2190 1
Pb Pb3 3 0.0000 0.0000 0.7160 1
O O4 9 0.0199 0.5100 0.2511 1
O O5 9 0.1672 0.8328 0.0900 1
] | 2.623 | 0.033 | 0.5167 | 0.0392 |
MP | TiCo(PO4)2 | data_[Ti2Co2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9336]
_cell_length_b [5.9720]
_cell_length_c [9.9757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiCo(PO4)2]
_chemical_formula_sum '[Ti2 Co2 P4 O16]'
_cell_volume [293.8929]
_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 0.4726 0.7500 0.2756 1
Co Co1 2 0.0350 0.7500 0.7722 1
P P2 2 0.1046 0.2500 0.8999 1
P P3 2 0.4410 0.2500 0.4016 1
O O4 4 0.2561 0.0531 0.8259 1
O O5 4 0.2999 0.0447 0.3296 1
O O6 2 0.1428 0.2500 0.0493 1
O O7 2 0.1990 0.7500 0.1407 1
O O8 2 0.2542 0.7500 0.6078 1
O O9 2 0.3577 0.2500 0.5520 1
] | 1.896 | 0.034 | 0.4434 | 0.0402 |
MP | SrV2(PO5)2 | data_[Sr8V16P16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.0124]
_cell_length_b [16.2229]
_cell_length_c [7.3529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [SrV2(PO5)2]
_chemical_formula_sum '[Sr8 V16 P16 O80]'
_cell_volume [1432.9076]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0031 1
V V1 16 0.1136 0.3802 0.8946 1
P P2 16 0.0003 0.2906 0.5078 1
O O3 16 0.0008 0.4145 0.0097 1
O O4 16 0.0115 0.3488 0.6739 1
O O5 16 0.0135 0.1530 0.8385 1
O O6 16 0.1030 0.2670 0.0194 1
O O7 16 0.1053 0.2347 0.4957 1
] | 1.828 | 0.003 | 0.4355 | 0.0058 |
MP | Sr2FeMoO6 | data_[Sr20Fe10Mo10O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.6652]
_cell_length_b [40.0860]
_cell_length_c [5.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Sr2FeMoO6]
_chemical_formula_sum '[Sr20 Fe10 Mo10 O60]'
_cell_volume [1288.0413]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0486 0.5000 1
Sr Sr1 1 0.0000 0.1517 0.5000 1
Sr Sr2 1 0.0000 0.2505 0.5000 1
Sr Sr3 1 0.0000 0.3500 0.5000 1
Sr Sr4 1 0.0000 0.4500 0.5000 1
Sr Sr5 1 0.0000 0.5497 0.5000 1
Sr Sr6 1 0.0000 0.6493 0.5000 1
Sr Sr7 1 0.0000 0.7480 0.5000 1
Sr Sr8 1 0.0000 0.8503 0.5000 1
Sr Sr9 1 0.0000 0.9511 0.5000 1
Sr Sr10 1 0.5000 0.0496 0.0000 1
Sr Sr11 1 0.5000 0.1513 0.0000 1
Sr Sr12 1 0.5000 0.2503 0.0000 1
Sr Sr13 1 0.5000 0.3500 0.0000 1
Sr Sr14 1 0.5000 0.4499 0.0000 1
Sr Sr15 1 0.5000 0.5498 0.0000 1
Sr Sr16 1 0.5000 0.6493 0.0000 1
Sr Sr17 1 0.5000 0.7483 0.0000 1
Sr Sr18 1 0.5000 0.8504 0.0000 1
Sr Sr19 1 0.5000 0.9511 0.0000 1
Fe Fe20 1 0.0000 0.2004 0.0000 1
Fe Fe21 1 0.0000 0.4000 0.0000 1
Fe Fe22 1 0.0000 0.5996 0.0000 1
Fe Fe23 1 0.0000 0.8008 0.0000 1
Fe Fe24 1 0.0000 0.8988 0.0000 1
Fe Fe25 1 0.5000 0.0012 0.5000 1
Fe Fe26 1 0.5000 0.0988 0.5000 1
Fe Fe27 1 0.5000 0.3001 0.5000 1
Fe Fe28 1 0.5000 0.4999 0.5000 1
Fe Fe29 1 0.5000 0.6996 0.5000 1
Mo Mo30 1 0.0000 0.1012 0.0000 1
Mo Mo31 1 0.0000 0.3002 0.0000 1
Mo Mo32 1 0.0000 0.4999 0.0000 1
Mo Mo33 1 0.0000 0.6995 0.0000 1
Mo Mo34 1 0.0000 0.9991 0.0000 1
Mo Mo35 1 0.5000 0.2003 0.5000 1
Mo Mo36 1 0.5000 0.4000 0.5000 1
Mo Mo37 1 0.5000 0.5996 0.5000 1
Mo Mo38 1 0.5000 0.7992 0.5000 1
Mo Mo39 1 0.5000 0.9012 0.5000 1
O O40 2 0.2053 0.0996 0.2736 1
O O41 2 0.2112 0.6992 0.2883 1
O O42 2 0.2113 0.9999 0.7158 1
O O43 2 0.2123 0.4000 0.7147 1
O O44 2 0.2128 0.5997 0.7152 1
O O45 2 0.2134 0.4999 0.2876 1
O O46 2 0.2134 0.3002 0.2873 1
O O47 2 0.2136 0.2007 0.7147 1
O O48 2 0.2170 0.7996 0.7015 1
O O49 2 0.2218 0.9010 0.2925 1
O O50 2 0.2852 0.9008 0.7860 1
O O51 2 0.2861 0.5997 0.2128 1
O O52 2 0.2865 0.1010 0.7843 1
O O53 2 0.2865 0.4000 0.2123 1
O O54 2 0.2867 0.9996 0.2127 1
O O55 2 0.2871 0.2004 0.2146 1
O O56 2 0.2874 0.3001 0.7851 1
O O57 2 0.2876 0.4999 0.7854 1
O O58 2 0.2882 0.6993 0.7870 1
O O59 2 0.2961 0.7996 0.2055 1
O O60 1 0.0000 0.0489 0.0000 1
O O61 1 0.0000 0.1503 0.0000 1
O O62 1 0.0000 0.2517 0.0000 1
O O63 1 0.0000 0.3486 0.0000 1
O O64 1 0.0000 0.4515 0.0000 1
O O65 1 0.0000 0.5484 0.0000 1
O O66 1 0.0000 0.6512 0.0000 1
O O67 1 0.0000 0.7486 0.0000 1
O O68 1 0.0000 0.8499 0.0000 1
O O69 1 0.0000 0.9506 0.0000 1
O O70 1 0.5000 0.0505 0.5000 1
O O71 1 0.5000 0.1514 0.5000 1
O O72 1 0.5000 0.2487 0.5000 1
O O73 1 0.5000 0.3515 0.5000 1
O O74 1 0.5000 0.4484 0.5000 1
O O75 1 0.5000 0.5514 0.5000 1
O O76 1 0.5000 0.6482 0.5000 1
O O77 1 0.5000 0.7497 0.5000 1
O O78 1 0.5000 0.8502 0.5000 1
O O79 1 0.5000 0.9505 0.5000 1
] | 0.417 | 0.002 | 0.1817 | 0.0042 |
MP | ThMo2O9 | data_[Th4Mo8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4096]
_cell_length_b [10.6855]
_cell_length_c [9.8076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThMo2O9]
_chemical_formula_sum '[Th4 Mo8 O36]'
_cell_volume [775.1947]
_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 0.2733 0.5396 0.7609 1
Mo Mo1 4 0.2064 0.5971 0.1790 1
Mo Mo2 4 0.3794 0.2318 0.9985 1
O O3 4 0.0489 0.0136 0.7410 1
O O4 4 0.1370 0.6134 0.5399 1
O O5 4 0.1506 0.7478 0.7370 1
O O6 4 0.2001 0.5876 0.9966 1
O O7 4 0.2433 0.1167 0.0796 1
O O8 4 0.2504 0.1643 0.3866 1
O O9 4 0.4316 0.5608 0.2444 1
O O10 4 0.4454 0.6548 0.5917 1
O O11 4 0.4882 0.1702 0.6253 1
] | 0.83 | 0.16 | 0.2822 | 0.1324 |
MP | Ba(HO)2 | data_[Ba20H40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [7.2207]
_cell_length_b [11.1202]
_cell_length_c [18.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(HO)2]
_chemical_formula_sum '[Ba20 H40 O40]'
_cell_volume [1344.7320]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0585 0.1699 0.9885 1
Ba Ba1 4 0.1870 0.6775 0.7530 1
Ba Ba2 4 0.2056 0.0205 0.6249 1
Ba Ba3 4 0.4233 0.6693 0.9916 1
Ba Ba4 4 0.4647 0.0236 0.8761 1
H H5 4 0.0156 0.7094 0.3621 1
H H6 4 0.0304 0.5610 0.2727 1
H H7 4 0.1505 0.5527 0.4274 1
H H8 4 0.1788 0.2069 0.3596 1
H H9 4 0.2089 0.0474 0.4261 1
H H10 4 0.2109 0.0795 0.1690 1
H H11 4 0.3169 0.2123 0.7540 1
H H12 4 0.3476 0.0690 0.3342 1
H H13 4 0.3909 0.7404 0.1550 1
H H14 4 0.4148 0.2427 0.1526 1
O O15 4 0.0446 0.7078 0.8807 1
O O16 4 0.1312 0.5760 0.2506 1
O O17 4 0.1450 0.0086 0.1388 1
O O18 4 0.1852 0.0586 0.4756 1
O O19 4 0.2145 0.2092 0.8732 1
O O20 4 0.2687 0.7217 0.1079 1
O O21 4 0.2705 0.5528 0.4771 1
O O22 4 0.3964 0.5018 0.8677 1
O O23 4 0.4366 0.1779 0.7499 1
O O24 4 0.4394 0.2161 0.1052 1
] | 3.925 | 0.012 | 0.6131 | 0.0176 |
MP | VCrMoO7 | data_[V2Cr2Mo2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6401]
_cell_length_b [6.7549]
_cell_length_c [8.0210]
_cell_angle_alpha [96.0178]
_cell_angle_beta [90.0378]
_cell_angle_gamma [101.4060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VCrMoO7]
_chemical_formula_sum '[V2 Cr2 Mo2 O14]'
_cell_volume [297.8279]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3087 0.2387 0.6633 1
Cr Cr1 2 0.1703 0.6880 0.5955 1
Mo Mo2 2 0.2975 0.2128 0.1095 1
O O3 2 0.0677 0.3170 0.2197 1
O O4 2 0.1060 0.3773 0.5760 1
O O5 2 0.2030 0.9881 0.6123 1
O O6 2 0.2221 0.9513 0.1005 1
O O7 2 0.3349 0.2941 0.8910 1
O O8 2 0.4138 0.6928 0.4177 1
O O9 2 0.4273 0.7060 0.7682 1
] | 2.243 | 0.012 | 0.4808 | 0.0176 |
MP | Sm2ZnSb3 | data_[Sm2Zn1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [11.3779]
_cell_length_b [11.3779]
_cell_length_c [39.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2ZnSb3]
