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 | Sr2LiSc(B2O5)2 | data_[Sr8Li4Sc4B16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
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 [12.7586]
_cell_length_b [5.2733]
_cell_length_c [13.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2LiSc(B2O5)2]
_chemical_formula_sum '[Sr8 Li4 Sc4 B16 O40]'
_cell_volume [831.0330]
_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 0.0282 0.5673 0.3764 1
Sr Sr1 4 0.3309 0.6169 0.6492 1
Li Li2 4 0.4780 0.1030 0.5995 1
Sc Sc3 4 0.2478 0.0689 0.3827 1
B B4 4 0.1431 0.1090 0.5505 1
B B5 4 0.1440 0.5594 0.2284 1
B B6 4 0.3721 0.5799 0.4493 1
B B7 4 0.3958 0.1391 0.7943 1
O O8 4 0.1267 0.1614 0.7710 1
O O9 4 0.1281 0.1399 0.0605 1
O O10 4 0.1407 0.7116 0.7735 1
O O11 4 0.1427 0.5026 0.9612 1
O O12 4 0.1579 0.5704 0.1338 1
O O13 4 0.3406 0.1310 0.9875 1
O O14 4 0.3630 0.1267 0.3147 1
O O15 4 0.3767 0.6853 0.9942 1
O O16 4 0.3991 0.5733 0.3611 1
O O17 4 0.4268 0.0914 0.7155 1
] | 4.665 | 0.002 | 0.6558 | 0.0042 |
MP | Sm3NbO7 | data_[Sm6Nb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5178]
_cell_length_b [6.6308]
_cell_length_c [7.7534]
_cell_angle_alpha [73.2493]
_cell_angle_beta [89.7138]
_cell_angle_gamma [82.8971]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm3NbO7]
_chemical_formula_sum '[Sm6 Nb2 O14]'
_cell_volume [318.2427]
_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
[
Sm Sm0 2 0.2602 0.4633 0.8843 1
Sm Sm1 2 0.2629 0.4557 0.3919 1
Sm Sm2 2 0.4517 0.9920 0.2500 1
Nb Nb3 1 0.0000 0.0000 0.0000 1
Nb Nb4 1 0.0000 0.0000 0.5000 1
O O5 2 0.0719 0.6753 0.6085 1
O O6 2 0.0745 0.6846 0.0456 1
O O7 2 0.0842 0.9504 0.2632 1
O O8 2 0.2890 0.0682 0.5155 1
O O9 2 0.2898 0.0694 0.9515 1
O O10 2 0.4400 0.3505 0.1653 1
O O11 2 0.4535 0.3634 0.6581 1
] | 2.843 | 0.001 | 0.5355 | 0.0024 |
MP | MgTlAs(H6O5)2 | data_[Mg2Tl2As2H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
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 [Pmn2_1]
_cell_length_a [7.0597]
_cell_length_b [6.2579]
_cell_length_c [11.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MgTlAs(H6O5)2]
_chemical_formula_sum '[Mg2 Tl2 As2 H24 O20]'
_cell_volume [505.7563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.6204 0.6197 1
Tl Tl1 2 0.0000 0.6305 0.2769 1
As As2 2 0.0000 0.0063 0.9914 1
H H3 4 0.1143 0.9998 0.5010 1
H H4 4 0.1777 0.1829 0.1925 1
H H5 4 0.1798 0.3894 0.9740 1
H H6 4 0.2044 0.7836 0.8104 1
H H7 4 0.2445 0.3700 0.4873 1
H H8 2 0.0000 0.1749 0.6534 1
H H9 2 0.0000 0.2792 0.7824 1
O O10 4 0.2013 0.8739 0.9461 1
O O11 4 0.2061 0.5235 0.4988 1
O O12 4 0.2234 0.7221 0.7298 1
O O13 2 0.0000 0.0358 0.1407 1
O O14 2 0.0000 0.2564 0.9264 1
O O15 2 0.0000 0.3118 0.6961 1
O O16 2 0.0000 0.9368 0.5417 1
] | 4.537 | 0.0 | 0.6489 | 0.0 |
MP | Na2FeO3 | data_[Na8Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3468]
_cell_length_b [6.1503]
