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 | Rb2Hg3Se4 | data_[Rb8Hg12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6852]
_cell_length_b [12.0002]
_cell_length_c [14.8049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2Hg3Se4]
_chemical_formula_sum '[Rb8 Hg12 Se16]'
_cell_volume [1187.7078]
_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 0.2291 0.1203 0.5000 1
Hg Hg1 8 0.0000 0.1643 0.2500 1
Hg Hg2 4 0.0000 0.5000 0.2500 1
Se Se3 16 0.2236 0.3689 0.3637 1
] | 1.087 | 0.0 | 0.3303 | 0.0 |
MP | CoC8(NCl2)2 | data_[Co4C32N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6381]
_cell_length_b [8.4475]
_cell_length_c [17.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoC8(NCl2)2]
_chemical_formula_sum '[Co4 C32 N8 Cl16]'
_cell_volume [1721.1909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2213 0.2500 0.4547 1
C C1 8 0.0081 0.0974 0.6880 1
C C2 8 0.1640 0.1684 0.1797 1
C C3 4 0.0217 0.7500 0.2745 1
C C4 4 0.1486 0.2500 0.9672 1
C C5 4 0.1591 0.2500 0.1109 1
C C6 4 0.1954 0.7500 0.8736 1
N N7 4 0.0325 0.2500 0.6537 1
N N8 4 0.1532 0.2500 0.0354 1
Cl Cl9 8 0.1531 0.5793 0.8321 1
Cl Cl10 4 0.0501 0.2500 0.4156 1
Cl Cl11 4 0.1645 0.7500 0.0492 1
] | 0.199 | 1.473 | 0.1078 | 0.5624 |
MP | H3SNO3 | data_[H24S8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbca]
_cell_length_a [8.1365]
_cell_length_b [9.3810]
_cell_length_c [8.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H3SNO3]
_chemical_formula_sum '[H24 S8 N8 O24]'
_cell_volume [624.4648]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1454 0.5702 0.0926 1
H H1 8 0.1943 0.5241 0.5141 1
H H2 8 0.2499 0.6329 0.9288 1
S S3 8 0.0926 0.1707 0.1678 1
N N4 8 0.2396 0.0776 0.0382 1
O O5 8 0.0482 0.6775 0.4412 1
O O6 8 0.0751 0.0745 0.3057 1
O O7 8 0.1743 0.1953 0.7015 1
] | 5.57 | 0.022 | 0.7003 | 0.0285 |
MP | Na5B(SO4)4 | data_[Na20B4S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.7128]
_cell_length_b [9.4171]
_cell_length_c [16.9132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na5B(SO4)4]
_chemical_formula_sum '[Na20 B4 S16 O64]'
_cell_volume [1387.7045]
_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 0.0272 0.0075 0.9384 1
Na Na1 4 0.1531 0.7833 0.3438 1
Na Na2 4 0.1698 0.5451 0.9245 1
Na Na3 4 0.1719 0.6096 0.1325 1
Na Na4 4 0.2229 0.1630 0.2915 1
B B5 4 0.2194 0.9849 0.6173 1
S S6 4 0.0002 0.9531 0.1993 1
S S7 4 0.0589 0.1295 0.7333 1
S S8 4 0.1715 0.1717 0.4949 1
S S9 4 0.2062 0.2578 0.0401 1
O O10 4 0.0071 0.4791 0.2148 1
O O11 4 0.0083 0.8012 0.1813 1
O O12 4 0.0276 0.0964 0.4800 1
O O13 4 0.0575 0.2518 0.0784 1
O O14 4 0.0747 0.0358 0.6540 1
O O15 4 0.1048 0.6605 0.7659 1
O O16 4 0.1079 0.0395 0.8003 1
O O17 4 0.1205 0.5265 0.3448 1
O O18 4 0.1506 0.3107 0.5330 1
O O19 4 0.1581 0.0266 0.1781 1
O O20 4 0.1595 0.2534 0.7251 1
O O21 4 0.1795 0.8416 0.5883 1
O O22 4 0.2002 0.2041 0.9582 1
O O23 4 0.2218 0.6006 0.5440 1
O O24 4 0.2252 0.9202 0.0531 1
O O25 4 0.2291 0.8164 0.9248 1
] | 5.463 | 0.004 | 0.6954 | 0.0073 |
MP | NiP4H18C2N2O15 | data_[Ni2P8H36C4N4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3374]
_cell_length_b [9.4050]
_cell_length_c [9.5212]
_cell_angle_alpha [88.7601]
_cell_angle_beta [70.7010]
_cell_angle_gamma [89.6044]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiP4H18C2N2O15]
_chemical_formula_sum '[Ni2 P8 H36 C4 N4 O30]'
_cell_volume [788.9608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.0000 0.5000 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
P P2 2 0.1983 0.7032 0.5213 1
P P3 2 0.2469 0.1422 0.2126 1
P P4 2 0.2901 0.2004 0.5173 1
P P5 2 0.4344 0.6437 0.2211 1
H H6 2 0.0254 0.7388 0.3306 1
H H7 2 0.0358 0.3403 0.3115 1
H H8 2 0.0800 0.8411 0.9458 1
H H9 2 0.1036 0.1256 0.8170 1
H H10 2 0.1283 0.2678 0.8899 1
H H11 2 0.1349 0.6824 0.1600 1
H H12 2 0.1739 0.8322 0.2351 1
H H13 2 0.1784 0.4584 0.7382 1
H H14 2 0.1881 0.9673 0.9198 1
H H15 2 0.1965 0.5286 0.3348 1
H H16 2 0.2105 0.4908 0.8823 1
H H17 2 0.3882 0.1466 0.9638 1
H H18 2 0.3896 0.8261 0.7194 1
H H19 2 0.3979 0.0202 0.3373 1
H H20 2 0.4188 0.1583 0.6734 1
H H21 2 0.4448 0.8158 0.8655 1
H H22 2 0.4762 0.3985 0.0170 1
H H23 2 0.4880 0.6833 0.7417 1
C C24 2 0.2317 0.6406 0.3287 1
C C25 2 0.3740 0.1337 0.3267 1
N N26 2 0.1382 0.7260 0.2569 1
N N27 2 0.4793 0.7934 0.7537 1
O O28 2 0.0585 0.6103 0.6180 1
O O29 2 0.1028 0.1644 0.9115 1
O O30 2 0.1206 0.1661 0.5637 1
O O31 2 0.1302 0.0251 0.2755 1
O O32 2 0.1386 0.4416 0.8462 1
O O33 2 0.1628 0.8596 0.5205 1
O O34 2 0.1886 0.8656 0.8992 1
O O35 2 0.1948 0.2934 0.2018 1
O O36 2 0.3243 0.3569 0.5232 1
O O37 2 0.3404 0.6622 0.5573 1
O O38 2 0.3620 0.0890 0.0584 1
O O39 2 0.3674 0.1052 0.6107 1
O O40 2 0.4228 0.6161 0.0570 1
O O41 2 0.4898 0.4823 0.7293 1
O O42 2 0.4934 0.2112 0.7861 1
] | 4.561 | 0.127 | 0.6502 | 0.1113 |
MP | LaTl(PS3)2 | data_[La4Tl4P8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1640]
_cell_length_b [7.5798]
_cell_length_c [11.5288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaTl(PS3)2]
_chemical_formula_sum '[La4 Tl4 P8 S24]'
_cell_volume [1002.1763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3519 0.6057 0.0977 1
Tl Tl1 4 0.1265 0.0900 0.8742 1
P P2 4 0.2113 0.6217 0.7710 1
P P3 4 0.3271 0.1004 0.2550 1
S S4 4 0.1175 0.5265 0.8714 1
S S5 4 0.1314 0.7100 0.5970 1
S S6 4 0.2224 0.2142 0.6449 1
S S7 4 0.3276 0.6920 0.3653 1
S S8 4 0.4089 0.1872 0.4309 1
S S9 4 0.4441 0.5159 0.6853 1
] | 2.481 | 0.0 | 0.5038 | 0.0 |
MP | Mg2SiO4 | data_[Mg8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.8005]
_cell_length_b [9.5064]
_cell_length_c [9.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg8 Si4 O16]'
_cell_volume [252.1357]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.1397 0.1462 1
Mg Mg1 4 0.0000 0.3922 0.3149 1
Si Si2 4 0.0000 0.1265 0.5009 1
O O3 4 0.0000 0.0452 0.3375 1
O O4 4 0.0000 0.2043 0.6733 1
O O5 4 0.0000 0.2533 0.9546 1
O O6 4 0.0000 0.4947 0.0618 1
] | 4.458 | 0.213 | 0.6445 | 0.1634 |
MP | Sm2Co2O5 | data_[Sm8Co8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.1831]
_cell_length_b [5.7610]
_cell_length_c [5.4436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Sm2Co2O5]
_chemical_formula_sum '[Sm8 Co8 O20]'
_cell_volume [476.1559]
_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 8 0.1104 0.5252 0.0105 1
Co Co1 4 0.0000 0.0000 0.9922 1
Co Co2 4 0.2500 0.0596 0.0385 1
O O3 8 0.0233 0.2402 0.2519 1
O O4 8 0.1427 0.5953 0.4337 1
O O5 4 0.2500 0.1090 0.4132 1
] | 0.738 | 0.098 | 0.2627 | 0.0914 |
MP | Ca4Al3CrSiBO14 | data_[Ca4Al3Cr1Si1B1O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0586]
_cell_length_b [7.6904]
_cell_length_c [7.7179]
_cell_angle_alpha [89.3784]
_cell_angle_beta [88.9809]
_cell_angle_gamma [89.7992]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Al3CrSiBO14]
_chemical_formula_sum '[Ca4 Al3 Cr1 Si1 B1 O14]'
_cell_volume [300.1772]
_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 0.4766 0.1637 0.6428 1
Ca Ca1 1 0.4931 0.8412 0.3166 1
Ca Ca2 1 0.4999 0.6701 0.8550 1
Ca Ca3 1 0.5165 0.3484 0.1794 1
Al Al4 1 0.9588 0.1418 0.3548 1
Al Al5 1 0.9977 0.9842 0.0016 1
Al Al6 1 0.9989 0.5062 0.4888 1
Cr Cr7 1 0.0384 0.3617 0.8637 1
Si Si8 1 0.9454 0.8539 0.6440 1
B B9 1 0.0564 0.6458 0.1464 1
O O10 1 0.1809 0.5051 0.0219 1
O O11 1 0.1860 0.5994 0.3161 1
O O12 1 0.1956 0.8111 0.0808 1
O O13 1 0.1970 0.1519 0.9026 1
O O14 1 0.2049 0.4220 0.6584 1
O O15 1 0.2642 0.8540 0.6464 1
O O16 1 0.2999 0.1403 0.3579 1
O O17 1 0.6968 0.3634 0.8627 1
O O18 1 0.7749 0.6502 0.1459 1
O O19 1 0.7964 0.3354 0.4218 1
O O20 1 0.7989 0.9091 0.8295 1
O O21 1 0.8015 0.0844 0.1613 1
O O22 1 0.8062 0.6665 0.5980 1
O O23 1 0.8152 0.9902 0.5037 1
] | 2.52 | 0.043 | 0.5074 | 0.0483 |
MP | Li7Mn4P9O32 | data_[Li14Mn8P18O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [13.5860]
_cell_length_b [13.5860]
_cell_length_c [6.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Li7Mn4P9O32]
_chemical_formula_sum '[Li14 Mn8 P18 O64]'
_cell_volume [1218.7729]
_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 8 0.0918 0.2581 0.1625 1
Li Li1 4 0.0000 0.5000 0.3620 1
Li Li2 2 0.0000 0.0000 0.0000 1
Mn Mn3 8 0.1199 0.8016 0.3850 1
P P4 8 0.0622 0.3083 0.6125 1
P P5 8 0.1080 0.7552 0.8722 1
P P6 2 0.0000 0.0000 0.5000 1
O O7 8 0.0032 0.2793 0.8169 1
O O8 8 0.0151 0.2571 0.4288 1
O O9 8 0.0626 0.9346 0.3561 1
O O10 8 0.0661 0.4196 0.6022 1
O O11 8 0.0930 0.8095 0.0703 1
O O12 8 0.1444 0.8239 0.7066 1
O O13 8 0.1573 0.6643 0.3905 1
O O14 8 0.1657 0.2659 0.6510 1
] | 0.847 | 0.046 | 0.2856 | 0.0509 |
MP | Cr(NO2)2 | data_[Cr2N4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9449]
_cell_length_b [5.7169]
_cell_length_c [7.9502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cr(NO2)2]
_chemical_formula_sum '[Cr2 N4 O8]'
_cell_volume [254.3228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.3583 0.5000 0.6323 1
Cr Cr1 1 0.9781 0.0000 0.9904 1
N N2 1 0.0816 0.5000 0.5761 1
N N3 1 0.1159 0.5000 0.0398 1
N N4 1 0.3705 0.0000 0.6202 1
N N5 1 0.7448 0.0000 0.2567 1
O O6 2 0.4177 0.1855 0.5486 1
O O7 2 0.9464 0.2421 0.8674 1
O O8 1 0.0526 0.5000 0.1605 1
O O9 1 0.2231 0.0000 0.1572 1
O O10 1 0.4637 0.5000 0.8477 1
O O11 1 0.7363 0.0000 0.1012 1
] | 0.583 | 0.82 | 0.2266 | 0.404 |
MP | CsYZnSe3 | data_[Cs4Y4Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1811]
_cell_length_b [16.2180]
_cell_length_c [11.0344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsYZnSe3]
_chemical_formula_sum '[Cs4 Y4 Zn4 Se12]'
_cell_volume [748.2304]