_chemical_formula_sum '[Sm2 Zn1 Sb3]'
_cell_volume [5136.9330]
_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
[
Sm Sm0 2 0.5000 0.5000 0.2417 1
Zn Zn1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3093 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.142 | 2.796 | 0.0839 | 0.7668 |
MP | Li2MgBr4 | data_[Li8Mg4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.9453]
_cell_length_b [7.9654]
_cell_length_c [10.6332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2MgBr4]
_chemical_formula_sum '[Li8 Mg4 Br16]'
_cell_volume [672.9539]
_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
Li Li1 4 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
Br Br3 8 0.0000 0.0143 0.2538 1
Br Br4 8 0.2420 0.2500 0.5039 1
] | 3.685 | 0.069 | 0.5977 | 0.0698 |
MP | CaC2 | data_[Ca4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6280]
_cell_length_b [4.1612]
_cell_length_c [7.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca4 C8]'
_cell_volume [196.2908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1772 0.7500 1
C C1 8 0.2202 0.3584 0.4388 1
] | 2.038 | 0.015 | 0.4593 | 0.021 |
MP | Li2Mn7F18 | data_[Li2Mn7F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2261]
_cell_length_b [7.6698]
_cell_length_c [7.9059]
_cell_angle_alpha [96.3175]
_cell_angle_beta [93.2563]
_cell_angle_gamma [117.0249]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn7F18]
_chemical_formula_sum '[Li2 Mn7 F18]'
_cell_volume [385.1184]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3654 0.8500 0.5720 1
Mn Mn1 2 0.1855 0.3945 0.2128 1
Mn Mn2 2 0.2173 0.8879 0.1773 1
Mn Mn3 2 0.3833 0.2673 0.8737 1
Mn Mn4 1 0.0000 0.0000 0.5000 1
F F5 2 0.0646 0.2607 0.4006 1
F F6 2 0.0757 0.7447 0.9285 1
F F7 2 0.0801 0.1389 0.7523 1
F F8 2 0.1623 0.6462 0.3019 1
F F9 2 0.2765 0.1670 0.1070 1
F F10 2 0.3106 0.5052 0.0049 1
F F11 2 0.3160 0.0329 0.4489 1
F F12 2 0.4590 0.0384 0.7982 1
F F13 2 0.4689 0.5454 0.3160 1
] | 0.73 | 0.074 | 0.261 | 0.0737 |
MP | Li2Mn(FeO3)2 | data_[Li6Mn3Fe6O18]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7019]
_cell_length_b [6.7379]
_cell_length_c [8.4211]
_cell_angle_alpha [71.0740]
_cell_angle_beta [70.7417]
_cell_angle_gamma [83.0726]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn(FeO3)2]
_chemical_formula_sum '[Li6 Mn3 Fe6 O18]'
_cell_volume [339.5410]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1679 0.5024 0.3288 1
Li Li1 2 0.1681 0.8257 0.0025 1
Li Li2 2 0.5000 0.8270 0.6685 1
Mn Mn3 2 0.1682 0.4991 0.8337 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
Fe Fe5 2 0.1633 0.8379 0.4984 1
Fe Fe6 2 0.1683 0.1579 0.1679 1
Fe Fe7 2 0.4971 0.1659 0.8354 1
O O8 2 0.1370 0.4944 0.0783 1
O O9 2 0.1563 0.1566 0.4070 1
O O10 2 0.1581 0.7988 0.7551 1
O O11 2 0.1769 0.1937 0.9215 1
O O12 2 0.1852 0.8379 0.2494 1
O O13 2 0.1872 0.5132 0.5910 1
O O14 2 0.4800 0.4934 0.7364 1
O O15 2 0.4807 0.8053 0.4226 1
O O16 2 0.4915 0.1460 0.0862 1
] | 0.872 | 0.071 | 0.2906 | 0.0714 |
MP | PbCN2 | data_[Pb4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6010]
_cell_length_b [12.1064]
_cell_length_c [3.9048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PbCN2]
_chemical_formula_sum '[Pb4 C4 N8]'
_cell_volume [264.7719]
_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
[
Pb Pb0 4 0.1131 0.1341 0.9944 1
C C1 4 0.1206 0.3988 0.4625 1
N N2 4 0.0762 0.6453 0.9692 1
N N3 4 0.1736 0.9392 0.9589 1
] | 1.73 | 0.003 | 0.4236 | 0.0058 |
MP | CoSn3F6 | data_[Co1Sn3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.6215]
_cell_length_b [12.9972]
_cell_length_c [22.0271]
_cell_angle_alpha [89.5433]
_cell_angle_beta [82.6546]
_cell_angle_gamma [61.2711]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoSn3F6]
_chemical_formula_sum '[Co1 Sn3 F6]'
_cell_volume [3136.6552]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.0000 0.0000 0.5000 1
Sn Sn2 1 0.0000 0.5000 0.0000 1
Sn Sn3 1 0.5000 0.0000 0.0000 1
F F4 2 0.0051 0.4006 0.9263 1
F F5 2 0.0704 0.0049 0.4107 1
F F6 2 0.3935 0.9203 0.9958 1
] | 0.461 | 1.214 | 0.1943 | 0.5067 |
MP | K5InO4 | data_[K80In16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [13.4597]
_cell_length_b [16.9145]
_cell_length_c [17.0977]
_cell_angle_alpha [114.1484]
_cell_angle_beta [112.9789]
_cell_angle_gamma [90.2573]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K5InO4]
_chemical_formula_sum '[K80 In16 O64]'
_cell_volume [3206.9787]
_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
[
K K0 2 0.0005 0.9167 0.5231 1
K K1 2 0.0049 0.6062 0.8423 1
K K2 2 0.0075 0.6060 0.0329 1
K K3 2 0.0090 0.8016 0.8541 1
K K4 2 0.0214 0.9470 0.0593 1
K K5 2 0.0323 0.4355 0.3717 1
K K6 2 0.0336 0.6193 0.2435 1
K K7 2 0.0739 0.8634 0.3445 1
K K8 2 0.1034 0.0095 0.7690 1
K K9 2 0.1052 0.2133 0.8852 1
K K10 2 0.1101 0.1081 0.2799 1
K K11 2 0.1332 0.7561 0.7009 1
K K12 2 0.1693 0.2671 0.1004 1
K K13 2 0.1710 0.2735 0.7178 1
K K14 2 0.1771 0.5115 0.5987 1
K K15 2 0.2087 0.6392 0.4800 1
K K16 2 0.2111 0.4872 0.7864 1
K K17 2 0.2203 0.3086 0.4459 1
K K18 2 0.2529 0.8464 0.9956 1
K K19 2 0.2578 0.6710 0.0219 1
K K20 2 0.2683 0.8653 0.5460 1
K K21 2 0.2717 0.1893 0.5474 1
K K22 2 0.2763 0.7127 0.3546 1
K K23 2 0.2879 0.9834 0.3930 1
K K24 2 0.2972 0.0219 0.2196 1
K K25 2 0.3110 0.5210 0.2131 1
K K26 2 0.3160 0.9445 0.8580 1
K K27 2 0.3192 0.2360 0.2824 1
K K28 2 0.3477 0.2359 0.8911 1
K K29 2 0.4034 0.3336 0.1240 1
K K30 2 0.4140 0.3657 0.7761 1
K K31 2 0.4140 0.4549 0.6482 1
K K32 2 0.4164 0.7474 0.2558 1
K K33 2 0.4174 0.6492 0.6661 1
K K34 2 0.4550 0.8742 0.7462 1
K K35 2 0.4655 0.5737 0.9703 1
K K36 2 0.4720 0.0504 0.6109 1
K K37 2 0.4821 0.5913 0.4933 1
K K38 2 0.4837 0.1246 0.0292 1
K K39 2 0.4865 0.8862 0.1612 1
In In40 2 0.0307 0.2987 0.5232 1
In In41 2 0.1558 0.8213 0.1612 1
In In42 2 0.2448 0.0569 0.0242 1
In In43 2 0.2526 0.0732 0.6664 1
In In44 2 0.2533 0.4601 0.9871 1
In In45 2 0.2603 0.4397 0.3462 1
In In46 2 0.3283 0.6881 0.8417 1
In In47 2 0.4859 0.2018 0.4842 1
O O48 2 0.0350 0.1892 0.4055 1
O O49 2 0.0417 0.6071 0.5203 1
O O50 2 0.0570 0.7454 0.4175 1
O O51 2 0.0617 0.7674 0.0106 1
O O52 2 0.0966 0.9351 0.2238 1
O O53 2 0.1129 0.5058 0.9204 1
O O54 2 0.1275 0.7320 0.2101 1
O O55 2 0.1293 0.1207 0.7088 1
O O56 2 0.1367 0.9443 0.8978 1
O O57 2 0.1477 0.3220 0.2807 1
O O58 2 0.1577 0.6551 0.7999 1
O O59 2 0.1682 0.1010 0.1175 1
O O60 2 0.1801 0.5321 0.3044 1
O O61 2 0.1932 0.0094 0.5169 1
O O62 2 0.1993 0.3549 0.6183 1
O O63 2 0.2113 0.3749 0.0355 1
O O64 2 0.2761 0.1564 0.9884 1
O O65 2 0.3076 0.4883 0.4952 1
O O66 2 0.3193 0.1500 0.3897 1
O O67 2 0.3208 0.3966 0.8900 1
O O68 2 0.3215 0.9871 0.7252 1
O O69 2 0.3216 0.8618 0.1956 1
O O70 2 0.3585 0.7793 0.7942 1
O O71 2 0.3766 0.1833 0.7197 1
O O72 2 0.3768 0.5709 0.1003 1
O O73 2 0.3831 0.5729 0.7829 1
O O74 2 0.3913 0.0079 0.0744 1
O O75 2 0.3945 0.4110 0.3106 1
O O76 2 0.4250 0.7441 0.9905 1
O O77 2 0.4259 0.8850 0.4685 1
O O78 2 0.4309 0.7511 0.5769 1
O O79 2 0.4989 0.6856 0.3916 1
] | 2.236 | 0.0 | 0.4801 | 0.0 |