_cell_length_c [5.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2FeO3]
_chemical_formula_sum '[Na8 Fe4 O12]'
_cell_volume [355.9273]
_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 0.1655 0.3265 0.9876 1
Fe Fe1 4 0.0000 0.1731 0.4530 1
O O2 8 0.1404 0.2937 0.5090 1
O O3 4 0.0000 0.1151 0.0958 1
] | 0.049 | 0.073 | 0.0371 | 0.0729 |
MP | KBaSiHO4 | data_[K2Ba2Si2H2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8828]
_cell_length_b [8.1317]
_cell_length_c [6.0444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KBaSiHO4]
_chemical_formula_sum '[K2 Ba2 Si2 H2 O8]'
_cell_volume [254.5308]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3698 0.2309 0.7033 1
Ba Ba1 2 0.0139 0.4830 0.0066 1
Si Si2 2 0.2989 0.7455 0.6213 1
H H3 2 0.4865 0.5098 0.5386 1
O O4 2 0.0936 0.7365 0.3198 1
O O5 2 0.1626 0.7389 0.8018 1
O O6 2 0.4875 0.5702 0.6875 1
O O7 2 0.4982 0.9022 0.6830 1
] | 4.113 | 0.011 | 0.6246 | 0.0164 |
MP | ErTl(PSe3)2 | data_[Er2Tl2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8249]
_cell_length_b [7.5982]
_cell_length_c [10.3586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ErTl(PSe3)2]
_chemical_formula_sum '[Er2 Tl2 P4 Se12]'
_cell_volume [537.0494]
_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
[
Er Er0 2 0.2841 0.9979 0.4981 1
Tl Tl1 2 0.1814 0.2213 0.9921 1
P P2 2 0.1871 0.5095 0.3249 1
P P3 2 0.3113 0.7296 0.2054 1
Se Se4 2 0.0937 0.9132 0.7550 1
Se Se5 2 0.1002 0.9417 0.2339 1
Se Se6 2 0.1270 0.6360 0.5160 1
Se Se7 2 0.3487 0.6368 0.0099 1
Se Se8 2 0.4253 0.3089 0.3324 1
Se Se9 2 0.4306 0.3093 0.6692 1
] | 1.484 | 0.0 | 0.3914 | 0.0 |
MP | Na2GdMnAs2O9 | data_[Na8Gd4Mn4As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8860]
_cell_length_b [15.0522]
_cell_length_c [10.5440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2GdMnAs2O9]
_chemical_formula_sum '[Na8 Gd4 Mn4 As8 O36]'
_cell_volume [796.4641]
_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 0.0866 0.6366 0.3228 1
Na Na1 4 0.3644 0.7277 0.0994 1
Gd Gd2 4 0.0150 0.6196 0.7170 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
Mn Mn4 2 0.5000 0.0000 0.5000 1
As As5 4 0.2859 0.2027 0.5682 1
As As6 4 0.4143 0.5028 0.6548 1
O O7 4 0.0467 0.2468 0.4028 1
O O8 4 0.2023 0.2214 0.6993 1
O O9 4 0.2229 0.5793 0.9705 1
O O10 4 0.2375 0.5031 0.2402 1
O O11 4 0.2614 0.0900 0.5210 1
O O12 4 0.2770 0.0222 0.2632 1
O O13 4 0.2880 0.6080 0.5972 1
O O14 4 0.3104 0.0736 0.0169 1
O O15 4 0.3928 0.7307 0.8712 1
] | 1.257 | 0.001 | 0.3581 | 0.0024 |
MP | Nd3SiAgSe7 | data_[Nd6Si2Ag2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7664]
_cell_length_b [10.7664]
_cell_length_c [6.0755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3SiAgSe7]
_chemical_formula_sum '[Nd6 Si2 Ag2 Se14]'
_cell_volume [609.8997]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.1264 0.7690 0.9665 1
Si Si1 2 0.3333 0.6667 0.3765 1
Ag Ag2 2 0.0000 0.0000 0.0167 1
Se Se3 6 0.0958 0.8247 0.4835 1
Se Se4 6 0.1087 0.5220 0.2252 1