_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 0.2582 0.7500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4602 0.2500 1
Se Se3 8 0.0000 0.3832 0.0586 1
Se Se4 4 0.0000 0.0541 0.2500 1
] | 2.112 | 0.0 | 0.4673 | 0.0 |
MP | AgB3O5 | data_[Ag4B12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.3923]
_cell_length_b [8.3969]
_cell_length_c [3.9362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AgB3O5]
_chemical_formula_sum '[Ag4 B12 O20]'
_cell_volume [343.4865]
_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 0.0795 0.9080 0.2417 1
B B1 4 0.0289 0.6010 0.8221 1
B B2 4 0.1624 0.2528 0.0915 1
B B3 4 0.1873 0.5391 0.2797 1
O O4 4 0.0335 0.2548 0.1869 1
O O5 4 0.0726 0.4930 0.5212 1
O O6 4 0.1346 0.6447 0.0282 1
O O7 4 0.2038 0.1099 0.9576 1
O O8 4 0.2352 0.3872 0.1318 1
] | 2.327 | 0.018 | 0.4891 | 0.0243 |
MP | HgC2(SN)2 | data_[Hg2C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0651]
_cell_length_b [4.1145]
_cell_length_c [6.5723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgC2(SN)2]
_chemical_formula_sum '[Hg2 C4 S4 N4]'
_cell_volume [298.3933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.0000 1
C C1 4 0.2395 0.5000 0.7761 1
S S2 4 0.1272 0.0000 0.3211 1
N N3 4 0.1421 0.5000 0.8388 1
] | 2.12 | 0.236 | 0.4681 | 0.176 |
MP | LiMn(PO4)2 | data_[Li2Mn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8626]
_cell_length_b [8.3737]
_cell_length_c [7.9160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn(PO4)2]
_chemical_formula_sum '[Li2 Mn2 P4 O16]'
_cell_volume [266.9610]
_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 0.5000 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
P P2 4 0.2146 0.1728 0.2406 1
O O3 4 0.1340 0.6300 0.4486 1
O O4 4 0.2063 0.1421 0.7678 1
O O5 4 0.3003 0.0964 0.4409 1
O O6 4 0.4786 0.1297 0.1965 1
] | 0.6 | 0.232 | 0.2308 | 0.1738 |
MP | Lu2PbS4 | data_[Lu8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9257]
_cell_length_b [3.9226]
_cell_length_c [14.1811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Lu2PbS4]
_chemical_formula_sum '[Lu8 Pb4 S16]'
_cell_volume [663.3825]
_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
[
Lu Lu0 4 0.0662 0.7500 0.1109 1
Lu Lu1 4 0.0808 0.7500 0.6002 1
Pb Pb2 4 0.2415 0.7500 0.3372 1
S S3 4 0.0236 0.2500 0.7153 1
S S4 4 0.0846 0.7500 0.9234 1
S S5 4 0.1281 0.2500 0.4741 1
S S6 4 0.2073 0.2500 0.1706 1
] | 2.302 | 0.0 | 0.4867 | 0.0 |
MP | BeSe | data_[Be4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.1838]
_cell_length_b [5.1838]
_cell_length_c [5.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeSe]
_chemical_formula_sum '[Be4 Se4]'
_cell_volume [139.2947]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
] | 2.664 | 0.0 | 0.5203 | 0.0 |
MP | Li2FeSiO4 | data_[Li4Fe2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.0392]
_cell_length_b [5.4984]
_cell_length_c [8.0328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2FeSiO4]
_chemical_formula_sum '[Li4 Fe2 Si2 O8]'
_cell_volume [174.5537]
_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 0.5045 0.3167 0.5017 1
Li Li1 2 0.7529 0.1535 0.2530 1
Fe Fe2 2 0.0092 0.3315 0.0113 1
Si Si3 2 0.2616 0.1753 0.7541 1
O O4 2 0.1513 0.1075 0.2547 1
O O5 2 0.3779 0.3232 0.9705 1
O O6 2 0.5872 0.1743 0.7522 1
O O7 2 0.9383 0.3133 0.5358 1
] | 3.289 | 0.004 | 0.5702 | 0.0073 |
MP | BaNbTePO8 | data_[Ba8Nb8Te8P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8529]
_cell_length_b [7.6951]
_cell_length_c [27.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaNbTePO8]
_chemical_formula_sum '[Ba8 Nb8 Te8 P8 O64]'
_cell_volume [1468.9859]
_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 0.0305 0.6423 0.1990 1
Nb Nb1 8 0.2363 0.5844 0.4353 1
Te Te2 8 0.2072 0.1386 0.5725 1
P P3 8 0.0350 0.6771 0.3231 1
O O4 8 0.0275 0.5492 0.0828 1
O O5 8 0.0412 0.1672 0.0596 1
O O6 8 0.0688 0.0233 0.2014 1
O O7 8 0.1253 0.2068 0.6519 1
O O8 8 0.1463 0.7132 0.7855 1
O O9 8 0.1789 0.1493 0.9316 1
O O10 8 0.1904 0.6135 0.3607 1
O O11 8 0.2165 0.0931 0.5035 1
] | 2.837 | 0.0 | 0.535 | 0.0 |
MP | KMnAs3F18 | data_[K4Mn4As12F72]
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
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8408]
_cell_length_b [14.4285]
_cell_length_c [9.7708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KMnAs3F18]
_chemical_formula_sum '[K4 Mn4 As12 F72]'
_cell_volume [1528.3176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0809 0.2500 0.4751 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
As As2 8 0.2002 0.5532 0.6893 1
As As3 4 0.0280 0.7500 0.1179 1
F F4 8 0.0292 0.6237 0.1155 1
F F5 8 0.0766 0.5571 0.8168 1
F F6 8 0.1200 0.6366 0.5925 1
F F7 8 0.1235 0.0352 0.6004 1
F F8 8 0.1760 0.0522 0.0633 1
F F9 8 0.2215 0.5289 0.2874 1
F F10 8 0.2238 0.1434 0.2774 1
F F11 4 0.0194 0.2500 0.0537 1
F F12 4 0.0767 0.7500 0.2892 1
F F13 4 0.1248 0.2500 0.8254 1
F F14 4 0.1834 0.7500 0.0654 1
] | 3.269 | 0.115 | 0.5687 | 0.1033 |
MP | Mg3SbN | data_[Mg3Sb1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3775]
_cell_length_b [4.3775]
_cell_length_c [4.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mg3SbN]
_chemical_formula_sum '[Mg3 Sb1 N1]'
_cell_volume [83.8865]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
] | 1.623 | 0.0 | 0.4101 | 0.0 |
MP | P2H16PbC6(NO3)2 | data_[P8H64Pb4C24N8O24]
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
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.5747]
_cell_length_b [8.5747]
_cell_length_c [21.8771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [P2H16PbC6(NO3)2]
_chemical_formula_sum '[P8 H64 Pb4 C24 N8 O24]'
_cell_volume [1608.5280]
_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 8 0.0998 0.1595 0.7184 1
H H1 8 0.0026 0.8214 0.6985 1
H H2 8 0.0503 0.0654 0.3829 1
H H3 8 0.0686 0.7356 0.7676 1
H H4 8 0.0859 0.7104 0.9766 1
H H5 8 0.1052 0.2658 0.3688 1
H H6 8 0.1197 0.2506 0.6151 1
H H7 8 0.1386 0.7678 0.5233 1
H H8 8 0.1963 0.7500 0.0442 1
Pb Pb9 4 0.2157 0.7843 0.2500 1
C C10 8 0.0285 0.8455 0.7468 1
C C11 8 0.1381 0.1428 0.3628 1
C C12 8 0.2005 0.7455 0.9942 1
N N13 8 0.0366 0.6250 0.3643 1
O O14 8 0.0207 0.4196 0.9143 1
O O15 8 0.0298 0.4343 0.0715 1
O O16 8 0.0673 0.7709 0.3561 1
] | 3.238 | 0.492 | 0.5664 | 0.2926 |
MP | Tl3VS4 | data_[Tl6V2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.6747]
_cell_length_b [7.6747]
_cell_length_c [7.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Tl3VS4]
_chemical_formula_sum '[Tl6 V2 S8]'
_cell_volume [452.0438]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0000 0.0000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
S S2 8 0.1631 0.1631 0.1631 1
] | 1.955 | 0.0 | 0.4501 | 0.0 |
MP | Rb3H(SO4)2 | data_[Rb12H4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5238]
_cell_length_b [6.0112]
_cell_length_c [10.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3H(SO4)2]
_chemical_formula_sum '[Rb12 H4 S8 O32]'
_cell_volume [941.1624]
_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 0.1898 0.2235 0.1523 1
Rb Rb1 4 0.0000 0.2441 0.7500 1
H H2 4 0.0000 0.5000 0.0000 1
S S3 8 0.1152 0.2835 0.4648 1
O O4 8 0.0141 0.3275 0.4461 1
O O5 8 0.1247 0.0724 0.3966 1
O O6 8 0.1516 0.2692 0.6097 1
O O7 8 0.1527 0.4748 0.4052 1
] | 5.251 | 0.0 | 0.6854 | 0.0 |
MP | SrPrGa3O7 | data_[Sr4Pr4Ga12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.4205]
_cell_length_b [11.4748]
_cell_length_c [5.3679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrPrGa3O7]
_chemical_formula_sum '[Sr4 Pr4 Ga12 O28]'
_cell_volume [703.4615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1616 0.5098 1
Pr Pr1 4 0.1628 0.5000 0.4891 1
Ga Ga2 4 0.0000 0.3572 0.9654 1
Ga Ga3 4 0.1445 0.0000 0.0342 1
Ga Ga4 4 0.2500 0.2500 0.0015 1
O O5 8 0.1270 0.2919 0.7950 1
O O6 8 0.2173 0.1236 0.2090 1
O O7 4 0.0000 0.3697 0.3042 1
O O8 4 0.1494 0.0000 0.6974 1
O O9 2 0.0000 0.0000 0.1863 1
O O10 2 0.0000 0.5000 0.7945 1
] | 3.239 | 0.0 | 0.5665 | 0.0 |
MP | Zr2SN2 | data_[Zr4S2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6470]
_cell_length_b [3.6470]
_cell_length_c [12.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr2SN2]
_chemical_formula_sum '[Zr4 S2 N4]'
_cell_volume [148.8407]
_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
[
Zr Zr0 4 0.3333 0.6667 0.6025 1
S S1 2 0.0000 0.0000 0.2500 1
N N2 4 0.3333 0.6667 0.0683 1
] | 0.564 | 0.0 | 0.2218 | 0.0 |
MP | Sr4Ti3Nb2O15 | data_[Sr12Ti9Nb6O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
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 [5.6184]
_cell_length_b [5.6184]
_cell_length_c [34.5204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr4Ti3Nb2O15]
_chemical_formula_sum '[Sr12 Ti9 Nb6 O45]'
_cell_volume [943.6827]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.1987 1
Sr Sr1 6 0.0000 0.0000 0.4010 1
Ti Ti2 6 0.0000 0.0000 0.1003 1
Ti Ti3 3 -0.0000 -0.0000 0.5000 1
Nb Nb4 6 0.0000 0.0000 0.2997 1
O O5 18 0.0004 0.5002 0.1998 1
O O6 18 0.0059 0.5030 0.4027 1
O O7 9 0.0000 0.5000 0.0000 1
] | 1.653 | 0.03 | 0.4139 | 0.0364 |
MP | Ba3MgTa2O9 | data_[Ba3Mg1Ta2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8434]
_cell_length_b [5.8434]
_cell_length_c [7.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3MgTa2O9]
_chemical_formula_sum '[Ba3 Mg1 Ta2 O9]'
_cell_volume [212.2799]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6641 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
Ta Ta3 2 0.3333 0.6667 0.1768 1
O O4 6 0.1721 0.3442 0.3246 1
O O5 3 0.0000 0.5000 0.0000 1
] | 3.273 | 0.0 | 0.569 | 0.0 |
MP | K2LaBr5 | data_[K8La4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7253]