MP | K3Gd3(PS4)4 | data_[K12Gd12P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2312]
_cell_length_b [11.7953]
_cell_length_c [14.7473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Gd3(PS4)4]
_chemical_formula_sum '[K12 Gd12 P16 S64]'
_cell_volume [2823.0126]
_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 0.2078 0.1797 0.8369 1
K K1 4 0.0000 0.0000 0.0000 1
Gd Gd2 8 0.1304 0.3840 0.5118 1
Gd Gd3 4 0.0000 0.2492 0.2500 1
P P4 8 0.0807 0.3180 0.0234 1
P P5 8 0.1852 0.1465 0.3614 1
S S6 8 0.0053 0.2648 0.9187 1
S S7 8 0.0194 0.4352 0.1042 1
S S8 8 0.0915 0.0524 0.3054 1
S S9 8 0.1105 0.1865 0.1074 1
S S10 8 0.1578 0.3143 0.3289 1
S S11 8 0.1837 0.3956 0.9743 1
S S12 8 0.1871 0.1344 0.5004 1
S S13 8 0.2018 0.3963 0.6870 1
] | 1.499 | 0.0 | 0.3935 | 0.0 |
MP | Li3MnSi2O7 | data_[Li3Mn1Si2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6653]
_cell_length_b [5.3534]
_cell_length_c [6.7593]
_cell_angle_alpha [99.3443]
_cell_angle_beta [90.8518]
_cell_angle_gamma [115.6299]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnSi2O7]
_chemical_formula_sum '[Li3 Mn1 Si2 O7]'
_cell_volume [149.4989]
_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 0.2844 0.5697 0.8322 1
Li Li1 1 0.7139 0.4226 0.1509 1
Li Li2 1 0.8374 0.7045 0.5517 1
Mn Mn3 1 0.0006 0.0071 0.0118 1
Si Si4 1 0.4384 0.8418 0.2893 1
Si Si5 1 0.5846 0.1551 0.7125 1
O O6 1 0.1350 0.7499 0.1173 1
O O7 1 0.3402 0.9821 0.5027 1
O O8 1 0.3718 0.2313 0.8867 1
O O9 1 0.5138 0.5877 0.3242 1
O O10 1 0.6880 0.9196 0.7850 1
O O11 1 0.7501 0.0878 0.2082 1
O O12 1 0.8828 0.4406 0.6896 1
] | 1.175 | 0.098 | 0.345 | 0.0914 |
MP | FeOF | data_[Fe16O16F16]
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 [P-1]
_cell_length_a [6.2098]
_cell_length_b [9.4778]
_cell_length_c [9.4795]
_cell_angle_alpha [89.6264]
_cell_angle_beta [89.6957]
_cell_angle_gamma [89.8878]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe16 O16 F16]'
_cell_volume [557.8998]
_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
[
Fe Fe0 2 0.0007 0.7486 0.2485 1
Fe Fe1 2 0.0182 0.2606 0.2407 1
Fe Fe2 2 0.2258 0.0107 0.0105 1
Fe Fe3 2 0.2261 0.4904 0.4905 1
Fe Fe4 2 0.2333 0.4816 0.9842 1
Fe Fe5 2 0.2690 0.9837 0.4803 1
Fe Fe6 2 0.4839 0.2403 0.2595 1
Fe Fe7 2 0.4986 0.2495 0.7497 1
O O8 2 0.0000 0.1008 0.9010 1
O O9 2 0.0007 0.5993 0.3992 1
O O10 2 0.0041 0.5962 0.9036 1
O O11 2 0.2517 0.3467 0.3472 1
O O12 2 0.2526 0.1534 0.1540 1
O O13 2 0.2561 0.8393 0.3379 1
O O14 2 0.2596 0.3396 0.8400 1
O O15 2 0.4948 0.9035 0.5964 1
F F16 2 0.0046 0.9045 0.5958 1
F F17 2 0.2506 0.1474 0.6462 1
F F18 2 0.2524 0.8470 0.8472 1
F F19 2 0.2527 0.6533 0.6535 1
F F20 2 0.2628 0.6449 0.1456 1
F F21 2 0.4959 0.5969 0.9034 1
F F22 2 0.4994 0.4052 0.5950 1
F F23 2 0.4996 0.0947 0.9049 1
] | 1.303 | 0.094 | 0.3652 | 0.0886 |
MP | Al3Pb5F19 | data_[Al24Pb40F152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [20.4794]
_cell_length_b [20.4794]
_cell_length_c [7.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Al3Pb5F19]
_chemical_formula_sum '[Al24 Pb40 F152]'
_cell_volume [3066.6854]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0831 0.2585 0.9908 1
Al Al1 8 0.0847 0.7588 0.4944 1
Al Al2 4 0.0000 0.0000 0.2531 1
Al Al3 2 0.0000 0.5000 0.2520 1
Al Al4 2 0.0000 0.5000 0.7572 1
Pb Pb5 8 0.0763 0.3600 0.4939 1
Pb Pb6 8 0.0767 0.6646 0.9888 1
Pb Pb7 8 0.0792 0.1615 0.5055 1
Pb Pb8 8 0.0811 0.8615 0.9976 1
Pb Pb9 8 0.2322 0.2574 0.2458 1
F F10 8 0.0021 0.2587 0.4678 1
F F11 8 0.0027 0.7634 0.0221 1
F F12 8 0.0312 0.5834 0.2595 1
F F13 8 0.0324 0.0820 0.7533 1
F F14 8 0.0326 0.0831 0.2467 1
F F15 8 0.0372 0.5801 0.7499 1
F F16 8 0.0595 0.3169 0.8170 1
F F17 8 0.0672 0.8205 0.6660 1
F F18 8 0.0781 0.3236 0.1612 1
F F19 8 0.0810 0.8240 0.3241 1
F F20 8 0.0960 0.6945 0.6638 1
F F21 8 0.0971 0.1933 0.8265 1
F F22 8 0.1097 0.6983 0.3191 1
F F23 8 0.1112 0.2001 0.1687 1
F F24 8 0.1441 0.2695 0.4936 1
F F25 8 0.1491 0.7705 0.9916 1
F F26 8 0.1688 0.2836 0.9591 1
F F27 8 0.1726 0.7787 0.5148 1
F F28 2 0.0000 0.0000 0.0000 1
F F29 2 0.0000 0.0000 0.5000 1
F F30 2 0.0000 0.5000 0.0049 1
F F31 2 0.0000 0.5000 0.5042 1
] | 5.103 | 0.007 | 0.6782 | 0.0115 |
MP | BaYI5 | data_[Ba4Y4I20]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.4556]
_cell_length_b [21.9445]
_cell_length_c [7.8106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaYI5]
_chemical_formula_sum '[Ba4 Y4 I20]'
_cell_volume [1104.3296]
_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 0.3278 0.2500 1
Y Y1 4 0.0000 0.0772 0.2500 1
I I2 8 0.0052 0.1895 0.9973 1
I I3 8 0.2436 0.0320 0.5966 1
I I4 4 0.0000 0.3696 0.7500 1
] | 2.194 | 0.099 | 0.4758 | 0.0922 |
MP | Sr10Sm6Al6Si30N54O7 | data_[Sr40Sm24Al24Si120N216O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [17.0744]
_cell_length_b [33.5424]
_cell_length_c [9.9685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Sr10Sm6Al6Si30N54O7]
_chemical_formula_sum '[Sr40 Sm24 Al24 Si120 N216 O28]'
_cell_volume [5709.1286]
_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 16 0.1645 0.1514 0.3286 1
Sr Sr1 8 0.0000 0.1470 0.8259 1
Sr Sr2 8 0.1609 0.0000 0.8218 1
Sr Sr3 4 0.0000 0.0000 0.1370 1
Sr Sr4 4 0.0000 0.0000 0.5082 1
Sm Sm5 8 0.0000 0.1931 0.1424 1
Sm Sm6 8 0.0000 0.1962 0.5141 1
Sm Sm7 8 0.2500 0.2500 0.0584 1
Al Al8 16 0.1765 0.0898 0.8245 1
Al Al9 8 0.0000 0.0539 0.8141 1
Si Si10 16 0.0884 0.4103 0.5719 1
Si Si11 16 0.0891 0.0953 0.5726 1
Si Si12 16 0.0911 0.2642 0.3115 1
Si Si13 16 0.1542 0.0476 0.3232 1
Si Si14 16 0.1601 0.1685 0.9814 1
Si Si15 16 0.1734 0.1709 0.6651 1
Si Si16 16 0.2469 0.0486 0.5774 1
Si Si17 8 0.0000 0.0965 0.3208 1
N N18 16 0.0846 0.0801 0.4015 1
N N19 16 0.0866 0.0696 0.9123 1
N N20 16 0.0929 0.1404 0.0702 1
N N21 16 0.0955 0.1469 0.5824 1
N N22 16 0.1083 0.2133 0.9653 1
N N23 16 0.1583 0.2208 0.6959 1
N N24 16 0.1649 0.0707 0.6510 1
N N25 16 0.1665 0.0675 0.1595 1
N N26 16 0.1807 0.1455 0.8229 1
N N27 16 0.2434 0.0588 0.4042 1
N N28 16 0.2458 0.1743 0.0648 1
N N29 8 0.0000 0.0765 0.1593 1
N N30 8 0.0000 0.0791 0.6450 1
N N31 8 0.0000 0.2248 0.7403 1
N N32 8 0.1150 0.0000 0.3321 1
N N33 8 0.2445 0.0000 0.6123 1
O O34 16 0.0900 0.2144 0.3318 1
O O35 8 0.0000 0.1453 0.3249 1
O O36 4 0.0000 0.0000 0.7846 1
] | 2.916 | 0.002 | 0.5415 | 0.0042 |
MP | Rb2ErCl5 | data_[Rb8Er4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5625]
_cell_length_b [7.4357]
_cell_length_c [14.9666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2ErCl5]
_chemical_formula_sum '[Rb8 Er4 Cl20]'
_cell_volume [1064.1844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0236 0.7500 0.2123 1
Rb Rb1 4 0.1641 0.2500 0.4167 1
Er Er2 4 0.1789 0.2500 0.0654 1
Cl Cl3 8 0.1649 0.0067 0.6186 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0191 0.2500 0.2040 1
Cl Cl6 4 0.2125 0.7500 0.4038 1
] | 4.626 | 0.006 | 0.6537 | 0.0101 |
MP | TaGaTc2 | data_[Ta2Ga2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4982]
_cell_length_b [10.8504]
_cell_length_c [15.3472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaGaTc2]