Se Se5 2 0.3333 0.6667 0.7507 1
] | 1.446 | 0.0 | 0.3861 | 0.0 |
MP | Mn2CoO4 | data_[Mn8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8008]
_cell_length_b [5.8008]
_cell_length_c [9.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mn2CoO4]
_chemical_formula_sum '[Mn8 Co4 O16]'
_cell_volume [316.3336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.2500 0.6250 1
Co Co1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.2284 0.3815 1
] | 0.699 | 0.0 | 0.2541 | 0.0 |
MP | LiSn3(P3O10)2 | data_[Li4Sn12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.6095]
_cell_length_b [13.9620]
_cell_length_c [12.5179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiSn3(P3O10)2]
_chemical_formula_sum '[Li4 Sn12 P24 O80]'
_cell_volume [1854.2799]
_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 0.0827 0.5000 0.5000 1
Sn Sn1 4 0.0000 0.2236 0.7500 1
Sn Sn2 4 0.0000 0.2971 0.2500 1
Sn Sn3 4 0.1264 0.0000 0.0000 1
P P4 8 0.0701 0.2153 0.4836 1
P P5 8 0.2317 0.4511 0.2774 1
P P6 8 0.2353 0.1426 0.3180 1
O O7 8 0.0339 0.1423 0.0299 1
O O8 8 0.0493 0.3044 0.4105 1
O O9 8 0.1026 0.2461 0.5964 1
O O10 8 0.1260 0.3371 0.8048 1
O O11 8 0.1325 0.3983 0.2097 1
O O12 8 0.1423 0.1918 0.2429 1
O O13 8 0.1539 0.1092 0.8096 1
O O14 8 0.1787 0.4950 0.6265 1
O O15 8 0.2001 0.1641 0.4393 1
O O16 8 0.2132 0.0298 0.3087 1
] | 0.208 | 0.081 | 0.1113 | 0.079 |
MP | K2Cr2Cu(PO7)2 | data_[K4Cr4Cu2P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8643]
_cell_length_b [7.1720]
_cell_length_c [8.9071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cr2Cu(PO7)2]
_chemical_formula_sum '[K4 Cr4 Cu2 P4 O28]'
_cell_volume [629.9467]
_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 0.3050 0.1313 0.8292 1
Cr Cr1 4 0.3442 0.6207 0.8899 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
P P3 4 0.0982 0.6327 0.6884 1
O O4 4 0.0183 0.0860 0.7010 1
O O5 4 0.0321 0.7470 0.0621 1
O O6 4 0.1576 0.0437 0.1229 1
O O7 4 0.2138 0.7459 0.7739 1
O O8 4 0.2625 0.0256 0.4964 1
O O9 4 0.4242 0.7206 0.4855 1
O O10 4 0.4478 0.5043 0.7873 1
] | 0.047 | 0.081 | 0.0359 | 0.079 |
MP | Th3Se3O16 | data_[Th12Se12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.4678]
_cell_length_b [11.4678]
_cell_length_c [10.7071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Th3Se3O16]
_chemical_formula_sum '[Th12 Se12 O64]'
_cell_volume [1408.0995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.0377 0.7476 0.0000 1
Th Th1 4 0.0000 0.0000 0.2481 1
Se Se2 8 0.1231 0.7792 0.5000 1
Se Se3 4 0.0000 0.5000 0.2500 1
O O4 16 0.0552 0.8296 0.3727 1
O O5 16 0.0560 0.6092 0.1665 1
O O6 16 0.0978 0.1333 0.1130 1
O O7 8 0.1151 0.6343 0.5000 1
O O8 8 0.1780 0.2617 0.5000 1
] | 0.011 | 0.039 | 0.0114 | 0.0447 |
MP | BaNiF6 | data_[Ba3Ni3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4531]
_cell_length_b [7.4531]
_cell_length_c [7.0657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaNiF6]