_cell_length_b [9.3669]
_cell_length_c [8.6547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2LaBr5]
_chemical_formula_sum '[K8 La4 Br20]'
_cell_volume [1112.6874]
_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 0.1711 0.0053 0.9503 1
La La1 4 0.0056 0.2500 0.4236 1
Br Br2 8 0.0779 0.5435 0.3348 1
Br Br3 4 0.0072 0.2500 0.0744 1
Br Br4 4 0.1810 0.2500 0.6272 1
Br Br5 4 0.2053 0.7500 0.6647 1
] | 3.376 | 0.0 | 0.5765 | 0.0 |
MP | KMg2As2H31O23 | data_[K1Mg2As2H31O23]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4585]
_cell_length_b [6.6838]
_cell_length_c [12.9014]
_cell_angle_alpha [86.6553]
_cell_angle_beta [83.7554]
_cell_angle_gamma [88.3892]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KMg2As2H31O23]
_chemical_formula_sum '[K1 Mg2 As2 H31 O23]'
_cell_volume [552.5420]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.4857 0.4150 0.2769 1
Mg Mg1 1 0.0093 0.4995 0.4938 1
Mg Mg2 1 0.4991 0.4992 0.9980 1
As As3 1 0.1345 0.0617 0.8007 1
As As4 1 0.8752 0.9547 0.1900 1
H H5 1 0.0062 0.9934 0.9803 1
H H6 1 0.0122 0.7054 0.6752 1
H H7 1 0.0144 0.4665 0.7118 1
H H8 1 0.1301 0.1268 0.5866 1
H H9 1 0.1446 0.6722 0.9305 1
H H10 1 0.1524 0.4487 0.8910 1
H H11 1 0.1952 0.0162 0.3295 1
H H12 1 0.2294 0.1927 0.0906 1
H H13 1 0.2297 0.7069 0.1393 1
H H14 1 0.2497 0.1477 0.4726 1
H H15 1 0.3129 0.7674 0.4170 1
H H16 1 0.3201 0.5960 0.6609 1
H H17 1 0.3851 0.6225 0.5092 1
H H18 1 0.4462 0.9872 0.3010 1
H H19 1 0.4634 0.7964 0.1412 1
H H20 1 0.4646 0.1410 0.1154 1
H H21 1 0.5294 0.8441 0.8712 1
H H22 1 0.5381 0.4958 0.6294 1
H H23 1 0.5392 0.2079 0.8559 1
H H24 1 0.5606 0.0056 0.6868 1
H H25 1 0.7062 0.2075 0.5684 1
H H26 1 0.7228 0.2859 0.4501 1
H H27 1 0.7557 0.8122 0.9089 1
H H28 1 0.7573 0.8344 0.5268 1
H H29 1 0.7692 0.3006 0.8591 1
H H30 1 0.8121 0.9949 0.6667 1
H H31 1 0.8488 0.5542 0.1075 1
H H32 1 0.8521 0.3258 0.0727 1
H H33 1 0.8734 0.8728 0.4114 1
H H34 1 0.9778 0.2935 0.3119 1
H H35 1 0.9797 0.5372 0.2775 1
O O36 1 0.0156 0.9154 0.9117 1
O O37 1 0.0183 0.5666 0.6503 1
O O38 1 0.0379 0.3019 0.8130 1
O O39 1 0.0506 0.9591 0.6946 1
O O40 1 0.1744 0.2261 0.5280 1
O O41 1 0.2181 0.5411 0.9357 1
O O42 1 0.3052 0.6252 0.4458 1
O O43 1 0.3322 0.0053 0.3604 1
O O44 1 0.3681 0.2523 0.0962 1
O O45 1 0.3829 0.6812 0.1218 1
O O46 1 0.3978 0.0384 0.8014 1
O O47 1 0.4612 0.6233 0.6278 1
O O48 1 0.6068 0.9693 0.1938 1
O O49 1 0.6194 0.7492 0.9094 1
O O50 1 0.6224 0.3012 0.8914 1
O O51 1 0.6809 0.0135 0.6310 1
O O52 1 0.7299 0.3350 0.5191 1
O O53 1 0.7628 0.4499 0.0808 1
O O54 1 0.8400 0.7682 0.4687 1
O O55 1 0.9443 0.0470 0.3040 1
O O56 1 0.9679 0.7109 0.1802 1
O O57 1 0.9876 0.0978 0.0832 1
O O58 1 0.9934 0.4323 0.3359 1
] | 4.415 | 0.017 | 0.6421 | 0.0232 |
MP | PrRh | data_[Pr4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9745]
_cell_length_b [11.0581]
_cell_length_c [4.3083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PrRh]
_chemical_formula_sum '[Pr4 Rh4]'
_cell_volume [189.3529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.1408 0.7500 1
Rh Rh1 4 0.0000 0.4151 0.7500 1
] | 0.176 | 0.0 | 0.0985 | 0.0 |
MP | Ca(PO3)2 | data_[Ca16P32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.8787]
_cell_length_b [20.3120]
_cell_length_c [6.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca(PO3)2]
_chemical_formula_sum '[Ca16 P32 O96]'
_cell_volume [1923.3830]
_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
[
Ca Ca0 4 0.0851 0.4442 0.3043 1
Ca Ca1 4 0.0861 0.0655 0.8109 1
Ca Ca2 4 0.3302 0.1903 0.8152 1
Ca Ca3 4 0.3385 0.3092 0.2995 1
P P4 4 0.0033 0.1761 0.1645 1
P P5 4 0.0191 0.3082 0.6406 1
P P6 4 0.1568 0.2010 0.4776 1
P P7 4 0.1695 0.3299 0.9619 1
P P8 4 0.2514 0.4302 0.6771 1
P P9 4 0.2707 0.0554 0.1353 1
P P10 4 0.4030 0.0543 0.4951 1
P P11 4 0.4315 0.4315 0.9330 1
O O12 4 0.0009 0.4654 0.9346 1
O O13 4 0.0074 0.1593 0.9507 1
O O14 4 0.0273 0.3718 0.5339 1
O O15 4 0.0619 0.3131 0.8675 1
O O16 4 0.0908 0.2569 0.5556 1
O O17 4 0.1124 0.1921 0.2543 1
O O18 4 0.1481 0.1398 0.5970 1
O O19 4 0.1626 0.3520 0.1702 1
O O20 4 0.1838 0.4846 0.6039 1
O O21 4 0.1914 0.0133 0.2016 1
O O22 4 0.1964 0.3929 0.8402 1
O O23 4 0.2385 0.2741 0.9393 1
O O24 4 0.2409 0.1101 0.9948 1
O O25 4 0.2581 0.2272 0.4744 1
O O26 4 0.2873 0.3840 0.5300 1
O O27 4 0.3351 0.0870 0.3196 1
O O28 4 0.3404 0.4643 0.8076 1
O O29 4 0.3501 0.0136 0.0327 1
O O30 4 0.4006 0.3864 0.0891 1
O O31 4 0.4061 0.0996 0.6688 1
O O32 4 0.4193 0.2212 0.1396 1
O O33 4 0.4351 0.2707 0.7120 1
O O34 4 0.4843 0.3924 0.7700 1
O O35 4 0.4993 0.4865 0.0006 1
] | 5.532 | 0.011 | 0.6985 | 0.0164 |
MP | RbBa2I5 | data_[Rb4Ba8I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5861]
_cell_length_b [9.4924]
_cell_length_c [15.0857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbBa2I5]
_chemical_formula_sum '[Rb4 Ba8 I20]'
_cell_volume [1515.9187]
_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 0.4930 0.5208 0.8212 1
Ba Ba1 4 0.0003 0.5247 0.8203 1
Ba Ba2 4 0.2494 0.5785 0.5079 1
I I3 4 0.0445 0.1640 0.9021 1
I I4 4 0.2196 0.1666 0.1842 1
I I5 4 0.2214 0.5420 0.0028 1
I I6 4 0.2310 0.6974 0.2813 1
I I7 4 0.4585 0.1645 0.9090 1
] | 3.777 | 0.0 | 0.6037 | 0.0 |
MP | LiIn(MoO4)2 | data_[Li4In4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
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 [9.6689]
_cell_length_b [11.7051]
_cell_length_c [5.0934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiIn(MoO4)2]
_chemical_formula_sum '[Li4 In4 Mo8 O32]'
_cell_volume [576.1797]
_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 0.4154 0.2500 1
In In1 4 0.0000 0.0918 0.7500 1
Mo Mo2 8 0.2320 0.3410 0.7500 1
O O3 8 0.1226 0.0647 0.1102 1
O O4 8 0.1241 0.4408 0.5934 1
O O5 8 0.1384 0.3064 0.0432 1
O O6 8 0.1476 0.1999 0.5678 1
] | 2.827 | 0.022 | 0.5342 | 0.0285 |
MP | MgV4Cu3O14 | data_[Mg1V4Cu3O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6344]
_cell_length_b [5.6891]
_cell_length_c [10.2647]
_cell_angle_alpha [104.0147]
_cell_angle_beta [103.4229]
_cell_angle_gamma [92.2079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgV4Cu3O14]
_chemical_formula_sum '[Mg1 V4 Cu3 O14]'
_cell_volume [308.9463]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.9114 0.7620 0.0224 1
V V1 1 0.0502 0.4969 0.7120 1
V V2 1 0.4931 0.0488 0.2120 1
V V3 1 0.4986 0.9530 0.7861 1
V V4 1 0.9516 0.4970 0.2885 1
Cu Cu5 1 0.1155 0.2650 0.9855 1
Cu Cu6 1 0.2685 0.1230 0.4876 1
Cu Cu7 1 0.7368 0.8769 0.5135 1
O O8 1 0.0256 0.5105 0.1323 1
O O9 1 0.0389 0.2103 0.6021 1
O O10 1 0.1477 0.3296 0.3706 1
O O11 1 0.1996 0.0276 0.1006 1
O O12 1 0.3299 0.1496 0.8692 1
O O13 1 0.3566 0.6459 0.7520 1
O O14 1 0.4887 0.9833 0.3718 1
O O15 1 0.5108 0.0144 0.6248 1
O O16 1 0.6417 0.3502 0.2484 1
O O17 1 0.6576 0.8491 0.1311 1
O O18 1 0.7843 0.9729 0.8927 1
O O19 1 0.8529 0.6648 0.6306 1
O O20 1 0.9611 0.7851 0.3959 1
O O21 1 0.9786 0.4842 0.8704 1
] | 0.348 | 0.0 | 0.1605 | 0.0 |
MP | CaCd(WO4)2 | data_[Ca2Cd2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.3276]
_cell_length_b [5.3276]
_cell_length_c [11.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CaCd(WO4)2]
_chemical_formula_sum '[Ca2 Cd2 W4 O16]'
_cell_volume [321.1558]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.7500 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
W W3 2 0.0000 0.5000 0.2500 1
O O4 8 0.1546 0.2563 0.1617 1
O O5 8 0.1564 0.7581 0.5886 1
] | 3.164 | 0.045 | 0.5609 | 0.0501 |
MP | Cs3Re6(SCl)7 | data_[Cs6Re12S14Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.4642]
_cell_length_b [13.2876]
_cell_length_c [11.3842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cs3Re6(SCl)7]
_chemical_formula_sum '[Cs6 Re12 S14 Cl14]'
_cell_volume [1371.8128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0243 0.7594 0.8857 1
Cs Cs1 2 0.0262 0.7405 0.3869 1
Cs Cs2 2 0.4997 0.9989 0.7497 1
Re Re3 2 0.3625 0.0531 0.1135 1
Re Re4 2 0.3633 0.4499 0.6123 1
Re Re5 2 0.3850 0.0431 0.3480 1
Re Re6 2 0.3860 0.4599 0.8489 1
Re Re7 2 0.3980 0.8799 0.2251 1
Re Re8 2 0.4007 0.6224 0.7253 1
S S9 2 0.1761 0.5246 0.6920 1
S S10 2 0.1774 0.9748 0.1924 1
S S11 2 0.3604 0.2013 0.2378 1
S S12 2 0.3870 0.6025 0.5114 1
S S13 2 0.3875 0.8968 0.0112 1
S S14 2 0.4288 0.6210 0.9428 1
S S15 2 0.4295 0.8781 0.4433 1
Cl Cl16 2 0.1795 0.1149 0.9311 1
Cl Cl17 2 0.1813 0.3860 0.4336 1
Cl Cl18 2 0.2336 0.0941 0.4778 1
Cl Cl19 2 0.2348 0.4067 0.9756 1
Cl Cl20 2 0.2616 0.7811 0.6903 1
Cl Cl21 2 0.2632 0.7201 0.1910 1
Cl Cl22 2 0.3568 0.2910 0.7376 1
] | 2.372 | 0.0 | 0.4935 | 0.0 |
MP | HgC8(I2N)2 | data_[Hg4C32I16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4766]
_cell_length_b [14.2291]
_cell_length_c [17.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HgC8(I2N)2]
_chemical_formula_sum '[Hg4 C32 I16 N8]'
_cell_volume [2163.5919]
_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
[
Hg Hg0 4 0.0027 0.5721 0.3569 1
C C1 4 0.0399 0.3080 0.5964 1
C C2 4 0.0410 0.2348 0.6508 1
C C3 4 0.0432 0.3920 0.0517 1
C C4 4 0.0719 0.8897 0.3724 1
C C5 4 0.0877 0.3656 0.1439 1
C C6 4 0.1267 0.6355 0.7637 1
C C7 4 0.1779 0.2574 0.6175 1
C C8 4 0.1845 0.4062 0.0891 1
I I9 4 0.0781 0.5938 0.5648 1
I I10 4 0.0876 0.7600 0.0977 1
I I11 4 0.2021 0.9661 0.6481 1
I I12 4 0.2033 0.3755 0.8405 1
N N13 4 0.0451 0.6831 0.8027 1
N N14 4 0.1141 0.8780 0.4467 1
] | 1.78 | 1.147 | 0.4297 | 0.491 |
MP | Lu(PO3)3 | data_[Lu24P72O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [21.1460]
_cell_length_b [21.1460]
_cell_length_c [12.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu(PO3)3]