_chemical_formula_sum '[Ta2 Ga2 Tc4]'
_cell_volume [1581.6685]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2357 0.5000 0.5000 1
] | 0.31 | 3.681 | 0.1481 | 0.8617 |
MP | LiFe5P3O13 | data_[Li2Fe10P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3837]
_cell_length_b [8.5538]
_cell_length_c [9.7283]
_cell_angle_alpha [85.7645]
_cell_angle_beta [88.6560]
_cell_angle_gamma [89.8854]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe5P3O13]
_chemical_formula_sum '[Li2 Fe10 P6 O26]'
_cell_volume [529.6180]
_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 0.2388 0.4070 0.5538 1
Fe Fe1 2 0.0014 0.1280 0.2236 1
Fe Fe2 2 0.2507 0.5752 0.8989 1
Fe Fe3 2 0.2518 0.8484 0.0974 1
Fe Fe4 2 0.2561 0.7864 0.4351 1
Fe Fe5 2 0.4928 0.8719 0.7769 1
P P6 2 0.2476 0.1079 0.5197 1
P P7 2 0.2509 0.1763 0.9042 1
P P8 2 0.2540 0.4725 0.2462 1
O O9 2 0.0509 0.1063 0.8436 1
O O10 2 0.0532 0.3705 0.2434 1
O O11 2 0.0563 0.2130 0.5430 1
O O12 2 0.2396 0.8036 0.8983 1
O O13 2 0.2485 0.3528 0.8733 1
O O14 2 0.2490 0.9514 0.6119 1
O O15 2 0.2512 0.0511 0.3668 1
O O16 2 0.2518 0.5553 0.3855 1
O O17 2 0.2567 0.1252 0.0620 1
O O18 2 0.2573 0.5985 0.1226 1
O O19 2 0.4337 0.2174 0.5393 1
O O20 2 0.4518 0.1087 0.8357 1
O O21 2 0.4551 0.3701 0.2380 1
] | 2.98 | 0.053 | 0.5466 | 0.0569 |
MP | Rb2NaCo(CN)6 | data_[Rb4Na2Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3424]
_cell_length_b [7.7298]
_cell_length_c [12.8634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2NaCo(CN)6]
_chemical_formula_sum '[Rb4 Na2 Co2 C12 N12]'
_cell_volume [602.8058]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2710 0.0657 0.7507 1
Na Na1 2 0.5000 0.0000 0.5000 1
Co Co2 2 0.0000 0.0000 0.0000 1
C C3 4 0.1009 0.0195 0.1697 1
C C4 4 0.1701 0.7012 0.5384 1
C C5 4 0.2390 0.1342 0.0312 1
N N6 4 0.1655 0.0340 0.2763 1
N N7 4 0.2786 0.6738 0.0630 1
N N8 4 0.3899 0.2180 0.0523 1
] | 4.338 | 0.067 | 0.6378 | 0.0682 |
MP | Tb2MnNiO6 | data_[Tb4Mn2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2936]
_cell_length_b [5.6057]
_cell_length_c [9.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2MnNiO6]
_chemical_formula_sum '[Tb4 Mn2 Ni2 O12]'
_cell_volume [225.4601]
_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
[
Tb Tb0 4 0.2302 0.0700 0.2489 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1510 0.1890 0.9482 1
O O4 4 0.2591 0.7075 0.9440 1
O O5 4 0.3630 0.0344 0.7574 1
] | 1.881 | 0.0 | 0.4417 | 0.0 |
MP | ScAgO2 | data_[Sc3Ag3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1924]
_cell_length_b [3.1924]
_cell_length_c [18.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScAgO2]
_chemical_formula_sum '[Sc3 Ag3 O6]'
_cell_volume [162.8455]
_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
[
Sc Sc0 3 0.0000 0.0000 0.0021 1
Ag Ag1 3 0.0000 0.0000 0.8416 1
O O2 3 0.0000 0.0000 0.2739 1
O O3 3 0.0000 0.0000 0.7234 1
] | 1.787 | 0.108 | 0.4306 | 0.0985 |
MP | Rb2LiVO4 | data_[Rb8Li4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Cmc2_1]
_cell_length_a [5.9800]
_cell_length_b [11.9854]
_cell_length_c [8.0076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2LiVO4]
_chemical_formula_sum '[Rb8 Li4 V4 O16]'
_cell_volume [573.9260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0638 0.0889 1
Rb Rb1 4 0.0000 0.3955 0.9509 1
Li Li2 4 0.0000 0.2008 0.6711 1
V V3 4 0.0000 0.3087 0.3893 1
O O4 8 0.2384 0.3531 0.2827 1
O O5 4 0.0000 0.1640 0.4223 1
O O6 4 0.0000 0.3648 0.5908 1
] | 3.965 | 0.0 | 0.6156 | 0.0 |
MP | Mn2CoMo | data_[Mn4Co2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6409]
_cell_length_b [10.4081]
_cell_length_c [13.8013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn2CoMo]
_chemical_formula_sum '[Mn4 Co2 Mo2]'
_cell_volume [1384.8627]
_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
[
Mn Mn0 4 0.0000 0.2226 0.0000 1
Co Co1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.5000 0.0000 1
] | 0.019 | 3.543 | 0.0176 | 0.8483 |
MP | Mn2MoRh | data_[Mn4Mo2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4341]
_cell_length_b [10.8232]
_cell_length_c [17.6655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn2MoRh]
_chemical_formula_sum '[Mn4 Mo2 Rh2]'
_cell_volume [1994.9646]
_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
[
Mn Mn0 4 0.2236 0.5000 0.5000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.11 | 3.594 | 0.0692 | 0.8533 |
MP | K2YPCO7 | data_[K4Y2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8393]
_cell_length_b [7.1556]
_cell_length_c [10.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2YPCO7]
_chemical_formula_sum '[K4 Y2 P2 C2 O14]'
_cell_volume [418.7557]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2475 0.5116 0.2196 1
Y Y1 2 0.2174 0.7500 0.6310 1
P P2 2 0.2892 0.2500 0.5692 1
C C3 2 0.2714 0.7500 0.9051 1
O O4 4 0.2276 0.0705 0.6471 1
O O5 2 0.0671 0.7500 0.8453 1
O O6 2 0.1542 0.2500 0.4315 1
O O7 2 0.3011 0.7500 0.0300 1
O O8 2 0.4451 0.7500 0.8223 1
O O9 2 0.4475 0.7500 0.4566 1
] | 4.602 | 0.017 | 0.6524 | 0.0232 |
MP | KMnO2 | data_[K8Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.4064]
_cell_length_b [6.4064]
_cell_length_c [10.7884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KMnO2]
_chemical_formula_sum '[K8 Mn8 O16]'
_cell_volume [442.7802]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.2518 0.3780 1
Mn Mn1 8 0.0000 0.2499 0.8687 1
O O2 8 0.0000 0.1912 0.1250 1
O O3 8 0.0000 0.3074 0.6331 1
] | 1.332 | 0.151 | 0.3695 | 0.1268 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_122]
_cell_length_a [9.4930]
_cell_length_b [9.4930]
_cell_length_c [18.3640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [98]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1654.9015]
_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
[
Ce Ce0 8 0.1386 0.7500 0.1250 1
Se Se1 8 0.0000 0.0000 0.1096 1
Se Se2 8 0.2090 0.7090 0.7500 1
] | 0.729 | 0.543 | 0.2607 | 0.3121 |
MP | KZr2(PO4)3 | data_[K6Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [R-3c]
_cell_length_a [8.8662]
_cell_length_b [8.8662]
_cell_length_c [24.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [KZr2(PO4)3]
_chemical_formula_sum '[K6 Zr12 P18 O72]'
_cell_volume [1651.6955]
_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
[
K K0 6 0.0000 0.0000 0.0000 1
Zr Zr1 12 0.0000 0.0000 0.1495 1
P P2 18 0.0000 0.2870 0.2500 1
O O3 36 0.0254 0.1992 0.9042 1
O O4 36 0.0424 0.2104 0.1991 1
] | 4.282 | 0.0 | 0.6345 | 0.0 |
MP | CrN2 | data_[Cr136N272]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [21.4017]
_cell_length_b [21.4017]
_cell_length_c [21.4017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr136 N272]'
_cell_volume [9802.6908]
_cell_formula_units_Z [136]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 96 0.0044 0.1927 0.3073 1
Cr Cr1 32 0.0925 0.0925 0.9075 1
Cr Cr2 8 0.0000 0.0000 0.0000 1
N N3 96 0.0302 0.1250 0.7198 1
N N4 96 0.0751 0.3307 0.5751 1
N N5 48 0.0000 0.0000 0.2470 1
N N6 32 0.0463 0.4537 0.5463 1
] | 0.25 | 0.348 | 0.1272 | 0.2316 |