_chemical_formula_sum '[Ba3 Ni3 F18]'
_cell_volume [339.9014]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Ni Ni1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1094 0.5547 0.8190 1
] | 0.473 | 0.0 | 0.1977 | 0.0 |
MP | LiMn2(BO3)2 | data_[Li12Mn24B24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.6751]
_cell_length_b [9.1874]
_cell_length_c [10.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li12 Mn24 B24 O72]'
_cell_volume [1508.0409]
_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
[
Li Li0 4 0.2071 0.4906 0.1763 1
Li Li1 4 0.3850 0.0202 0.6690 1
Li Li2 4 0.4549 0.4909 0.9160 1
Mn Mn3 4 0.0410 0.2939 0.6252 1
Mn Mn4 4 0.1273 0.2024 0.3766 1
Mn Mn5 4 0.2135 0.1436 0.1206 1
Mn Mn6 4 0.2730 0.3244 0.8789 1
Mn Mn7 4 0.3958 0.3512 0.6341 1
Mn Mn8 4 0.4481 0.1500 0.3930 1
B B9 4 0.0540 0.3589 0.1434 1
B B10 4 0.1057 0.1447 0.8660 1
B B11 4 0.2268 0.1851 0.6302 1
B B12 4 0.2879 0.3344 0.3728 1
B B13 4 0.3821 0.3200 0.1085 1
B B14 4 0.4434 0.1852 0.8755 1
O O15 4 0.0235 0.3021 0.4374 1
O O16 4 0.0582 0.2577 0.8069 1
O O17 4 0.0747 0.0083 0.8757 1
O O18 4 0.0888 0.4926 0.1397 1
O O19 4 0.1002 0.2381 0.1959 1
O O20 4 0.1483 0.2035 0.5664 1
O O21 4 0.1839 0.1825 0.9220 1
O O22 4 0.2449 0.4617 0.3538 1
O O23 4 0.2479 0.2019 0.3368 1
O O24 4 0.2604 0.3110 0.6898 1
O O25 4 0.2675 0.0570 0.6318 1
O O26 4 0.2953 0.3244 0.0685 1
O O27 4 0.3695 0.3305 0.4256 1
O O28 4 0.4022 0.3159 0.8423 1
O O29 4 0.4104 0.0540 0.8482 1
O O30 4 0.4166 0.1858 0.1480 1
O O31 4 0.4335 0.4388 0.1055 1
O O32 4 0.4723 0.1692 0.5943 1
] | 0.556 | 0.073 | 0.2197 | 0.0729 |
MP | LaCrO4 | data_[La4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7499]
_cell_length_b [7.2903]
_cell_length_c [8.4113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCrO4]
_chemical_formula_sum '[La4 Cr4 O16]'
_cell_volume [338.7799]
_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 0.1834 0.6551 0.2828 1
Cr Cr1 4 0.3096 0.1640 0.1971 1
O O2 4 0.1018 0.1600 0.6069 1
O O3 4 0.1751 0.5021 0.7534 1
O O4 4 0.3468 0.1112 0.0162 1
O O5 4 0.3931 0.7082 0.1192 1
] | 1.085 | 0.003 | 0.3299 | 0.0058 |
MP | Na3SnPCO7 | data_[Na6Sn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
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 [5.2964]
_cell_length_b [7.1706]
_cell_length_c [9.4308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SnPCO7]
_chemical_formula_sum '[Na6 Sn2 P2 C2 O14]'
_cell_volume [357.9328]
_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 0.2402 0.5043 0.2497 1
Na Na1 2 0.2223 0.2500 0.9172 1
Sn Sn2 2 0.2358 0.7500 0.6289 1
P P3 2 0.2767 0.2500 0.6050 1
C C4 2 0.2675 0.7500 0.9455 1
O O5 4 0.1701 0.0771 0.6841 1
O O6 2 0.0554 0.7500 0.8680 1
O O7 2 0.1909 0.2500 0.4426 1
O O8 2 0.2572 0.7500 0.0817 1
O O9 2 0.4317 0.7500 0.3832 1
O O10 2 0.4848 0.7500 0.8842 1
] | 3.247 | 0.038 | 0.5671 | 0.0438 |
MP | MnSi2O5 | data_[Mn4Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.4902]