_chemical_formula_sum '[Lu24 P72 O216]'
_cell_volume [4739.7200]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 18 0.0322 0.7746 0.2363 1
Lu Lu1 3 0.0000 0.0000 0.0000 1
Lu Lu2 3 0.0000 0.0000 0.5000 1
P P3 18 0.0271 0.2742 0.0401 1
P P4 18 0.0286 0.1540 0.1716 1
P P5 18 0.0415 0.5446 0.1672 1
P P6 18 0.0816 0.1649 0.6468 1
O O7 18 0.0003 0.2048 0.1186 1
O O8 18 0.0015 0.0854 0.1058 1
O O9 18 0.0077 0.4533 0.7331 1
O O10 18 0.0079 0.6525 0.5927 1
O O11 18 0.0127 0.8614 0.7139 1
O O12 18 0.0209 0.2497 0.9240 1
O O13 18 0.0209 0.4659 0.1545 1
O O14 18 0.0231 0.0931 0.6029 1
O O15 18 0.0399 0.5864 0.0694 1
O O16 18 0.0584 0.2109 0.7087 1
O O17 18 0.0759 0.8656 0.5475 1
O O18 18 0.0900 0.8914 0.1955 1
] | 0.0 | 0.004 | 0.0 | 0.0073 |
MP | Mg(GaO2)2 | data_[Mg12Ga24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2446]
_cell_length_b [5.9816]
_cell_length_c [14.4952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg(GaO2)2]
_chemical_formula_sum '[Mg12 Ga24 O48]'
_cell_volume [888.2389]
_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
[
Mg Mg0 2 0.1663 0.5000 0.6670 1
Mg Mg1 2 0.1673 0.0000 0.1680 1
Mg Mg2 2 0.3330 0.0000 0.3338 1
Mg Mg3 2 0.3344 0.5000 0.8324 1
Mg Mg4 2 0.3383 0.0000 0.9587 1
Mg Mg5 2 0.4999 0.0000 0.5002 1
Ga Ga6 4 0.0821 0.2468 0.8325 1
Ga Ga7 4 0.2499 0.2504 0.5003 1
Ga Ga8 4 0.4152 0.2466 0.1683 1
Ga Ga9 2 0.0063 0.0000 0.6205 1
Ga Ga10 2 0.1596 0.5000 0.0409 1
Ga Ga11 2 0.1733 0.5000 0.2910 1
Ga Ga12 2 0.3267 0.0000 0.7115 1
Ga Ga13 2 0.4933 0.5000 0.3783 1
Ga Ga14 2 0.4996 0.5000 0.9955 1
O O15 4 0.0750 0.2354 0.0843 1
O O16 4 0.0914 0.2597 0.5791 1
O O17 4 0.2419 0.2587 0.7545 1
O O18 4 0.2565 0.2427 0.2471 1
O O19 4 0.4086 0.2406 0.4206 1
O O20 4 0.4290 0.2698 0.9136 1
O O21 2 0.0031 0.0000 0.7516 1
O O22 2 0.0045 0.5000 0.7551 1
O O23 2 0.1542 0.0000 0.9122 1
O O24 2 0.1633 0.5000 0.9106 1
O O25 2 0.1706 0.5000 0.4229 1
O O26 2 0.1716 0.0000 0.4208 1
O O27 2 0.3276 0.5000 0.5787 1
O O28 2 0.3293 0.0000 0.5783 1
O O29 2 0.3398 0.0000 0.0968 1
O O30 2 0.3408 0.5000 0.0845 1
O O31 2 0.4949 0.5000 0.2439 1
O O32 2 0.4970 0.0000 0.2470 1
] | 2.736 | 0.004 | 0.5265 | 0.0073 |
MP | TbCu(MoO4)2 | data_[Tb8Cu8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9052]
_cell_length_b [14.7535]
_cell_length_c [10.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TbCu(MoO4)2]
_chemical_formula_sum '[Tb8 Cu8 Mo16 O64]'
_cell_volume [1506.6053]
_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
[
Tb Tb0 8 0.2215 0.6039 0.4655 1
Cu Cu1 8 0.1888 0.6972 0.8169 1
Mo Mo2 8 0.0009 0.5570 0.7808 1
Mo Mo3 8 0.1680 0.1531 0.1028 1
O O4 8 0.0097 0.6682 0.4119 1
O O5 8 0.0989 0.0226 0.3704 1
O O6 8 0.1031 0.1232 0.6121 1
O O7 8 0.1068 0.5021 0.3291 1
O O8 8 0.1092 0.6325 0.6796 1
O O9 8 0.2068 0.0373 0.0731 1
O O10 8 0.2245 0.1800 0.2660 1
O O11 8 0.2437 0.7283 0.9888 1
] | 1.935 | 0.012 | 0.4479 | 0.0176 |
MP | DyCuPbSe3 | data_[Dy4Cu4Pb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6076]
_cell_length_b [4.0624]
_cell_length_c [13.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyCuPbSe3]
_chemical_formula_sum '[Dy4 Cu4 Pb4 Se12]'
_cell_volume [587.2901]
_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 4 0.0143 0.2500 0.2424 1
Cu Cu1 4 0.2411 0.2500 0.7226 1
Pb Pb2 4 0.2253 0.7500 0.5049 1
Se Se3 4 0.0508 0.2500 0.6157 1
Se Se4 4 0.0838 0.7500 0.1057 1
Se Se5 4 0.2396 0.7500 0.8305 1
] | 1.209 | 0.0 | 0.3505 | 0.0 |
MP | SnH46C18(Br2N)2 | data_[Sn2H92C36Br8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8919]
_cell_length_b [10.7983]
_cell_length_c [16.6095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH46C18(Br2N)2]
_chemical_formula_sum '[Sn2 H92 C36 Br8 N4]'
_cell_volume [1549.4353]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0053 0.6518 0.8210 1
H H2 4 0.0282 0.5648 0.9198 1
H H3 4 0.0579 0.0137 0.1818 1
H H4 4 0.0824 0.6246 0.2013 1
H H5 4 0.1256 0.5187 0.8704 1
H H6 4 0.1331 0.5228 0.3015 1
H H7 4 0.1776 0.0272 0.5994 1
H H8 4 0.2032 0.6321 0.1331 1
H H9 4 0.2047 0.0981 0.1856 1
H H10 4 0.2119 0.1768 0.8514 1
H H11 4 0.2132 0.5690 0.6943 1
H H12 4 0.2359 0.1798 0.7037 1
H H13 4 0.2648 0.7463 0.8219 1
H H14 4 0.3442 0.2153 0.3634 1
H H15 4 0.3572 0.7433 0.7626 1
H H16 4 0.3799 0.5594 0.0967 1
H H17 4 0.3876 0.5539 0.4046 1
H H18 4 0.4145 0.1472 0.9352 1
H H19 4 0.4328 0.1354 0.7954 1
H H20 4 0.4675 0.0507 0.6962 1
H H21 4 0.4687 0.7328 0.8962 1
H H22 4 0.4904 0.6109 0.2240 1
H H23 4 0.4963 0.0571 0.1371 1
C C24 4 0.0166 0.5577 0.8497 1
C C25 4 0.1129 0.5286 0.2282 1
C C26 4 0.1379 0.0123 0.1629 1
C C27 4 0.2578 0.5405 0.1576 1
C C28 4 0.3167 0.1301 0.7755 1
C C29 4 0.3205 0.1853 0.8610 1
C C30 4 0.3665 0.7230 0.3285 1
C C31 4 0.3911 0.5840 0.3430 1
C C32 4 0.4090 0.5393 0.1714 1
Br Br33 4 0.1262 0.2256 0.9934 1
Br Br34 4 0.2384 0.6341 0.5180 1
N N35 4 0.2698 0.5059 0.2514 1
] | 3.764 | 0.125 | 0.6029 | 0.11 |
MP | Si2Ag6O7 | data_[Si8Ag24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4417]
_cell_length_b [9.8513]
_cell_length_c [16.2416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Si2Ag6O7]
_chemical_formula_sum '[Si8 Ag24 O28]'
_cell_volume [870.6200]
_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
[
Si Si0 2 0.2468 0.7461 0.6930 1
Si Si1 2 0.2480 0.9374 0.5395 1
Si Si2 2 0.2522 0.9529 0.0627 1
Si Si3 2 0.2776 0.7385 0.1965 1
Ag Ag4 2 0.1619 0.4992 0.0802 1
Ag Ag5 2 0.2614 0.4634 0.2914 1
Ag Ag6 2 0.2678 0.4832 0.8025 1
Ag Ag7 2 0.2719 0.0023 0.3279 1
Ag Ag8 2 0.2776 0.4858 0.5719 1
Ag Ag9 2 0.2808 0.1972 0.6671 1
Ag Ag10 2 0.2813 0.6885 0.9236 1
Ag Ag11 2 0.2829 0.2205 0.4537 1
Ag Ag12 2 0.2863 0.2061 0.1862 1
Ag Ag13 2 0.2875 0.2567 0.9796 1
Ag Ag14 2 0.2887 0.6675 0.4278 1
Ag Ag15 2 0.3289 0.9838 0.8244 1
O O16 2 0.0729 0.6480 0.2448 1
O O17 2 0.1321 0.8101 0.7772 1
O O18 2 0.1329 0.0895 0.5570 1
O O19 2 0.1364 0.8585 0.1392 1
O O20 2 0.1416 0.8326 0.6117 1
O O21 2 0.1450 0.1093 0.0739 1
O O22 2 0.1473 0.5876 0.6827 1
O O23 2 0.1508 0.8921 0.9745 1
O O24 2 0.1534 0.8805 0.4497 1
O O25 2 0.4341 0.6441 0.1296 1
O O26 2 0.4446 0.4537 0.9314 1
O O27 2 0.4469 0.2530 0.3094 1
O O28 2 0.4470 0.4428 0.4517 1
O O29 2 0.4653 0.8199 0.2598 1
] | 0.33 | 0.049 | 0.1547 | 0.0535 |
MP | KAlTe2 | data_[K16Al16Te32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9749]
_cell_length_b [11.9664]
_cell_length_c [16.8209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KAlTe2]
_chemical_formula_sum '[K16 Al16 Te32]'
_cell_volume [2371.8342]
_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 8 0.0350 0.1859 0.3910 1
K K1 8 0.2167 0.4374 0.1177 1
Al Al2 8 0.1012 0.1890 0.6619 1
Al Al3 8 0.1454 0.4360 0.8374 1
Te Te4 8 0.0474 0.3125 0.9359 1
Te Te5 8 0.2040 0.0617 0.5670 1
Te Te6 8 0.2409 0.1874 0.2505 1
Te Te7 4 0.0000 0.0532 0.7500 1
Te Te8 4 0.0000 0.4277 0.2500 1
] | 2.236 | 0.0 | 0.4801 | 0.0 |
MP | CsZr6MnCl14 | data_[Cs4Zr24Mn4Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.6857]
_cell_length_b [13.2414]
_cell_length_c [12.0979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CsZr6MnCl14]
_chemical_formula_sum '[Cs4 Zr24 Mn4 Cl56]'
_cell_volume [2352.5363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Zr Zr1 16 0.1196 0.0716 0.1183 1
Zr Zr2 8 0.0000 0.1510 0.8900 1
Mn Mn3 4 0.0000 0.0000 0.0000 1
Cl Cl4 16 0.1226 0.0871 0.7548 1
Cl Cl5 16 0.1232 0.2394 0.0067 1
Cl Cl6 8 0.0000 0.1563 0.2565 1
Cl Cl7 8 0.2490 0.0000 0.0000 1
Cl Cl8 8 0.2500 0.1492 0.2500 1
] | 1.234 | 0.0 | 0.3545 | 0.0 |
MP | CsC3(SeN)3 | data_[Cs4C12Se12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
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 [8.4976]
_cell_length_b [21.6519]
_cell_length_c [5.7852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsC3(SeN)3]
_chemical_formula_sum '[Cs4 C12 Se12 N12]'
_cell_volume [1050.9776]
_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 0.2242 0.2500 1
Se Se1 8 0.1937 0.0602 0.0319 1
C C2 8 0.2216 0.1196 0.8179 1
C C3 4 0.0000 0.3572 0.7500 1
Se Se4 4 0.0000 0.4420 0.7500 1
N N5 8 0.2377 0.8404 0.1863 1
N N6 4 0.0000 0.3030 0.7500 1
] | 1.779 | 0.184 | 0.4296 | 0.1468 |
MP | Li3Ni(BO3)2 | data_[Li12Ni4B8O24]
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 [5.2436]
_cell_length_b [8.8289]
_cell_length_c [10.4958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Ni(BO3)2]
_chemical_formula_sum '[Li12 Ni4 B8 O24]'
_cell_volume [430.6293]
_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 0.0672 0.0086 0.8898 1
Li Li1 4 0.4558 0.6597 0.6233 1
Li Li2 4 0.4961 0.0212 0.3410 1
Ni Ni3 4 0.0178 0.6889 0.8750 1
B B4 4 0.0325 0.1569 0.3693 1
B B5 4 0.4456 0.1813 0.1202 1
O O6 4 0.1232 0.2103 0.8267 1
O O7 4 0.1393 0.0222 0.3548 1
O O8 4 0.1691 0.6739 0.0786 1
O O9 4 0.3003 0.0516 0.1164 1
O O10 4 0.3211 0.6735 0.4070 1
O O11 4 0.3680 0.1780 0.6512 1
] | 0.061 | 0.05 | 0.044 | 0.0544 |
MP | InRe4C14I3O14 | data_[In4Re16C56I12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5465]
_cell_length_b [12.0854]
_cell_length_c [16.5284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InRe4C14I3O14]
_chemical_formula_sum '[In4 Re16 C56 I12 O56]'
_cell_volume [2976.9603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.3997 0.7500 1
Re Re1 8 0.0341 0.2005 0.6716 1
Re Re2 8 0.1008 0.4023 0.3134 1
C C3 8 0.0540 0.3299 0.6134 1
C C4 8 0.0719 0.1111 0.5964 1
C C5 8 0.0923 0.1936 0.9238 1
C C6 8 0.1400 0.4861 0.4224 1
C C7 8 0.1597 0.7963 0.2702 1
C C8 8 0.1800 0.4832 0.2789 1
C C9 8 0.1955 0.2959 0.3721 1
I I10 8 0.0277 0.2817 0.1502 1
I I11 4 0.0000 0.0107 0.7500 1