MP | Li2FeOF3 | data_[Li8Fe4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9603]
_cell_length_b [2.9803]
_cell_length_c [10.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2FeOF3]
_chemical_formula_sum '[Li8 Fe4 O4 F12]'
_cell_volume [303.1162]
_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 0.2251 0.5000 0.3876 1
Li Li1 2 0.0000 0.5000 0.0000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Fe Fe3 4 0.2273 0.5000 0.8717 1
O O4 4 0.1380 0.0000 0.9442 1
F F5 4 0.1298 0.0000 0.4505 1
F F6 4 0.1401 0.5000 0.1708 1
F F7 4 0.1505 0.5000 0.6879 1
] | 2.397 | 0.085 | 0.4959 | 0.082 |
MP | Rb2NaInCl6 | data_[Rb8Na4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6067]
_cell_length_b [10.6067]
_cell_length_c [10.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaInCl6]
_chemical_formula_sum '[Rb8 Na4 In4 Cl24]'
_cell_volume [1193.2779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2395 1
] | 3.053 | 0.0 | 0.5524 | 0.0 |
MP | LiFe5O5F | data_[Li2Fe10O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [13.4505]
_cell_length_b [3.5885]
_cell_length_c [6.1457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LiFe5O5F]
_chemical_formula_sum '[Li2 Fe10 O10 F2]'
_cell_volume [296.6353]
_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 0.6664 1
Fe Fe1 4 0.1663 0.0000 0.3268 1
Fe Fe2 4 0.3310 0.0000 0.6588 1
Fe Fe3 2 0.5000 0.0000 0.3283 1
O O4 4 0.1622 0.0000 0.6764 1
O O5 4 0.3320 0.0000 0.3338 1
O O6 2 0.5000 0.0000 0.6770 1
F F7 2 0.0000 0.0000 0.3349 1
] | 1.076 | 0.067 | 0.3284 | 0.0682 |
MP | NaTb(PO3)4 | data_[Na4Tb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2525]
_cell_length_b [13.1936]
_cell_length_c [12.1819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTb(PO3)4]
_chemical_formula_sum '[Na4 Tb4 P16 O48]'
_cell_volume [943.2238]
_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 0.0642 0.2217 0.0634 1
Tb Tb1 4 0.4645 0.2192 0.9771 1
P P2 4 0.0058 0.6019 0.2558 1
P P3 4 0.1129 0.6153 0.7369 1
P P4 4 0.3440 0.6280 0.1967 1
P P5 4 0.4323 0.0914 0.7004 1
O O6 4 0.0752 0.5131 0.7916 1
O O7 4 0.0942 0.6248 0.1644 1
O O8 4 0.0991 0.1472 0.8971 1
O O9 4 0.1930 0.6094 0.4055 1
O O10 4 0.2035 0.1662 0.2979 1
O O11 4 0.2203 0.6892 0.8522 1
O O12 4 0.2934 0.5809 0.7074 1
O O13 4 0.3281 0.7098 0.1053 1
O O14 4 0.3460 0.1623 0.5830 1
O O15 4 0.3534 0.5211 0.1360 1
O O16 4 0.3673 0.1120 0.7949 1
O O17 4 0.4771 0.1338 0.1531 1
] | 5.844 | 0.005 | 0.7124 | 0.0088 |
MP | V4O9 | data_[V32O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.7986]
_cell_length_b [8.7020]
_cell_length_c [15.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [V4O9]
_chemical_formula_sum '[V32 O72]'
_cell_volume [1424.8901]
_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
[
V V0 16 0.2128 0.0033 0.1146 1
V V1 8 0.0000 0.3083 0.6322 1
V V2 8 0.0000 0.3224 0.1262 1
O O3 16 0.1236 0.4904 0.6325 1
O O4 16 0.1317 0.1627 0.6396 1
O O5 16 0.1366 0.1638 0.1427 1
O O6 8 0.0000 0.3110 0.0082 1
O O7 8 0.2058 0.0000 0.0000 1
O O8 4 0.0000 0.3185 0.7500 1
O O9 4 0.0000 0.3318 0.2500 1
] | 0.377 | 0.097 | 0.1696 | 0.0907 |
MP | La5Sm3Cr6(FeO12)2 | data_[La10Sm6Cr12Fe4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.8391]
_cell_length_b [11.0876]
_cell_length_c [11.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La5Sm3Cr6(FeO12)2]
_chemical_formula_sum '[La10 Sm6 Cr12 Fe4 O48]'
_cell_volume [963.9342]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.5000 0.2495 0.5000 1
La La1 2 0.0000 0.0000 0.2506 1
La La2 2 0.5000 0.0000 0.2505 1
La La3 2 0.5000 0.0000 0.7495 1
Sm Sm4 4 0.0000 0.2493 0.5000 1
Sm Sm5 2 0.0000 0.0000 0.7493 1
Cr Cr6 8 0.2490 0.2497 0.7500 1
Cr Cr7 4 0.2491 0.0000 0.5003 1
Fe Fe8 4 0.2488 0.0000 0.9996 1
O O9 8 0.2464 0.1248 0.6249 1
O O10 8 0.2467 0.1253 0.8746 1
O O11 8 0.2480 0.1258 0.3760 1
O O12 8 0.2482 0.1262 0.1245 1
O O13 4 0.0000 0.2483 0.7500 1
O O14 4 0.5000 0.2499 0.7500 1
O O15 2 0.0000 0.0000 0.5017 1
O O16 2 0.0000 0.0000 0.9985 1
O O17 2 0.5000 0.0000 0.5001 1
O O18 2 0.5000 0.0000 0.9999 1
] | 1.906 | 0.127 | 0.4446 | 0.1113 |
MP | Mn3NiO8 | data_[Mn9Ni3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8328]
_cell_length_b [5.8328]
_cell_length_c [13.7136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn3NiO8]
_chemical_formula_sum '[Mn9 Ni3 O24]'
_cell_volume [404.0513]
_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
[
Mn Mn0 9 0.0000 0.5000 0.0000 1
Ni Ni1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0047 0.5024 0.7366 1
O O3 6 0.0000 0.0000 0.2632 1
] | 0.402 | 0.089 | 0.1772 | 0.0849 |
MP | CdH6(NCl)2 | data_[Cd2H12N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [C2]
_cell_length_a [8.6307]
_cell_length_b [8.3531]
_cell_length_c [4.0500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CdH6(NCl)2]
_chemical_formula_sum '[Cd2 H12 N4 Cl4]'
_cell_volume [291.7964]
_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
[
Cd Cd0 2 0.0000 0.9977 0.0000 1
H H1 4 0.1848 0.5898 0.8920 1
H H2 4 0.1872 0.4513 0.1818 1
H H3 4 0.2027 0.3996 0.7945 1
N N4 4 0.2363 0.4848 0.9662 1
Cl Cl5 2 0.0000 0.2262 0.5000 1
Cl Cl6 2 0.0000 0.7730 0.5000 1
] | 3.542 | 0.0 | 0.5881 | 0.0 |
MP | Li6UO6 | data_[Li18U3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4685]
_cell_length_b [8.4685]
_cell_length_c [7.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li6UO6]
_chemical_formula_sum '[Li18 U3 O18]'
_cell_volume [463.6356]
_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 18 0.0000 0.3543 0.0000 1
U U1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0873 0.5437 0.8123 1
] | 2.168 | 0.0 | 0.4731 | 0.0 |
MP | Tb2F15 | data_[Tb8F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0205]
_cell_length_b [12.7823]
_cell_length_c [8.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2F15]
_chemical_formula_sum '[Tb8 F60]'
_cell_volume [1103.5707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2067 0.7500 1
Tb Tb1 4 0.0000 0.2650 0.2500 1
F F2 8 0.0074 0.2701 0.5008 1
F F3 8 0.1008 0.1141 0.2778 1
F F4 8 0.1355 0.0997 0.6186 1
F F5 8 0.1360 0.1219 0.9489 1
F F6 8 0.1634 0.3271 0.7812 1
F F7 8 0.1743 0.3861 0.2754 1
F F8 8 0.2073 0.4592 0.0863 1
F F9 4 0.0000 0.4174 0.7500 1
] | 0.57 | 0.117 | 0.2233 | 0.1046 |
MP | BaSr2In2O6 | data_[Ba2Sr4In4O12]
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
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.1913]
_cell_length_b [4.1913]
_cell_length_c [21.0176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaSr2In2O6]
_chemical_formula_sum '[Ba2 Sr4 In4 O12]'
_cell_volume [369.2093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.3172 1
Sr Sr1 2 0.0000 0.0000 0.5009 1
Sr Sr2 2 0.0000 0.0000 0.6819 1
In In3 2 0.0000 0.0000 0.0981 1
In In4 2 0.0000 0.0000 0.9011 1
O O5 4 0.0000 0.5000 0.0793 1
O O6 4 0.0000 0.5000 0.4227 1
O O7 2 0.0000 0.0000 0.1975 1
O O8 2 0.0000 0.0000 0.7994 1
] | 1.018 | 0.045 | 0.3181 | 0.0501 |
MP | LiFe3P3O11 | data_[Li4Fe12P12O44]
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 [P2_1/c]
_cell_length_a [8.0409]
_cell_length_b [9.0775]
_cell_length_c [11.4723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe3P3O11]
_chemical_formula_sum '[Li4 Fe12 P12 O44]'
_cell_volume [830.6703]
_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 0.1212 0.7313 0.4683 1
Fe Fe1 4 0.0678 0.1330 0.2603 1
Fe Fe2 4 0.4231 0.1227 0.1499 1
Fe Fe3 4 0.4533 0.1428 0.4283 1
P P4 4 0.2117 0.0692 0.8963 1
P P5 4 0.2216 0.0627 0.6450 1
P P6 4 0.3200 0.6707 0.7976 1
O O7 4 0.0417 0.5083 0.3820 1
O O8 4 0.0602 0.5232 0.1195 1
O O9 4 0.1362 0.7164 0.7818 1
O O10 4 0.2024 0.2325 0.6444 1
O O11 4 0.2074 0.2397 0.8923 1
O O12 4 0.3049 0.0204 0.7820 1
O O13 4 0.3232 0.0145 0.0046 1
O O14 4 0.3260 0.0037 0.2876 1
O O15 4 0.3520 0.0166 0.5656 1
O O16 4 0.3976 0.7274 0.9223 1
O O17 4 0.4333 0.7425 0.7119 1
] | 3.43 | 0.492 | 0.5803 | 0.2926 |
MP | AgCSN | data_[Ag4C4S4N4]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.1724]
_cell_length_b [11.4067]
_cell_length_c [4.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [AgCSN]
_chemical_formula_sum '[Ag4 C4 S4 N4]'
_cell_volume [345.3640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1802 0.1531 0.0000 1
C C1 4 0.1602 0.3782 0.5000 1
S S2 4 0.0414 0.2537 0.5000 1
N N3 4 0.2466 0.4659 0.5000 1
] | 2.28 | 0.16 | 0.4845 | 0.1324 |
MP | Li8MnO6 | data_[Li16Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.5401]
_cell_length_b [5.5401]
_cell_length_c [11.0318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8MnO6]
_chemical_formula_sum '[Li16 Mn2 O12]'
_cell_volume [293.2340]
_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 6 0.0000 0.3083 0.2665 1
Li Li1 6 0.0000 0.3838 0.6313 1
Li Li2 4 0.3333 0.6667 0.4034 1
Mn Mn3 2 0.0000 0.0000 0.4915 1
O O4 6 0.0000 0.3088 0.4489 1
O O5 4 0.3333 0.6667 0.2187 1
O O6 2 0.0000 0.0000 0.1696 1
] | 0.764 | 0.077 | 0.2683 | 0.076 |
MP | La2UO6 | data_[La4U2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9763]
_cell_length_b [5.5979]
_cell_length_c [11.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2UO6]
_chemical_formula_sum '[La4 U2 O12]'
_cell_volume [256.3990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.3364 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.2328 0.1491 1
O O3 4 0.0000 0.2784 0.5000 1
] | 1.74 | 0.0 | 0.4248 | 0.0 |
MP | Tl2Mo4O13 | data_[Tl16Mo32O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8372]
_cell_length_b [15.7196]
_cell_length_c [19.3963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Tl2Mo4O13]
_chemical_formula_sum '[Tl16 Mo32 O104]'
_cell_volume [2389.5911]
_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
[
Tl Tl0 8 0.1096 0.0287 0.0842 1
Tl Tl1 8 0.2245 0.7143 0.5637 1
Mo Mo2 8 0.0775 0.2192 0.2490 1
Mo Mo3 8 0.1076 0.0646 0.3900 1
Mo Mo4 8 0.1727 0.0717 0.7445 1
Mo Mo5 8 0.2053 0.6424 0.8996 1
O O6 8 0.0505 0.5526 0.9211 1
O O7 8 0.0560 0.1549 0.1771 1
O O8 8 0.0700 0.6181 0.0767 1
O O9 8 0.0761 0.1705 0.6973 1
O O10 8 0.0793 0.5113 0.1954 1
O O11 8 0.0956 0.7302 0.9325 1
O O12 8 0.1188 0.5753 0.7089 1
O O13 8 0.1226 0.1302 0.9565 1
O O14 8 0.1335 0.7257 0.2183 1
O O15 8 0.1650 0.1426 0.3175 1
O O16 8 0.1922 0.1821 0.8159 1
O O17 8 0.2197 0.0245 0.8320 1
O O18 8 0.2308 0.5842 0.4503 1
] | 2.819 | 0.0 | 0.5335 | 0.0 |
MP | Nd(CO3)3 | data_[Nd4C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0434]
_cell_length_b [9.2227]
_cell_length_c [11.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd(CO3)3]
_chemical_formula_sum '[Nd4 C12 O36]'
_cell_volume [1183.2066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1750 0.0131 0.7834 1
C C1 4 0.0247 0.5779 0.9966 1
C C2 4 0.1019 0.0404 0.1311 1
C C3 4 0.4875 0.5996 0.3631 1
O O4 4 0.0170 0.1433 0.6066 1
O O5 4 0.0396 0.0003 0.1842 1
O O6 4 0.1026 0.6247 0.0976 1
O O7 4 0.1625 0.0764 0.0755 1
O O8 4 0.2145 0.2366 0.3312 1
O O9 4 0.2310 0.6442 0.4408 1
O O10 4 0.3036 0.2113 0.7980 1
O O11 4 0.3919 0.5832 0.2872 1
O O12 4 0.4174 0.1156 0.0622 1
] | 0.472 | 0.647 | 0.1974 | 0.3491 |
MP | K2P3H5O11 | data_[K16P24H40O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [31.6266]
_cell_length_b [7.4919]
_cell_length_c [9.3735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2P3H5O11]
_chemical_formula_sum '[K16 P24 H40 O88]'
_cell_volume [2186.2696]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1783 0.0321 0.8785 1
K K1 4 0.0000 0.0000 0.0000 1
K K2 4 0.0000 0.4994 0.2500 1
P P3 8 0.0866 0.2911 0.5524 1
P P4 8 0.0947 0.3135 0.0567 1
P P5 8 0.2260 0.4540 0.2969 1
H H6 8 0.0905 0.2273 0.7868 1
H H7 8 0.0913 0.2249 0.3269 1
H H8 8 0.1629 0.2640 0.1693 1
H H9 8 0.2156 0.4418 0.0002 1
H H10 8 0.2255 0.2999 0.6457 1
O O11 8 0.0387 0.3146 0.5256 1
O O12 8 0.0688 0.2703 0.9074 1
O O13 8 0.0698 0.2860 0.1801 1
O O14 8 0.1039 0.1810 0.4325 1
O O15 8 0.1050 0.1911 0.6968 1
O O16 8 0.1113 0.4786 0.5589 1
O O17 8 0.1386 0.2139 0.0797 1
O O18 8 0.1932 0.3036 0.2813 1
O O19 8 0.2141 0.3914 0.8993 1
O O20 8 0.2233 0.4459 0.6474 1
O O21 8 0.2284 0.1152 0.6465 1
] | 5.125 | 0.008 | 0.6793 | 0.0128 |
MP | Li2V3(PO4)3 | data_[Li8V12P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.6155]
_cell_length_b [8.9823]
_cell_length_c [8.5173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V3(PO4)3]
_chemical_formula_sum '[Li8 V12 P12 O48]'
_cell_volume [948.7277]
_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 0.2014 0.0500 0.3994 1
Li Li1 2 0.0000 0.3603 0.5000 1
Li Li2 2 0.0000 0.6546 0.0000 1
V V3 4 0.0995 0.7512 0.3973 1
V V4 4 0.1038 0.2482 0.8924 1
V V5 4 0.2485 0.7494 0.2433 1
P P6 4 0.1451 0.3966 0.3021 1
P P7 4 0.1568 0.5961 0.8122 1
P P8 2 0.0000 0.0589 0.5000 1
P P9 2 0.0000 0.9558 0.0000 1
O O10 4 0.0380 0.3571 0.2873 1
O O11 4 0.0493 0.6440 0.7877 1
O O12 4 0.0529 0.0534 0.9244 1
O O13 4 0.0641 0.9702 0.4384 1
O O14 4 0.0855 0.1711 0.6505 1
O O15 4 0.0883 0.8482 0.1499 1
O O16 4 0.1466 0.3351 0.1377 1
O O17 4 0.1668 0.5692 0.3128 1
O O18 4 0.1688 0.4211 0.8213 1
O O19 4 0.1728 0.6390 0.6543 1
O O20 4 0.2358 0.3335 0.4955 1
O O21 4 0.2457 0.6634 0.0031 1
] | 0.449 | 0.06 | 0.1909 | 0.0626 |
MP | Li4CoO3 | data_[Li16Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0051]
_cell_length_b [5.0964]
_cell_length_c [6.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4CoO3]
_chemical_formula_sum '[Li16 Co4 O12]'
_cell_volume [328.8312]
_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 0.0230 0.2105 0.4089 1
Li Li1 4 0.1029 0.3463 0.1099 1
Li Li2 4 0.2124 0.1485 0.8147 1
Li Li3 4 0.4553 0.1577 0.2188 1
Co Co4 4 0.3404 0.3571 0.4953 1
O O5 4 0.0267 0.0021 0.1564 1
O O6 4 0.1634 0.4919 0.8932 1
O O7 4 0.3947 0.0178 0.4445 1
] | 2.446 | 0.037 | 0.5005 | 0.0429 |
MP | CaMg30CuO32 | data_[Ca1Mg30Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5822]
_cell_length_b [8.5822]
_cell_length_c [8.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30CuO32]
_chemical_formula_sum '[Ca1 Mg30 Cu1 O32]'
_cell_volume [626.8012]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2541 0.2544 1
Mg Mg2 8 0.2503 0.5000 0.2508 1
Mg Mg3 4 0.2493 0.2493 0.5000 1