O O12 8 0.0638 0.4050 0.5743 1
O O13 8 0.0969 0.0597 0.5521 1
O O14 8 0.1627 0.1857 0.9829 1
O O15 8 0.1660 0.4625 0.9890 1
O O16 8 0.2308 0.4683 0.7601 1
O O17 8 0.2327 0.2063 0.8258 1
O O18 8 0.2470 0.2685 0.5941 1
] | 1.697 | 0.212 | 0.4195 | 0.1628 |
MP | Nd2MgSe4 | data_[Nd16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.6053]
_cell_length_b [8.1471]
_cell_length_c [13.6488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Nd2MgSe4]
_chemical_formula_sum '[Nd16 Mg8 Se32]'
_cell_volume [1512.8659]
_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
[
Nd Nd0 4 0.1082 0.8854 0.3150 1
Nd Nd1 4 0.1267 0.3837 0.6737 1
Nd Nd2 4 0.1344 0.6309 0.0072 1
Nd Nd3 4 0.1349 0.1310 0.0065 1
Mg Mg4 4 0.1121 0.3852 0.3072 1
Mg Mg5 4 0.1261 0.8804 0.6800 1
Se Se6 4 0.0105 0.8817 0.1201 1
Se Se7 4 0.0258 0.3736 0.1323 1
Se Se8 4 0.0285 0.3829 0.8714 1
Se Se9 4 0.0471 0.8745 0.8608 1
Se Se10 4 0.2093 0.8818 0.5030 1
Se Se11 4 0.2103 0.3818 0.4769 1
Se Se12 4 0.2318 0.1341 0.2263 1
Se Se13 4 0.2329 0.6374 0.2227 1
] | 1.058 | 0.037 | 0.3252 | 0.0429 |
MP | H5ClO4 | data_[H20Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.3120]
_cell_length_b [7.4311]
_cell_length_c [7.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H5ClO4]
_chemical_formula_sum '[H20 Cl4 O16]'
_cell_volume [542.3237]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0507 0.6962 0.5614 1
H H1 4 0.1423 0.6622 0.1008 1
H H2 4 0.1899 0.6789 0.4017 1
H H3 4 0.2134 0.6422 0.1028 1
H H4 4 0.2197 0.6498 0.4941 1
Cl Cl5 4 0.0480 0.1701 0.2908 1
O O6 4 0.0427 0.2936 0.0943 1
O O7 4 0.0698 0.2962 0.4397 1
O O8 4 0.0751 0.9192 0.7984 1
O O9 4 0.1561 0.0540 0.2573 1
] | 5.27 | 0.739 | 0.6863 | 0.3793 |
MP | Hf3N4 | data_[Hf24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.0728]
_cell_length_b [9.0728]
_cell_length_c [9.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Hf3N4]
_chemical_formula_sum '[Hf24 N32]'
_cell_volume [746.8270]
_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
[
Hf Hf0 16 0.1250 0.1250 0.1250 1
Hf Hf1 8 0.0000 0.0000 0.5000 1
N N2 32 0.1172 0.1172 0.8828 1
] | 0.922 | 0.019 | 0.3003 | 0.0254 |
MP | AgIO3 | data_[Ag8I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9123]
_cell_length_b [6.2989]
_cell_length_c [17.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgIO3]
_chemical_formula_sum '[Ag8 I8 O24]'
_cell_volume [647.8467]
_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
[
Ag Ag0 8 0.0166 0.2127 0.4601 1
I I1 8 0.0135 0.1905 0.1610 1
O O2 8 0.1429 0.0961 0.0695 1
O O3 8 0.1575 0.5985 0.8863 1
O O4 8 0.2445 0.1585 0.7052 1
] | 1.807 | 0.011 | 0.433 | 0.0164 |
MP | PmTlTe2 | data_[Pm4Tl4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9214]
_cell_length_b [7.9214]
_cell_length_c [7.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmTlTe2]
_chemical_formula_sum '[Pm4 Tl4 Te8]'
_cell_volume [497.0641]
_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
[
Pm Pm0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.2500 0.2500 0.2500 1
] | 0.066 | 0.0 | 0.0468 | 0.0 |
MP | Eu2Fe2O5 | data_[Eu8Fe8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.5892]
_cell_length_b [5.7001]
_cell_length_c [5.5119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Eu2Fe2O5]
_chemical_formula_sum '[Eu8 Fe8 O20]'
_cell_volume [489.7893]
_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
[
Eu Eu0 8 0.1120 0.5189 0.9981 1
Fe Fe1 4 0.0000 0.0000 0.9904 1
Fe Fe2 4 0.2500 0.0529 0.0261 1
O O3 8 0.0150 0.2444 0.2420 1
O O4 8 0.1321 0.5649 0.4665 1
O O5 4 0.2500 0.0996 0.4063 1
] | 0.023 | 1.737 | 0.0205 | 0.6123 |
MP | AlCl3 | data_[Al4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0269]
_cell_length_b [10.4326]
_cell_length_c [6.6532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlCl3]
_chemical_formula_sum '[Al4 Cl12]'
_cell_volume [399.8055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.1666 0.0000 1
Cl Cl1 8 0.2499 0.3184 0.2104 1
Cl Cl2 4 0.2045 0.0000 0.2113 1
] | 5.263 | 0.0 | 0.686 | 0.0 |
MP | Co2BiB(PO5)2 | data_[Co4Bi2B2P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
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 [5.1207]
_cell_length_b [11.3902]
_cell_length_c [6.5053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Co2BiB(PO5)2]
_chemical_formula_sum '[Co4 Bi2 B2 P4 O20]'
_cell_volume [361.0589]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.3531 0.6046 0.3384 1
Bi Bi1 2 0.2522 0.2500 0.9370 1
B B2 2 0.0643 0.2500 0.4854 1
P P3 4 0.2036 0.5640 0.7855 1
O O4 4 0.0377 0.1447 0.3449 1
O O5 4 0.0681 0.0516 0.8206 1
O O6 4 0.3562 0.6244 0.0040 1
O O7 4 0.4068 0.5463 0.6533 1
O O8 2 0.1218 0.7500 0.3826 1
O O9 2 0.3541 0.2500 0.6364 1
] | 2.016 | 0.061 | 0.4569 | 0.0635 |
MP | Na2SrCa | data_[Na4Sr2Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.4889]
_cell_length_b [14.7745]
_cell_length_c [20.5339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2SrCa]
_chemical_formula_sum '[Na4 Sr2 Ca2]'
_cell_volume [4395.6092]
_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 4 0.0000 0.2458 0.0000 1
Sr Sr1 2 0.0000 0.5000 0.0000 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
] | 0.372 | 0.955 | 0.1681 | 0.4422 |
MP | Sr2Co(BrO)2 | data_[Sr4Co2Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1026]
_cell_length_b [4.1026]
_cell_length_c [17.3592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2Co(BrO)2]
_chemical_formula_sum '[Sr4 Co2 Br4 O4]'
_cell_volume [292.1742]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.4052 1
Co Co1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.0000 0.0000 0.1726 1
O O3 4 0.0000 0.5000 0.0000 1
] | 0.328 | 0.0 | 0.1541 | 0.0 |
MP | InSi2P(H3C)8 | data_[In2Si4P2H48C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4775]
_cell_length_b [9.8754]
_cell_length_c [9.9814]
_cell_angle_alpha [77.0851]
_cell_angle_beta [80.6999]
_cell_angle_gamma [64.4846]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InSi2P(H3C)8]
_chemical_formula_sum '[In2 Si4 P2 H48 C16]'
_cell_volume [819.4940]
_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
[
In In0 2 0.4615 0.3526 0.4276 1
Si Si1 2 0.2504 0.8100 0.2593 1
Si Si2 2 0.3229 0.3718 0.8359 1
P P3 2 0.4822 0.6197 0.3278 1
H H4 2 0.0181 0.0993 0.6263 1
H H5 2 0.0500 0.5554 0.8818 1
H H6 2 0.0734 0.8709 0.0767 1
H H7 2 0.0833 0.7013 0.4258 1
H H8 2 0.1055 0.5834 0.7026 1
H H9 2 0.1224 0.8290 0.4987 1
H H10 2 0.1329 0.4751 0.4692 1
H H11 2 0.1494 0.0918 0.1962 1
H H12 2 0.1707 0.2124 0.8996 1
H H13 2 0.1723 0.6543 0.8173 1
H H14 2 0.1791 0.6704 0.1193 1
H H15 2 0.1946 0.3897 0.3183 1
H H16 2 0.2084 0.2737 0.4842 1
H H17 2 0.2302 0.2269 0.7206 1
H H18 2 0.2344 0.8504 0.6498 1
H H19 2 0.2708 0.7828 0.0100 1
H H20 2 0.2848 0.3384 0.0909 1
H H21 2 0.2960 0.0223 0.3151 1
H H22 2 0.3506 0.0073 0.1382 1
H H23 2 0.3578 0.9495 0.5893 1
H H24 2 0.3665 0.1008 0.8426 1
H H25 2 0.3714 0.8407 0.7586 1
H H26 2 0.4151 0.4291 0.0311 1
H H27 2 0.4826 0.2293 0.0402 1
C C28 2 0.0959 0.8096 0.4035 1
C C29 2 0.1469 0.5592 0.8055 1
C C30 2 0.1894 0.7798 0.1011 1
C C31 2 0.2201 0.3769 0.4251 1
C C32 2 0.2640 1.0000 0.2238 1
C C33 2 0.2682 0.2131 0.8229 1
C C34 2 0.3519 0.8451 0.6520 1
C C35 2 0.3831 0.3395 0.0155 1
] | 3.712 | 0.066 | 0.5995 | 0.0675 |
MP | LiEr(SO4)2 | data_[Li2Er2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.5352]
_cell_length_b [7.5352]
_cell_length_c [5.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [LiEr(SO4)2]
_chemical_formula_sum '[Li2 Er2 S4 O16]'
_cell_volume [331.7477]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7500 1
Er Er1 2 0.0000 0.5000 0.2500 1
S S2 4 0.2231 0.2769 0.7500 1
O O3 8 0.0868 0.3165 0.5655 1
O O4 8 0.0957 0.7911 0.1546 1
] | 5.76 | 0.169 | 0.7087 | 0.1378 |
MP | Na3YCl6 | data_[Na6Y2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [6.9371]
_cell_length_b [7.3234]
_cell_length_c [12.3583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3YCl6]
_chemical_formula_sum '[Na6 Y2 Cl12]'
_cell_volume [523.7174]
_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 4 0.2819 0.5744 0.7587 1
Na Na1 2 0.5000 0.0000 0.0000 1
Y Y2 2 0.0000 0.0000 0.5000 1
Cl Cl3 4 0.0998 0.5663 0.2382 1
Cl Cl4 4 0.2484 0.1949 0.0792 1
Cl Cl5 4 0.3795 0.6787 0.0651 1
] | 5.183 | 0.0 | 0.6821 | 0.0 |
MP | Ba4Br6O | data_[Ba8Br12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [10.2192]
_cell_length_b [10.2192]
_cell_length_c [7.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Ba4Br6O]
_chemical_formula_sum '[Ba8 Br12 O2]'
_cell_volume [806.6589]
_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 8 0.0000 0.2321 0.3364 1
Br Br1 8 0.2053 0.7947 0.0000 1
Br Br2 4 0.0000 0.5000 0.0893 1
O O3 2 0.0000 0.0000 0.5000 1
] | 3.853 | 0.086 | 0.6086 | 0.0827 |
MP | Cs4GeTe6 | data_[Cs16Ge4Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0943]
_cell_length_b [14.3663]
_cell_length_c [18.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4GeTe6]
_chemical_formula_sum '[Cs16 Ge4 Te24]'
_cell_volume [2063.7926]
_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 0.0869 0.0901 0.6000 1
Cs Cs1 4 0.1578 0.5595 0.7001 1
Cs Cs2 4 0.3085 0.1061 0.0027 1
Cs Cs3 4 0.4792 0.6746 0.1265 1
Ge Ge4 4 0.2404 0.6467 0.3469 1
Te Te5 4 0.0064 0.2040 0.3875 1
Te Te6 4 0.0559 0.2006 0.2428 1
Te Te7 4 0.1597 0.6573 0.4750 1
Te Te8 4 0.3556 0.0060 0.8043 1
Te Te9 4 0.4206 0.5750 0.9205 1
Te Te10 4 0.4759 0.7273 0.8344 1
] | 1.071 | 0.0 | 0.3275 | 0.0 |
MP | Sr4Fe3ClO8 | data_[Sr4Fe3Cl1O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9706]
_cell_length_b [3.9706]