Mg Mg4 4 0.2530 0.2530 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cu Cu9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2493 0.2493 0.2498 1
O O11 4 0.0000 0.2593 0.5000 1
O O12 4 0.0000 0.2614 0.0000 1
O O13 4 0.0000 0.5000 0.2512 1
O O14 4 0.2511 0.5000 0.5000 1
O O15 4 0.2522 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2666 1
O O17 2 0.5000 0.5000 0.2501 1
] | 0.364 | 0.024 | 0.1656 | 0.0305 |
MP | K3MnH5 | data_[K12Mn4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6577]
_cell_length_b [7.6577]
_cell_length_c [11.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3MnH5]
_chemical_formula_sum '[K12 Mn4 H20]'
_cell_volume [681.5669]
_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 0.1863 0.3137 0.0000 1
K K1 4 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
H H3 16 0.1275 0.3725 0.3422 1
H H4 4 0.0000 0.0000 0.0000 1
] | 1.276 | 0.011 | 0.361 | 0.0164 |
MP | Zn3B7BrO13 | data_[Zn12B28Br4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.6575]
_cell_length_b [8.6652]
_cell_length_c [12.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Zn3B7BrO13]
_chemical_formula_sum '[Zn12 B28 Br4 O52]'
_cell_volume [919.0367]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0177 0.9685 0.0252 1
Zn Zn1 4 0.0180 0.5307 0.0210 1
Zn Zn2 4 0.2425 0.7504 0.7441 1
B B3 4 0.0003 0.5031 0.2698 1
B B4 4 0.0006 0.9979 0.2709 1
B B5 4 0.0448 0.2488 0.8709 1
B B6 4 0.0916 0.2501 0.3429 1
B B7 4 0.2452 0.2463 0.0169 1
B B8 4 0.2460 0.4024 0.1897 1
B B9 4 0.2461 0.0977 0.1904 1
Br Br10 4 0.2284 0.7484 0.0320 1
O O11 4 0.0346 0.8378 0.7923 1
O O12 4 0.0366 0.0899 0.8735 1
O O13 4 0.0412 0.6688 0.2954 1
O O14 4 0.0476 0.4092 0.3641 1
O O15 4 0.0878 0.4585 0.1720 1
O O16 4 0.0902 0.0584 0.6771 1
O O17 4 0.1201 0.3274 0.9538 1
O O18 4 0.1387 0.1758 0.4446 1
O O19 4 0.1650 0.5176 0.7494 1
O O20 4 0.1654 0.9759 0.2485 1
O O21 4 0.1746 0.1254 0.0841 1
O O22 4 0.1795 0.3634 0.5865 1
O O23 4 0.2296 0.2505 0.2589 1
] | 4.492 | 0.006 | 0.6464 | 0.0101 |
MP | Ba2Y5Cl19 | data_[Ba4Y10Cl38]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4477]
_cell_length_b [9.3934]
_cell_length_c [31.1222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Y5Cl19]
_chemical_formula_sum '[Ba4 Y10 Cl38]'
_cell_volume [2122.9930]
_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 0.3129 0.5192 0.2933 1
Y Y1 4 0.1237 0.1407 0.6359 1
Y Y2 4 0.4289 0.1675 0.4309 1
Y Y3 2 0.0000 0.0000 0.0000 1
Cl Cl4 4 0.0769 0.1625 0.0713 1
Cl Cl5 4 0.1068 0.0324 0.4157 1
Cl Cl6 4 0.1478 0.7435 0.8324 1
Cl Cl7 4 0.1804 0.5586 0.1969 1
Cl Cl8 4 0.2531 0.1290 0.9655 1
Cl Cl9 4 0.2642 0.6780 0.5418 1
Cl Cl10 4 0.3386 0.1848 0.1929 1
Cl Cl11 4 0.3403 0.2317 0.8512 1
Cl Cl12 4 0.3984 0.0359 0.6040 1
Cl Cl13 2 0.5000 0.0000 0.5000 1
] | 4.328 | 0.098 | 0.6372 | 0.0914 |
MP | Na2PrSiO5 | data_[Na8Pr4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5573]
_cell_length_b [7.5044]
_cell_length_c [6.6509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2PrSiO5]
_chemical_formula_sum '[Na8 Pr4 Si4 O20]'
_cell_volume [477.0103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1749 0.0372 0.8754 1
Pr Pr1 4 0.0432 0.2500 0.3770 1
Si Si2 4 0.0919 0.7500 0.1796 1
O O3 8 0.0620 0.5749 0.3243 1
O O4 4 0.0142 0.2500 0.0135 1
O O5 4 0.2150 0.7500 0.7151 1
O O6 4 0.2432 0.2500 0.6075 1
] | 0.571 | 0.026 | 0.2235 | 0.0325 |
MP | Sb4IrC5ClO5F22 | data_[Sb8Ir2C10Cl2O10F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
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 [9.8885]
_cell_length_b [12.8311]
_cell_length_c [10.7801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sb4IrC5ClO5F22]
_chemical_formula_sum '[Sb8 Ir2 C10 Cl2 O10 F44]'
_cell_volume [1310.9743]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.1686 0.1825 0.7694 1
Sb Sb1 2 0.2412 0.3668 0.4916 1
Sb Sb2 2 0.2591 0.6222 0.0323 1
Sb Sb3 2 0.3484 0.7829 0.7441 1
Ir Ir4 2 0.2585 0.9889 0.2462 1
C C5 2 0.1154 0.9394 0.0847 1
C C6 2 0.2307 0.1366 0.1821 1
C C7 2 0.2692 0.8445 0.3202 1
C C8 2 0.3861 0.0400 0.4154 1
C C9 2 0.4152 0.9659 0.1682 1
Cl Cl10 2 0.0721 0.0123 0.3409 1
O O11 2 0.0330 0.9121 0.9943 1
O O12 2 0.2143 0.2199 0.1464 1
O O13 2 0.2701 0.7649 0.3660 1
O O14 2 0.4559 0.0677 0.5123 1
O O15 2 0.4973 0.4542 0.8796 1
F F16 2 0.0087 0.1220 0.6513 1
F F17 2 0.0429 0.2747 0.8222 1
F F18 2 0.0503 0.3814 0.3950 1
F F19 2 0.0774 0.6702 0.9335 1
F F20 2 0.1626 0.2950 0.6273 1
F F21 2 0.1791 0.0878 0.9097 1
F F22 2 0.1874 0.7183 0.6330 1
F F23 2 0.1930 0.5834 0.1739 1
F F24 2 0.2207 0.4923 0.9455 1
F F25 2 0.2363 0.8708 0.8164 1
F F26 2 0.2392 0.4911 0.5865 1
F F27 2 0.2482 0.2299 0.4230 1
F F28 2 0.2874 0.1045 0.6939 1
F F29 2 0.2984 0.7629 0.0974 1
F F30 2 0.3153 0.4285 0.3655 1
F F31 2 0.3240 0.2602 0.8704 1
F F32 2 0.3308 0.6709 0.8799 1
F F33 2 0.3678 0.8753 0.6122 1
F F34 2 0.4286 0.3428 0.6054 1
F F35 2 0.4492 0.5851 0.1101 1
F F36 2 0.4664 0.6768 0.7009 1
F F37 2 0.4879 0.3299 0.1295 1
] | 2.934 | 0.108 | 0.543 | 0.0985 |
MP | Cs2Bi2Pd | data_[Cs8Bi8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.0668]
_cell_length_b [15.1675]
_cell_length_c [7.1701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2Bi2Pd]
_chemical_formula_sum '[Cs8 Bi8 Pd4]'
_cell_volume [877.2820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1948 0.7500 1
Cs Cs1 4 0.0000 0.3981 0.2500 1
Bi Bi2 8 0.1851 0.1003 0.2500 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
] | 0.454 | 0.0 | 0.1923 | 0.0 |
MP | Ho2(WO4)3 | data_[Ho8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7305]
_cell_length_b [11.4948]
_cell_length_c [11.4058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2(WO4)3]
_chemical_formula_sum '[Ho8 W12 O48]'
_cell_volume [954.5621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1652 0.1224 0.5931 1
W W1 8 0.1465 0.3930 0.0492 1
W W2 4 0.0000 0.1319 0.2500 1
O O3 8 0.0484 0.2813 0.9382 1
O O4 8 0.0654 0.4620 0.4240 1
O O5 8 0.1310 0.2103 0.3941 1
O O6 8 0.1311 0.0498 0.9621 1
O O7 8 0.1687 0.0403 0.2194 1
O O8 8 0.2265 0.3222 0.2017 1
] | 3.951 | 0.045 | 0.6147 | 0.0501 |
MP | In2Sb2H16C4Se7N2 | data_[In8Sb8H64C16Se28N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.2474]
_cell_length_b [7.3955]
_cell_length_c [18.0288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In2Sb2H16C4Se7N2]
_chemical_formula_sum '[In8 Sb8 H64 C16 Se28 N8]'
_cell_volume [2371.4602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.0398 0.2301 0.3901 1
Sb Sb1 8 0.0333 0.2641 0.9544 1
H H2 8 0.1406 0.4325 0.8393 1
H H3 8 0.1565 0.3618 0.7181 1
H H4 8 0.1727 0.1721 0.7890 1
H H5 8 0.1769 0.3223 0.2845 1
H H6 8 0.2199 0.3072 0.4022 1
H H7 8 0.2262 0.1135 0.6401 1
H H8 8 0.2299 0.3765 0.9136 1
H H9 8 0.2492 0.7926 0.6998 1
Se Se10 8 0.0801 0.1345 0.1120 1
Se Se11 8 0.1207 0.0660 0.9263 1
Se Se12 8 0.1266 0.5404 0.0170 1
C C13 8 0.1934 0.3046 0.7846 1
C C14 8 0.2179 0.3832 0.3489 1
Se Se15 4 0.0000 0.4240 0.2500 1
N N16 8 0.1940 0.4280 0.8505 1
] | 2.162 | 0.013 | 0.4725 | 0.0188 |
MP | LiGaBH3O5 | data_[Li4Ga4B4H12O20]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.8778]
_cell_length_b [8.4173]
_cell_length_c [12.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiGaBH3O5]
_chemical_formula_sum '[Li4 Ga4 B4 H12 O20]'
_cell_volume [504.6278]
_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 0.4985 0.4996 0.6544 1
Ga Ga1 4 0.4983 0.1671 0.7680 1
B B2 4 0.4992 0.1664 0.2159 1
H H3 4 0.1502 0.3835 0.4470 1
H H4 4 0.1617 0.0564 0.9647 1
H H5 4 0.4966 0.3911 0.9647 1
O O6 4 0.1370 0.4767 0.7157 1
O O7 4 0.1456 0.1933 0.7154 1
O O8 4 0.2168 0.1695 0.2150 1
O O9 4 0.4844 0.1708 0.9190 1
O O10 4 0.4938 0.4976 0.4921 1
] | 4.469 | 0.0 | 0.6451 | 0.0 |
MP | Cs7Co4F15 | data_[Cs14Co8F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0001]
_cell_length_b [11.1387]
_cell_length_c [11.7955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs7Co4F15]
_chemical_formula_sum '[Cs14 Co8 F30]'
_cell_volume [1050.1964]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1588 0.6537 0.8037 1
Cs Cs1 4 0.3301 0.5017 0.1658 1
Cs Cs2 4 0.4970 0.6817 0.5309 1
Cs Cs3 2 0.0000 0.0000 0.0000 1
Co Co4 4 0.0769 0.1621 0.4281 1
Co Co5 4 0.2615 0.1723 0.2263 1
F F6 4 0.0226 0.1026 0.2595 1
F F7 4 0.1477 0.7361 0.0552 1
F F8 4 0.1697 0.2341 0.5822 1
F F9 4 0.1727 0.1901 0.8350 1
F F10 4 0.3115 0.0909 0.3946 1
F F11 4 0.3313 0.0255 0.1414 1
F F12 4 0.4894 0.2473 0.2217 1
F F13 2 0.0000 0.0000 0.5000 1
] | 3.006 | 0.0 | 0.5487 | 0.0 |
MP | LiLa(CN2)2 | data_[Li2La2C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4633]
_cell_length_b [3.8116]
_cell_length_c [10.1732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiLa(CN2)2]
_chemical_formula_sum '[Li2 La2 C4 N8]'
_cell_volume [207.5481]
_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 0.4047 0.7500 0.6437 1
La La1 2 0.0202 0.2500 0.8066 1
C C2 2 0.2183 0.2500 0.4730 1
C C3 2 0.4258 0.2500 0.1100 1
N N4 2 0.1973 0.2500 0.0663 1
N N5 2 0.2057 0.2500 0.3490 1
N N6 2 0.2432 0.2500 0.5956 1
N N7 2 0.3487 0.7500 0.8412 1
] | 3.252 | 0.0 | 0.5675 | 0.0 |
MP | BaZn(SeO3)2 | data_[Ba4Zn4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
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 [5.6543]
_cell_length_b [16.7796]
_cell_length_c [8.6964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaZn(SeO3)2]
_chemical_formula_sum '[Ba4 Zn4 Se8 O24]'
_cell_volume [689.6290]
_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 0.4842 0.7176 0.3502 1
Zn Zn1 4 0.2447 0.5789 0.5945 1
Se Se2 4 0.0435 0.1321 0.6660 1
Se Se3 4 0.2075 0.0659 0.3298 1
O O4 4 0.0505 0.6514 0.6766 1
O O5 4 0.0529 0.7175 0.9574 1
O O6 4 0.1433 0.5895 0.3366 1
O O7 4 0.3073 0.0316 0.1838 1
O O8 4 0.3755 0.1549 0.3955 1
O O9 4 0.4093 0.1485 0.8107 1
] | 3.789 | 0.0 | 0.6045 | 0.0 |
MP | Fe8O9 | data_[Fe8O9]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3110]
_cell_length_b [5.3525]
_cell_length_c [6.8289]
_cell_angle_alpha [82.1509]
_cell_angle_beta [74.6692]
_cell_angle_gamma [80.7527]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe8O9]
_chemical_formula_sum '[Fe8 O9]'
_cell_volume [183.8812]
_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
[
Fe Fe0 2 0.1090 0.2105 0.5758 1
Fe Fe1 2 0.2095 0.4493 0.1180 1
Fe Fe2 2 0.3237 0.6821 0.6704 1
Fe Fe3 2 0.4501 0.8917 0.2140 1
O O4 2 0.0766 0.1199 0.2842 1
O O5 2 0.1655 0.3533 0.8444 1
O O6 2 0.2722 0.5486 0.3882 1
O O7 2 0.4142 0.7442 0.9433 1
O O8 1 0.5000 0.0000 0.5000 1
] | 1.413 | 0.061 | 0.3814 | 0.0635 |
MP | K2SmNb5O15 | data_[K4Sm2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7714]
_cell_length_b [12.7714]
_cell_length_c [3.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2SmNb5O15]
_chemical_formula_sum '[K4 Sm2 Nb10 O30]'
_cell_volume [646.5326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1699 0.3301 0.5000 1
Sm Sm1 2 0.0000 0.0000 0.5000 1
Nb Nb2 8 0.0765 0.7871 0.0000 1
Nb Nb3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0010 0.3421 0.0000 1
O O5 8 0.0578 0.1308 0.0000 1
O O6 8 0.0788 0.8118 0.5000 1
O O7 4 0.2180 0.7180 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.864 | 0.029 | 0.4397 | 0.0354 |
MP | K6V6P6O31 | data_[K12V12P12O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [13.5728]
_cell_length_b [7.0772]
_cell_length_c [14.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K6V6P6O31]
_chemical_formula_sum '[K12 V12 P12 O62]'
_cell_volume [1390.1434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2407 0.3510 0.3362 1
K K1 4 0.2432 0.8500 0.1624 1
K K2 2 0.0000 0.3722 0.5098 1
K K3 2 0.0000 0.8707 0.9888 1
V V4 4 0.1247 0.4091 0.0785 1
V V5 4 0.1250 0.9107 0.4224 1
V V6 2 0.0000 0.4867 0.7577 1
V V7 2 0.0000 0.9869 0.7424 1
P P8 4 0.1513 0.7121 0.6189 1
P P9 4 0.1514 0.2121 0.8811 1
P P10 2 0.0000 0.0254 0.2371 1
P P11 2 0.0000 0.6140 0.2396 1
O O12 4 0.0955 0.0274 0.2955 1
O O13 4 0.0961 0.5180 0.2063 1
O O14 4 0.1060 0.5305 0.6607 1
O O15 4 0.1062 0.0309 0.8389 1
O O16 4 0.1064 0.8933 0.6601 1
O O17 4 0.1067 0.3933 0.8397 1
O O18 4 0.1344 0.7031 0.5129 1
O O19 4 0.1345 0.2026 0.9871 1
O O20 4 0.1849 0.5858 0.0310 1
O O21 4 0.1850 0.0880 0.4696 1
O O22 4 0.2364 0.7800 0.3569 1
O O23 4 0.2368 0.2792 0.1433 1
O O24 2 0.0000 0.1628 0.1575 1
O O25 2 0.0000 0.2150 0.7025 1
O O26 2 0.0000 0.4703 0.0448 1
O O27 2 0.0000 0.6516 0.3426 1
O O28 2 0.0000 0.7150 0.7972 1
O O29 2 0.0000 0.8182 0.1846 1
O O30 2 0.0000 0.9697 0.4558 1
] | 0.039 | 0.042 | 0.031 | 0.0474 |
MP | HoMg(BO2)5 | data_[Ho4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6246]
_cell_length_b [7.6543]
_cell_length_c [12.3092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoMg(BO2)5]
_chemical_formula_sum '[Ho4 Mg4 B20 O40]'
_cell_volume [616.0839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0525 0.1927 0.2407 1
Mg Mg1 4 0.4718 0.5915 0.8718 1
B B2 4 0.0880 0.6738 0.6042 1
B B3 4 0.1553 0.5973 0.9949 1
B B4 4 0.2780 0.0322 0.0559 1
B B5 4 0.3407 0.5755 0.2591 1
B B6 4 0.4763 0.1882 0.9112 1
O O7 4 0.0285 0.7282 0.9793 1
O O8 4 0.0940 0.1105 0.9191 1
O O9 4 0.1177 0.5481 0.8741 1
O O10 4 0.1953 0.7097 0.2314 1
O O11 4 0.2336 0.5282 0.6489 1
O O12 4 0.3107 0.5285 0.1277 1
O O13 4 0.3107 0.0862 0.8070 1
O O14 4 0.3273 0.6273 0.5111 1
O O15 4 0.4222 0.1503 0.4251 1
O O16 4 0.4536 0.1502 0.1345 1
] | 6.137 | 0.012 | 0.7248 | 0.0176 |
MP | Mg3Cr2(Si2O7)2 | data_[Mg12Cr8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7256]
_cell_length_b [7.5861]
_cell_length_c [9.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Cr2(Si2O7)2]
_chemical_formula_sum '[Mg12 Cr8 Si16 O56]'
_cell_volume [1031.3134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1820 0.0834 0.4150 1
Mg Mg1 4 0.0000 0.3791 0.2500 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.0000 0.2111 0.7500 1
Si Si4 8 0.1227 0.3518 0.1024 1
Si Si5 8 0.1803 0.2872 0.7077 1
O O6 8 0.0513 0.4215 0.9155 1
O O7 8 0.0736 0.2159 0.1708 1
O O8 8 0.0820 0.0429 0.9228 1
O O9 8 0.0934 0.1623 0.6797 1
O O10 8 0.1607 0.5110 0.2444 1
O O11 8 0.1995 0.2921 0.5624 1
O O12 8 0.2237 0.2901 0.1223 1
] | 2.464 | 0.116 | 0.5022 | 0.104 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.