_cell_length_c [15.6430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr4Fe3ClO8]
_chemical_formula_sum '[Sr4 Fe3 Cl1 O8]'
_cell_volume [246.6242]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.1245 1
Sr Sr1 2 0.0000 0.0000 0.3880 1
Fe Fe2 2 0.5000 0.5000 0.2463 1
Fe Fe3 1 0.5000 0.5000 0.5000 1
Cl Cl4 1 0.5000 0.5000 0.0000 1
O O5 4 0.0000 0.5000 0.2121 1
O O6 2 0.0000 0.5000 0.5000 1
O O7 2 0.5000 0.5000 0.3651 1
] | 0.275 | 0.064 | 0.1361 | 0.0659 |
MP | Cs2CaP2O7 | data_[Cs4Ca2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4044]
_cell_length_b [6.0125]
_cell_length_c [7.4964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs2CaP2O7]
_chemical_formula_sum '[Cs4 Ca2 P4 O14]'
_cell_volume [415.5317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2215 0.0000 0.6643 1
Cs Cs1 2 0.2800 0.5000 0.3353 1
Ca Ca2 2 0.0018 0.0000 0.9998 1
P P3 2 0.0848 0.5000 0.7435 1
P P4 2 0.4239 0.0000 0.2561 1
O O5 4 0.0266 0.2856 0.7910 1
O O6 4 0.4698 0.2133 0.1893 1
O O7 2 0.0253 0.5000 0.4999 1
O O8 2 0.2496 0.5000 0.8224 1
O O9 2 0.2648 0.0000 0.2154 1
] | 4.906 | 0.0 | 0.6684 | 0.0 |
MP | UP2H36C12Br2(N3O2)2 | data_[U4P8H144C48Br8N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [10.8258]
_cell_length_b [10.8258]
_cell_length_c [24.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [UP2H36C12Br2(N3O2)2]
_chemical_formula_sum '[U4 P8 H144 C48 Br8 N24 O16]'
_cell_volume [2928.4881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0238 0.0238 0.0000 1
P P1 8 0.2157 0.2829 0.2373 1
H H2 8 0.0167 0.7772 0.7833 1
H H3 8 0.0243 0.7204 0.2951 1
H H4 8 0.0264 0.1574 0.8379 1
H H5 8 0.0272 0.5808 0.5255 1
H H6 8 0.0292 0.2370 0.3517 1
H H7 8 0.0367 0.1419 0.7669 1
H H8 8 0.0376 0.4383 0.9608 1
H H9 8 0.0454 0.0931 0.3186 1
H H10 8 0.0500 0.3802 0.1306 1
H H11 8 0.0509 0.4386 0.4904 1
H H12 8 0.0667 0.2209 0.1467 1
H H13 8 0.0682 0.6981 0.6672 1
H H14 8 0.0772 0.6228 0.0937 1
H H15 8 0.0911 0.2875 0.6676 1
H H16 8 0.1145 0.7829 0.0941 1
H H17 8 0.1403 0.7391 0.9252 1
H H18 8 0.1780 0.2990 0.8849 1
H H19 8 0.2155 0.2448 0.6248 1
C C20 8 0.0325 0.3096 0.1615 1
C C21 8 0.0397 0.4571 0.2361 1
C C22 8 0.0460 0.2070 0.8003 1
C C23 8 0.0518 0.1940 0.3130 1
C C24 8 0.1537 0.6898 0.0962 1
C C25 8 0.1920 0.2728 0.6659 1
Br Br26 4 0.1630 0.1630 0.5000 1
Br Br27 4 0.2094 0.2094 0.0000 1
N N28 8 0.0890 0.3441 0.2123 1
N N29 8 0.1691 0.2620 0.8014 1
N N30 8 0.1761 0.2310 0.2969 1
O O31 8 0.0152 0.0313 0.0723 1
O O32 8 0.1249 0.8216 0.4928 1
] | 1.562 | 0.12 | 0.402 | 0.1067 |
MP | Zn3As2(H2O3)4 | data_[Zn3As2H8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4971]
_cell_length_b [6.0760]
_cell_length_c [7.7148]
_cell_angle_alpha [91.8958]
_cell_angle_beta [95.7582]
_cell_angle_gamma [91.1085]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn3As2(H2O3)4]
_chemical_formula_sum '[Zn3 As2 H8 O12]'
_cell_volume [256.1728]
_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
[
Zn Zn0 2 0.1911 0.7589 0.1036 1
Zn Zn1 1 0.5000 0.0000 0.5000 1
As As2 2 0.3367 0.2600 0.1288 1
H H3 2 0.0982 0.2259 0.5407 1
H H4 2 0.2290 0.6895 0.6659 1
H H5 2 0.2491 0.2134 0.7284 1
H H6 2 0.2496 0.5925 0.4723 1
O O7 2 0.1678 0.1963 0.9328 1
O O8 2 0.2161 0.7279 0.5408 1
O O9 2 0.2257 0.4812 0.2375 1
O O10 2 0.2673 0.2240 0.6009 1
O O11 2 0.3110 0.0252 0.2518 1
O O12 2 0.3579 0.6970 0.8932 1
] | 2.93 | 0.005 | 0.5426 | 0.0088 |
MP | Ba6Br2N3Cl | data_[Ba6Br2N3Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1686]
_cell_length_b [4.1686]
_cell_length_c [23.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba6Br2N3Cl]
_chemical_formula_sum '[Ba6 Br2 N3 Cl1]'
_cell_volume [355.1573]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2282 1
Ba Ba1 2 0.3333 0.6667 0.8976 1
Ba Ba2 2 0.3333 0.6667 0.4379 1
Br Br3 2 0.3333 0.6667 0.6667 1
N N4 2 0.3333 0.6667 0.1657 1
N N5 1 0.0000 0.0000 0.5000 1
Cl Cl6 1 0.0000 0.0000 0.0000 1
] | 1.12 | 0.002 | 0.3359 | 0.0042 |
MP | CsNdS2 | data_[Cs2Nd2S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2511]
_cell_length_b [4.2511]
_cell_length_c [16.1458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsNdS2]
_chemical_formula_sum '[Cs2 Nd2 S4]'
_cell_volume [252.6922]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2500 1
Nd Nd1 2 0.0000 0.0000 0.0000 1
S S2 4 0.3333 0.6667 0.9064 1
] | 2.219 | 0.0 | 0.4784 | 0.0 |
MP | Sc2Cu3H36(NF)12 | data_[Sc2Cu3H36N12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8270]
_cell_length_b [9.0683]
_cell_length_c [9.6295]
_cell_angle_alpha [89.0636]
_cell_angle_beta [84.7374]
_cell_angle_gamma [79.3964]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc2Cu3H36(NF)12]
_chemical_formula_sum '[Sc2 Cu3 H36 N12 F12]'
_cell_volume [754.4437]
_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
[
Sc Sc0 1 0.0000 0.5000 0.5000 1
Sc Sc1 1 0.5000 0.0000 0.0000 1
Cu Cu2 1 0.0000 0.0000 0.5000 1
Cu Cu3 1 0.0000 0.5000 0.0000 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
H H5 2 0.0063 0.1519 0.2388 1
H H6 2 0.0301 0.8306 0.6882 1
H H7 2 0.0853 0.6605 0.2630 1
H H8 2 0.0894 0.1199 0.9745 1
H H9 2 0.1040 0.5528 0.0994 1
H H10 2 0.1155 0.8739 0.0385 1
H H11 2 0.1830 0.4668 0.7270 1
H H12 2 0.2349 0.2372 0.5268 1
H H13 2 0.2620 0.5265 0.5730 1
H H14 2 0.2649 0.0049 0.5634 1
H H15 2 0.3077 0.8559 0.3329 1
H H16 2 0.3268 0.3081 0.1154 1
H H17 2 0.3324 0.3647 0.1695 1
H H18 2 0.3784 0.8576 0.8423 1
H H19 2 0.4106 0.9877 0.3606 1
H H20 2 0.4232 0.5924 0.8252 1
H H21 2 0.4344 0.5652 0.7509 1
H H22 2 0.4817 0.2325 0.4505 1
N N23 2 0.0074 0.9296 0.0198 1
N N24 2 0.2019 0.4474 0.6185 1
N N25 2 0.2037 0.0128 0.4771 1
N N26 2 0.2956 0.3052 0.5801 1
N N27 2 0.3015 0.9672 0.3547 1
N N28 2 0.4315 0.3258 0.5068 1
F F29 2 0.0339 0.7642 0.2805 1
F F30 2 0.1307 0.5554 0.8629 1
F F31 2 0.1506 0.5070 0.3433 1
F F32 2 0.2997 0.1287 0.9840 1
F F33 2 0.3811 0.8317 0.9892 1
F F34 2 0.4051 0.9066 0.7511 1
] | 0.043 | 0.525 | 0.0335 | 0.3054 |
MP | Ce3SiCl5O4 | data_[Ce12Si4Cl20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.2596]
_cell_length_b [14.2648]
_cell_length_c [4.2378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ce3SiCl5O4]
_chemical_formula_sum '[Ce12 Si4 Cl20 O16]'
_cell_volume [982.9182]
_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
[
Ce Ce0 4 0.1261 0.4155 0.7371 1
Ce Ce1 4 0.1269 0.0661 0.2382 1
Ce Ce2 4 0.1327 0.7467 0.2370 1
Si Si3 4 0.2095 0.9082 0.6688 1
Cl Cl4 4 0.0122 0.9036 0.2480 1
Cl Cl5 4 0.0198 0.2873 0.2514 1
Cl Cl6 4 0.0561 0.5537 0.2478 1
Cl Cl7 4 0.1791 0.2204 0.7483 1
Cl Cl8 4 0.1996 0.6038 0.7482 1
O O9 4 0.1585 0.0049 0.7497 1
O O10 4 0.1604 0.8101 0.7484 1
O O11 4 0.1916 0.4088 0.2492 1
O O12 4 0.2081 0.9086 0.2759 1
] | 0.033 | 0.041 | 0.0272 | 0.0465 |
MP | CsUP2(HO4)2 | data_[Cs4U4P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5384]
_cell_length_b [10.8073]
_cell_length_c [10.9064]
_cell_angle_alpha [85.6296]
_cell_angle_beta [84.4647]
_cell_angle_gamma [88.5580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsUP2(HO4)2]
_chemical_formula_sum '[Cs4 U4 P8 H8 O32]'
_cell_volume [998.6484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1670 0.7745 0.4183 1
Cs Cs1 2 0.3471 0.7312 0.9351 1
U U2 2 0.1723 0.3587 0.1944 1
U U3 2 0.3041 0.1317 0.6986 1
P P4 2 0.1014 0.3706 0.8727 1
P P5 2 0.2267 0.0607 0.0415 1
P P6 2 0.2661 0.4255 0.5045 1
P P7 2 0.3996 0.1231 0.3687 1
H H8 2 0.0619 0.0628 0.0653 1
H H9 2 0.2537 0.0625 0.3813 1
H H10 2 0.2577 0.4117 0.8630 1
H H11 2 0.4293 0.4055 0.4814 1
O O12 2 0.0001 0.5283 0.1884 1
O O13 2 0.0272 0.2549 0.2752 1
O O14 2 0.0450 0.3463 0.0114 1
O O15 2 0.1021 0.2488 0.8080 1
O O16 2 0.1545 0.0385 0.6440 1
O O17 2 0.1964 0.3047 0.5714 1
O O18 2 0.2006 0.4522 0.3782 1
O O19 2 0.2323 0.5342 0.5850 1
O O20 2 0.2636 0.0406 0.9033 1
O O21 2 0.2851 0.1878 0.0740 1
O O22 2 0.2970 0.9555 0.1214 1
O O23 2 0.3227 0.4561 0.1078 1
O O24 2 0.3759 0.2470 0.2924 1
O O25 2 0.4414 0.1453 0.4997 1
O O26 2 0.4503 0.2341 0.7440 1
O O27 2 0.4756 0.9594 0.6973 1
] | 0.147 | 0.236 | 0.0861 | 0.176 |
MP | K4Na2TeO6 | data_[K8Na4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7662]
_cell_length_b [10.0624]
_cell_length_c [7.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Na2TeO6]
_chemical_formula_sum '[K8 Na4 Te2 O12]'
_cell_volume [420.2326]
_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 0.3128 0.5122 0.0667 1
K K1 4 0.4984 0.1772 0.9858 1
Na Na2 4 0.0121 0.2420 0.2857 1
Te Te3 2 0.0000 0.0000 0.0000 1
O O4 4 0.1117 0.5083 0.2985 1
O O5 4 0.2222 0.1504 0.1565 1
O O6 4 0.2510 0.6292 0.6975 1
] | 2.194 | 0.0 | 0.4758 | 0.0 |
MP | Cd2P4PdO8 | data_[Cd16P32Pd8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.9356]
_cell_length_b [13.0061]
_cell_length_c [16.5865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cd2P4PdO8]
_chemical_formula_sum '[Cd16 P32 Pd8 O64]'
_cell_volume [2790.5206]
_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
[
Cd Cd0 16 0.1250 0.1250 0.1250 1
P P1 32 0.1139 0.3821 0.0556 1
Pd Pd2 8 0.0000 0.0000 0.5000 1
O O3 32 0.0194 0.1433 0.8050 1
O O4 32 0.0758 0.2242 0.4192 1
] | 1.744 | 0.326 | 0.4253 | 0.2213 |
MP | Li2Co3(P2O7)2 | data_[Li4Co6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3030]
_cell_length_b [6.4107]
_cell_length_c [16.1178]
_cell_angle_alpha [81.1623]
_cell_angle_beta [81.7637]
_cell_angle_gamma [72.3813]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Co3(P2O7)2]
_chemical_formula_sum '[Li4 Co6 P8 O28]'
_cell_volume [513.3102]
_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 0.0719 0.2284 0.9928 1
Li Li1 2 0.3528 0.6899 0.1191 1
Co Co2 2 0.0435 0.6284 0.8108 1
Co Co3 2 0.1977 0.2792 0.5909 1
Co Co4 2 0.2346 0.9667 0.3359 1
P P5 2 0.1760 0.0981 0.7896 1
P P6 2 0.2941 0.7811 0.5413 1
P P7 2 0.3638 0.4307 0.3196 1
P P8 2 0.4388 0.7528 0.9256 1
O O9 2 0.0158 0.0350 0.2179 1
O O10 2 0.0246 0.3001 0.8364 1
O O11 2 0.1152 0.9861 0.5818 1
O O12 2 0.1614 0.6000 0.5484 1
O O13 2 0.1758 0.6580 0.3389 1
O O14 2 0.2099 0.2924 0.2888 1
O O15 2 0.2575 0.3275 0.0738 1
O O16 2 0.2823 0.8537 0.0051 1
O O17 2 0.3229 0.5771 0.9042 1
O O18 2 0.3455 0.1428 0.7074 1
O O19 2 0.3933 0.5473 0.7368 1
O O20 2 0.3991 0.9549 0.8502 1
O O21 2 0.4135 0.8435 0.4511 1
O O22 2 0.4407 0.3009 0.4104 1
] | 2.796 | 0.048 | 0.5316 | 0.0526 |
MP | InGaPd2 | data_[In2Ga2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9496]
_cell_length_b [11.2142]
_cell_length_c [15.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [InGaPd2]
_chemical_formula_sum '[In2 Ga2 Pd4]'
_cell_volume [1767.7789]
_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
[
In In0 2 0.0000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2374 0.0000 0.0000 1
] | 0.659 | 1.637 | 0.2449 | 0.5941 |
MP | VRe2O9 | data_[V4Re8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7315]
_cell_length_b [15.2421]
_cell_length_c [9.1799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [VRe2O9]
_chemical_formula_sum '[V4 Re8 O36]'
_cell_volume [801.9538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.1199 0.2179 1
Re Re1 4 0.0000 0.2295 0.6304 1
Re Re2 4 0.0000 0.4839 0.3099 1
O O3 8 0.2441 0.2105 0.1743 1
O O4 8 0.2466 0.0516 0.3201 1
O O5 4 0.0000 0.0692 0.0662 1
O O6 4 0.0000 0.1364 0.7368 1
O O7 4 0.0000 0.1986 0.4471 1
O O8 4 0.0000 0.4092 0.4522 1
O O9 4 0.0000 0.4264 0.1477 1
] | 1.896 | 0.0 | 0.4434 | 0.0 |
MP | Bi5O7F | data_[Bi40O56F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [5.2762]
_cell_length_b [16.0138]
_cell_length_c [23.9876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Bi5O7F]
_chemical_formula_sum '[Bi40 O56 F8]'
_cell_volume [2026.7541]
_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
[
Bi Bi0 16 0.0110 0.0799 0.1926 1
Bi Bi1 16 0.0319 0.0793 0.9364 1
Bi Bi2 8 0.0000 0.2500 0.3014 1
O O3 16 0.0522 0.0689 0.8493 1
O O4 16 0.0722 0.0492 0.0519 1
O O5 16 0.2461 0.1668 0.2492 1
O O6 8 0.2390 0.0000 0.2500 1
F F7 8 0.0000 0.2500 0.1531 1
] | 2.558 | 0.061 | 0.5109 | 0.0635 |
MP | K2DyPCO7 | data_[K4Dy2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
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 [5.8414]
_cell_length_b [7.1459]
_cell_length_c [9.9924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2DyPCO7]
_chemical_formula_sum '[K4 Dy2 P2 C2 O14]'
_cell_volume [416.8702]
_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 0.2471 0.5114 0.2212 1
Dy Dy1 2 0.2194 0.7500 0.6320 1
P P2 2 0.2892 0.2500 0.5691 1
C C3 2 0.2710 0.7500 0.9067 1
O O4 4 0.2299 0.0703 0.6476 1
O O5 2 0.0667 0.7500 0.8460 1
O O6 2 0.1521 0.2500 0.4313 1
O O7 2 0.3016 0.7500 0.0316 1
O O8 2 0.4444 0.7500 0.8234 1
O O9 2 0.4484 0.7500 0.4584 1
] | 4.583 | 0.02 | 0.6514 | 0.0264 |
MP | CdBiClO2 | data_[Cd2Bi2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2913]
_cell_length_b [4.2465]
_cell_length_c [7.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CdBiClO2]
_chemical_formula_sum '[Cd2 Bi2 Cl2 O4]'
_cell_volume [202.5876]
_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 0.1531 0.2500 0.8962 1
Bi Bi1 2 0.1858 0.2500 0.3981 1
Cl Cl2 2 0.4776 0.7500 0.2026 1
O O3 2 0.0100 0.7500 0.8557 1
O O4 2 0.0461 0.7500 0.4063 1
] | 2.843 | 0.0 | 0.5355 | 0.0 |
MP | Li5V5O9F | data_[Li5V5O9F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2039]
_cell_length_b [5.2631]
_cell_length_c [7.9578]
_cell_angle_alpha [70.7706]
_cell_angle_beta [70.9620]
_cell_angle_gamma [80.5858]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5V5O9F]
_chemical_formula_sum '[Li5 V5 O9 F1]'
_cell_volume [194.1541]
_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 0.4935 0.7022 0.1032 1
Li Li1 1 0.4975 0.0996 0.3039 1
Li Li2 1 0.5065 0.8777 0.6942 1
Li Li3 1 0.5096 0.5118 0.4829 1
Li Li4 1 0.5142 0.3037 0.9113 1
V V5 1 0.9901 0.2005 0.5949 1
V V6 1 0.9907 0.6201 0.8024 1
V V7 1 0.9940 0.9912 0.0080 1
V V8 1 0.9985 0.7947 0.4023 1
V V9 1 0.9990 0.3949 0.1982 1
O O10 1 0.2253 0.4416 0.3557 1
O O11 1 0.2260 0.0405 0.1552 1
O O12 1 0.2291 0.8661 0.5467 1
O O13 1 0.2339 0.6557 0.9613 1
O O14 1 0.7656 0.9750 0.8463 1
O O15 1 0.7665 0.1483 0.4415 1
O O16 1 0.7692 0.7419 0.2509 1
O O17 1 0.7698 0.5433 0.6416 1
O O18 1 0.7747 0.3367 0.0494 1
F F19 1 0.2462 0.2545 0.7501 1
] | 1.104 | 0.057 | 0.3332 | 0.0602 |
MP | Na15Y2C9SClO30F | data_[Na15Y2C9S1Cl1O30F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [P3]
_cell_length_a [8.9018]
_cell_length_b [8.9018]
_cell_length_c [10.8298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Na15Y2C9SClO30F]
_chemical_formula_sum '[Na15 Y2 C9 S1 Cl1 O30 F1]'
_cell_volume [743.2056]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.2388 0.2263 0.7337 1
Na Na1 3 0.2456 0.2298 0.2584 1
Na Na2 3 0.3091 0.0253 0.9979 1
Na Na3 3 0.4611 0.3486 0.5009 1
Na Na4 1 0.3333 0.6667 0.4998 1
Na Na5 1 0.6667 0.3333 0.2004 1
Na Na6 1 0.6667 0.3333 0.8009 1
Y Y7 1 0.3333 0.6667 0.1769 1
Y Y8 1 0.3333 0.6667 0.8222 1
C C9 3 0.0173 0.4163 0.2991 1
C C10 3 0.0173 0.4207 0.7013 1
C C11 3 0.4050 0.3819 0.0001 1
S S12 1 0.0000 0.0000 0.4556 1
Cl Cl13 1 0.0000 0.0000 0.0508 1
O O14 3 0.0305 0.8542 0.4850 1
O O15 3 0.0863 0.3817 0.7939 1
O O16 3 0.0870 0.3725 0.2096 1
O O17 3 0.1076 0.5772 0.3386 1
O O18 3 0.1089 0.5799 0.6580 1
O O19 3 0.1433 0.6378 0.0013 1
O O20 3 0.4210 0.3208 0.8966 1
O O21 3 0.4323 0.3272 0.1028 1
O O22 3 0.4420 0.1319 0.3450 1
O O23 3 0.4453 0.1317 0.6557 1
F F24 1 0.0000 0.0000 0.7063 1
] | 1.096 | 0.037 | 0.3318 | 0.0429 |
MP | Na3(VSe2)5 | data_[Na3V5Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2004]
_cell_length_b [8.4691]
_cell_length_c [9.0853]
_cell_angle_alpha [114.5395]
_cell_angle_beta [96.5991]
_cell_angle_gamma [103.4975]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3(VSe2)5]
_chemical_formula_sum '[Na3 V5 Se10]'
_cell_volume [409.7237]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2632 0.7100 0.2052 1
Na Na1 1 0.4242 0.0990 0.5978 1
Na Na2 1 0.6540 0.4886 0.9985 1
V V3 1 0.1699 0.4087 0.4100 1
V V4 1 0.4342 0.7882 0.7904 1
V V5 1 0.6365 0.2023 0.2026 1
V V6 1 0.8061 0.6188 0.6120 1
V V7 1 0.9706 0.9843 0.9854 1
Se Se8 1 0.0581 0.6852 0.8816 1
Se Se9 1 0.1596 0.7267 0.5204 1
Se Se10 1 0.2449 0.0953 0.2723 1
Se Se11 1 0.3611 0.1021 0.9216 1
Se Se12 1 0.4451 0.4738 0.6803 1
Se Se13 1 0.5535 0.5104 0.3244 1
Se Se14 1 0.6449 0.8736 0.0877 1
Se Se15 1 0.7654 0.9296 0.7050 1
Se Se16 1 0.8374 0.2827 0.4941 1
Se Se17 1 0.9712 0.3208 0.1106 1
] | 0.137 | 0.0 | 0.0817 | 0.0 |
MP | YSF | data_[Y4S4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0781]
_cell_length_b [4.0781]
_cell_length_c [16.8184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YSF]
_chemical_formula_sum '[Y4 S4 F4]'
_cell_volume [242.2305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Y Y1 2 0.3333 0.6667 0.2500 1
S S2 4 0.3333 0.6667 0.0855 1
F F3 2 0.0000 0.0000 0.2500 1
F F4 2 0.3333 0.6667 0.7500 1
] | 2.559 | 0.026 | 0.5109 | 0.0325 |
MP | Pr2SiTeO4 | data_[Pr8Si4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0181]
_cell_length_b [6.5255]
_cell_length_c [8.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2SiTeO4]
_chemical_formula_sum '[Pr8 Si4 Te4 O16]'
_cell_volume [575.6048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1526 0.1953 0.1654 1
Pr Pr1 4 0.3949 0.6521 0.3060 1
Si Si2 4 0.3738 0.1903 0.4435 1
Te Te3 4 0.0939 0.7129 0.1158 1
O O4 4 0.2510 0.1413 0.9098 1
O O5 4 0.3444 0.0103 0.3172 1
O O6 4 0.3739 0.1333 0.6239 1
O O7 4 0.4829 0.6935 0.5784 1
] | 1.76 | 0.006 | 0.4273 | 0.0101 |
MP | Ba3La2Br12 | data_[Ba6La4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.4215]
_cell_length_b [12.4215]
_cell_length_c [7.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba3La2Br12]
_chemical_formula_sum '[Ba6 La4 Br24]'
_cell_volume [1166.2999]
_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 0.1827 0.3173 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
La La2 4 0.1357 0.6357 0.0000 1
Br Br3 16 0.0564 0.7914 0.2698 1
Br Br4 4 0.0000 0.5000 0.2571 1
Br Br5 4 0.1921 0.3079 0.0000 1
] | 3.275 | 0.039 | 0.5692 | 0.0447 |
MP | Li4Ti15O32 | data_[Li12Ti45O96]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9709]
_cell_length_b [5.9709]
_cell_length_c [58.3942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li4Ti15O32]
_chemical_formula_sum '[Li12 Ti45 O96]'
_cell_volume [1802.9208]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1877 1
Li Li1 3 0.0000 0.0000 0.2499 1
Li Li2 3 0.0000 0.0000 0.4988 1
Li Li3 3 0.0000 0.0000 0.8433 1
Ti Ti4 9 0.0004 0.5002 0.9693 1
Ti Ti5 9 0.0044 0.5022 0.7194 1
Ti Ti6 9 0.0083 0.5042 0.4696 1
Ti Ti7 9 0.1704 0.3409 0.5512 1
Ti Ti8 3 0.0000 0.0000 0.0957 1
Ti Ti9 3 0.0000 0.0000 0.3454 1
Ti Ti10 3 0.0000 0.0000 0.5943 1
O O11 9 0.0213 0.5106 0.5344 1
O O12 9 0.0425 0.5213 0.2824 1
O O13 9 0.0426 0.5213 0.0321 1
O O14 9 0.0449 0.5225 0.7824 1
O O15 9 0.1777 0.3554 0.4866 1
O O16 9 0.1863 0.3725 0.2385 1
O O17 9 0.1863 0.3725 0.7378 1
O O18 9 0.1871 0.3743 0.9875 1
O O19 3 0.0000 0.0000 0.0351 1
O O20 3 0.0000 0.0000 0.1538 1
O O21 3 0.0000 0.0000 0.2840 1
O O22 3 0.0000 0.0000 0.4023 1
O O23 3 0.0000 0.0000 0.5339 1
O O24 3 0.0000 0.0000 0.6525 1
O O25 3 0.0000 0.0000 0.7854 1
O O26 3 0.0000 0.0000 0.9022 1
] | 2.003 | 0.106 | 0.4555 | 0.0971 |
MP | AlH20C2S2NO14 | data_[Al2H40C4S4N2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.4744]
_cell_length_b [10.7644]
_cell_length_c [12.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AlH20C2S2NO14]
_chemical_formula_sum '[Al2 H40 C4 S4 N2 O28]'
_cell_volume [778.8879]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.5057 0.2517 0.0073 1
H H1 2 0.0339 0.1513 0.4122 1
H H2 2 0.0810 0.2694 0.8863 1
H H3 2 0.1002 0.3046 0.4161 1
H H4 2 0.1326 0.1579 0.6303 1
H H5 2 0.1912 0.4081 0.9097 1
H H6 2 0.2286 0.3128 0.6279 1
H H7 2 0.2667 0.0643 0.8906 1
H H8 2 0.3300 0.2189 0.1655 1
H H9 2 0.3619 0.1861 0.5835 1
H H10 2 0.4954 0.0725 0.8609 1
H H11 2 0.5016 0.1028 0.1811 1
H H12 2 0.5201 0.4305 0.1516 1
H H13 2 0.5361 0.4028 0.8420 1
H H14 2 0.6915 0.2790 0.8543 1
H H15 2 0.7040 0.2762 0.3550 1
H H16 2 0.7473 0.4386 0.1184 1
H H17 2 0.7574 0.1974 0.4957 1
H H18 2 0.8119 0.0912 0.0991 1
H H19 2 0.8246 0.3586 0.4947 1
H H20 2 0.9310 0.2280 0.1264 1
C C21 2 0.2038 0.2220 0.5840 1
C C22 2 0.8142 0.2694 0.4497 1
S S23 2 0.1823 0.4276 0.2425 1
S S24 2 0.8320 0.0653 0.7700 1
N N25 2 0.0426 0.2351 0.4579 1
O O26 2 0.0305 0.0005 0.8595 1
O O27 2 0.1709 0.2890 0.2218 1
O O28 2 0.1725 0.4495 0.3627 1
O O29 2 0.2129 0.3194 0.9392 1
O O30 2 0.4000 0.4764 0.2436 1
O O31 2 0.4172 0.1059 0.9120 1
O O32 2 0.4231 0.1742 0.1280 1
O O33 2 0.5940 0.3999 0.0975 1
O O34 2 0.6019 0.3278 0.8912 1
O O35 2 0.6230 0.0125 0.7777 1
O O36 2 0.7955 0.1815 0.0732 1
O O37 2 0.8266 0.0473 0.6476 1
O O38 2 0.8474 0.2011 0.7990 1
O O39 2 0.9931 0.4891 0.1473 1
] | 5.623 | 0.081 | 0.7027 | 0.079 |
MP | Na2CoSiCO7 | data_[Na4Co2Si2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
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 [5.1554]
_cell_length_b [6.3339]
_cell_length_c [9.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CoSiCO7]
_chemical_formula_sum '[Na4 Co2 Si2 C2 O14]'
_cell_volume [294.3281]
_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 4 0.2374 0.5136 0.7573 1
Co Co1 2 0.2096 0.7500 0.3423 1
Si Si2 2 0.2883 0.2500 0.4323 1
C C3 2 0.2744 0.7500 0.0800 1
O O4 4 0.2148 0.0456 0.3253 1
O O5 2 0.0497 0.7500 0.1422 1
O O6 2 0.1271 0.2500 0.5850 1
O O7 2 0.3043 0.7500 0.9438 1
O O8 2 0.3957 0.7500 0.5301 1
O O9 2 0.4651 0.7500 0.1812 1
] | 0.237 | 0.075 | 0.1224 | 0.0745 |
MP | Li4MnV3(PO4)4 | data_[Li4Mn1V3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7793]
_cell_length_b [6.1504]
_cell_length_c [10.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4MnV3(PO4)4]
_chemical_formula_sum '[Li4 Mn1 V3 P4 O16]'
_cell_volume [309.8705]
_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 0.4994 0.2489 0.4991 1
Li Li1 2 1.0000 0.2508 0.9997 1
Mn Mn2 1 0.9776 0.5000 0.7202 1
V V3 1 0.0170 0.0000 0.2754 1
V V4 1 0.4822 0.0000 0.7772 1
V V5 1 0.5179 0.5000 0.2238 1
P P6 1 0.0861 0.5000 0.4058 1
P P7 1 0.4148 0.5000 0.9087 1
P P8 1 0.5853 0.0000 0.0933 1
P P9 1 0.9146 0.0000 0.5929 1
O O10 2 0.2207 0.2987 0.3366 1
O O11 2 0.2813 0.2991 0.8389 1
O O12 2 0.7207 0.2009 0.1630 1
O O13 2 0.7794 0.2006 0.6629 1
O O14 1 0.2079 0.5000 0.5426 1
O O15 1 0.2367 0.0000 0.5970 1
O O16 1 0.2633 0.0000 0.0971 1
O O17 1 0.2921 0.5000 0.0453 1
O O18 1 0.7064 0.0000 0.9565 1
O O19 1 0.7370 0.5000 0.9045 1
O O20 1 0.7639 0.5000 0.4033 1
O O21 1 0.7941 0.0000 0.4562 1
] | 2.694 | 0.006 | 0.5229 | 0.0101 |
MP | K2Se | data_[K8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7573]
_cell_length_b [7.7573]
_cell_length_c [7.7573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2Se]
_chemical_formula_sum '[K8 Se4]'
_cell_volume [466.7948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Se Se1 4 0.0000 0.0000 0.0000 1
] | 2.092 | 0.0 | 0.4651 | 0.0 |
MP | ZnCu2Ge(SeS)2 | data_[Zn2Cu4Ge2Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7463]
_cell_length_b [6.7217]
_cell_length_c [6.3776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZnCu2Ge(SeS)2]
_chemical_formula_sum '[Zn2 Cu4 Ge2 Se4 S4]'
_cell_volume [332.0690]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.8565 0.5080 1
Cu Cu1 4 0.2480 0.6873 0.9961 1
Ge Ge2 2 0.0000 0.1591 0.0067 1
Se Se3 4 0.2484 0.3393 0.8760 1
S S4 2 0.0000 0.1792 0.3683 1
S S5 2 0.0000 0.8422 0.8818 1
] | 0.232 | 0.006 | 0.1205 | 0.0101 |
MP | Dy4FeSe7 | data_[Dy8Fe2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0305]
_cell_length_b [3.9516]
_cell_length_c [11.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy4FeSe7]
_chemical_formula_sum '[Dy8 Fe2 Se14]'
_cell_volume [596.1101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0002 0.0000 0.0060 1
Dy Dy1 2 0.1946 0.5000 0.8012 1
Dy Dy2 2 0.3060 0.0000 0.2057 1
Dy Dy3 2 0.3872 0.5000 0.5645 1
Fe Fe4 2 0.1112 0.0000 0.4244 1
Se Se5 2 0.0110 0.5000 0.4947 1
Se Se6 2 0.0355 0.0000 0.7840 1
Se Se7 2 0.1626 0.5000 0.0509 1
Se Se8 2 0.2295 0.5000 0.3536 1
Se Se9 2 0.2530 0.0000 0.6376 1
Se Se10 2 0.3393 0.0000 0.9488 1
Se Se11 2 0.4700 0.5000 0.2285 1
] | 0.169 | 0.085 | 0.0956 | 0.082 |
MP | Fe2OF3 | data_[Fe4O2F6]
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 [Amm2]
_cell_length_a [3.1328]
_cell_length_b [6.9140]
_cell_length_c [6.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe4 O2 F6]'
_cell_volume [145.0745]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.9720 1
Fe Fe1 2 0.5000 0.0000 0.5121 1
O O2 2 0.5000 0.0000 0.8114 1
F F3 4 0.0000 0.2105 0.5022 1
F F4 2 0.5000 0.0000 0.2000 1
] | 1.685 | 0.037 | 0.418 | 0.0429 |
MP | Na5VO5 | data_[Na20V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2325]
_cell_length_b [10.0817]
_cell_length_c [9.9708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5VO5]
_chemical_formula_sum '[Na20 V4 O20]'
_cell_volume [598.6756]
_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 0.1717 0.1544 0.5802 1
Na Na1 8 0.1718 0.3868 0.0524 1
Na Na2 4 0.0000 0.3341 0.7500 1
V V3 4 0.0000 0.0931 0.2500 1
O O4 8 0.1248 0.1695 0.1242 1
O O5 8 0.2083 0.3935 0.6085 1
O O6 4 0.0000 0.0849 0.7500 1
] | 2.463 | 0.058 | 0.5021 | 0.061 |
MP | RbLi2CdC2O6F | data_[Rb2Li4Cd2C4O12F2]
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
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [4.9884]
_cell_length_b [4.9884]
_cell_length_c [15.6240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [RbLi2CdC2O6F]
_chemical_formula_sum '[Rb2 Li4 Cd2 C4 O12 F2]'
_cell_volume [336.7063]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.2500 1
Li Li1 4 0.3333 0.6667 0.6305 1
Cd Cd2 2 0.0000 0.0000 0.0000 1
C C3 4 0.3333 0.6667 0.0902 1
O O4 12 0.0724 0.6668 0.0908 1
F F5 2 0.3333 0.6667 0.7500 1
] | 3.275 | 0.0 | 0.5692 | 0.0 |
MP | CaSnS3 | data_[Ca12Sn12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8793]
_cell_length_b [7.0330]
_cell_length_c [25.0187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca12 Sn12 S36]'
_cell_volume [1521.1892]
_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
[
Ca Ca0 4 0.0580 0.2406 0.5474 1
Ca Ca1 4 0.1396 0.1721 0.2129 1
Ca Ca2 4 0.3512 0.6510 0.1741 1
Sn Sn3 4 0.1798 0.2181 0.3995 1
Sn Sn4 4 0.3733 0.6208 0.3492 1
Sn Sn5 4 0.4191 0.7236 0.4847 1
S S6 4 0.0400 0.5012 0.1385 1
S S7 4 0.1181 0.0980 0.8053 1
S S8 4 0.1744 0.0257 0.9689 1
S S9 4 0.1854 0.5319 0.6218 1
S S10 4 0.2235 0.5109 0.9887 1
S S11 4 0.3254 0.2109 0.1327 1
S S12 4 0.3769 0.5864 0.7700 1
S S13 4 0.4225 0.0956 0.7645 1
S S14 4 0.4651 0.2500 0.4038 1
] | 0.698 | 0.176 | 0.2538 | 0.142 |
MP | Na4P4(H2O5)3 | data_[Na8P8H12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6945]
_cell_length_b [10.0821]
_cell_length_c [11.3157]
_cell_angle_alpha [103.9828]
_cell_angle_beta [101.0827]
_cell_angle_gamma [90.9893]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4P4(H2O5)3]
_chemical_formula_sum '[Na8 P8 H12 O30]'
_cell_volume [725.6617]
_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 0.0807 0.2840 0.7644 1
Na Na1 2 0.1843 0.4394 0.1070 1
Na Na2 2 0.2509 0.9726 0.5870 1
Na Na3 2 0.4937 0.3396 0.3640 1
P P4 2 0.0322 0.7548 0.7389 1
P P5 2 0.2189 0.0191 0.3019 1
P P6 2 0.3186 0.6430 0.9118 1
P P7 2 0.4032 0.7737 0.1895 1
H H8 2 0.0210 0.6566 0.4929 1
H H9 2 0.0382 0.5402 0.3743 1
H H10 2 0.0395 0.1398 0.9588 1
H H11 2 0.2734 0.1816 0.9839 1
H H12 2 0.3410 0.3889 0.5959 1
H H13 2 0.4242 0.6148 0.3576 1
O O14 2 0.0430 0.3831 0.5954 1
O O15 2 0.0691 0.1011 0.2164 1
O O16 2 0.0932 0.9484 0.3687 1
O O17 2 0.1265 0.3627 0.2918 1
O O18 2 0.1381 0.2129 0.9607 1
O O19 2 0.1580 0.7646 0.6439 1
O O20 2 0.1784 0.7629 0.8727 1
O O21 2 0.1831 0.5278 0.9227 1
O O22 2 0.2674 0.6676 0.2138 1
O O23 2 0.2748 0.9090 0.1829 1
O O24 2 0.3897 0.1850 0.7292 1
O O25 2 0.4059 0.1070 0.3747 1
O O26 2 0.4385 0.7323 0.0476 1
O O27 2 0.4745 0.4100 0.5778 1
O O28 2 0.4764 0.6154 0.8336 1
] | 4.944 | 0.032 | 0.6703 | 0.0383 |
MP | CoPO4 | data_[Co18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.0285]
_cell_length_b [14.0285]
_cell_length_c [9.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CoPO4]
_chemical_formula_sum '[Co18 P18 O72]'
_cell_volume [1567.4701]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 9 0.0078 0.2081 0.7553 1
Co Co1 9 0.1343 0.6830 0.9228 1
P P2 9 0.0140 0.2109 0.4152 1
P P3 9 0.1340 0.6722 0.5824 1
O O4 9 0.0049 0.6899 0.9082 1
O O5 9 0.0124 0.3206 0.4023 1
O O6 9 0.0565 0.2038 0.5682 1
O O7 9 0.0897 0.2049 0.2983 1
O O8 9 0.1033 0.2151 0.8980 1
O O9 9 0.1873 0.7215 0.7314 1
O O10 9 0.2055 0.1258 0.7928 1
O O11 9 0.2181 0.4462 0.0622 1
] | 1.128 | 0.007 | 0.3372 | 0.0115 |
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