_cell_length_b [8.2262]
_cell_length_c [6.6777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnSi2O5]
_chemical_formula_sum '[Mn4 Si8 O20]'
_cell_volume [322.9358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3186 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.0000 0.3263 0.7500 1
O O3 8 0.0824 0.2105 0.5963 1
O O4 8 0.1990 0.4534 0.9006 1
O O5 4 0.0000 0.0632 0.2500 1
] | 2.238 | 0.106 | 0.4803 | 0.0971 |
MP | Cs6Na2Nb6H36O37 | data_[Cs18Na6Nb18H108O111]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.7701]
_cell_length_b [12.7701]
_cell_length_c [22.9037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs6Na2Nb6H36O37]
_chemical_formula_sum '[Cs18 Na6 Nb18 H108 O111]'
_cell_volume [3234.6186]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 18 0.0236 0.3032 0.2488 1
Na Na1 6 0.0000 0.0000 0.2828 1
Nb Nb2 18 0.0001 0.8461 0.9391 1
H H3 18 0.0007 0.1403 0.8252 1
H H4 18 0.0182 0.7611 0.5448 1
H H5 18 0.0244 0.2393 0.7774 1
H H6 18 0.0449 0.8870 0.6128 1
H H7 18 0.0670 0.8875 0.5116 1
H H8 18 0.0720 0.5350 0.3228 1
O O9 18 0.0000 0.1267 0.9007 1
O O10 18 0.0007 0.1528 0.7821 1
O O11 18 0.0020 0.7281 0.8940 1
O O12 18 0.0023 0.1735 0.4647 1
O O13 18 0.0804 0.5410 0.6669 1
O O14 18 0.0838 0.9124 0.6514 1
O O15 3 0.0000 0.0000 0.0000 1
] | 3.605 | 0.0 | 0.5924 | 0.0 |
MP | Y2(WO4)3 | data_[Y8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.4703]
_cell_length_b [10.3087]
_cell_length_c [10.4000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Y2(WO4)3]
_chemical_formula_sum '[Y8 W12 O48]'
_cell_volume [1551.3780]
_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 8 0.1166 0.2503 0.9688 1
W W1 8 0.1430 0.1110 0.6117 1
W W2 4 0.0000 0.4721 0.2500 1
O O3 8 0.0354 0.1801 0.5608 1
O O4 8 0.0644 0.3715 0.1415 1
O O5 8 0.0785 0.4268 0.8386 1
O O6 8 0.1405 0.0611 0.0851 1
O O7 8 0.1584 0.1432 0.7801 1
O O8 8 0.2358 0.1817 0.5208 1
] | 4.82 | 0.027 | 0.664 | 0.0335 |
MP | Na13Ca7S12(ClO16)3 | data_[Na13Ca7S12Cl3O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7233]
_cell_length_b [9.7291]
_cell_length_c [13.7704]
_cell_angle_alpha [89.9328]
_cell_angle_beta [89.9020]
_cell_angle_gamma [60.4847]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na13Ca7S12(ClO16)3]
_chemical_formula_sum '[Na13 Ca7 S12 Cl3 O48]'
_cell_volume [1133.6201]
_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 0.0046 0.7340 0.6260 1
Na Na1 1 0.2567 0.0091 0.6281 1
Na Na2 1 0.2705 0.7306 0.8734 1
Na Na3 1 0.3270 0.3337 0.7485 1
Na Na4 1 0.3308 0.3331 0.9930 1
Na Na5 1 0.3346 0.3281 0.5057 1
Na Na6 1 0.3394 0.3276 0.2478 1
Na Na7 1 0.6664 0.6731 0.2552 1
Na Na8 1 0.6665 0.6800 0.4953 1
Na Na9 1 0.6669 0.6689 0.9984 1
Na Na10 1 0.7308 0.9972 0.8745 1
Na Na11 1 0.7427 0.9936 0.3796 1
Na Na12 1 0.9988 0.2695 0.8752 1
Ca Ca13 1 0.2539 0.7487 0.3815 1
Ca Ca14 1 0.2547 0.9988 0.1250 1
Ca Ca15 1 0.6607 0.6784 0.7534 1
Ca Ca16 1 0.7339 0.2552 0.6232 1
Ca Ca17 1 0.7424 0.2540 0.1245 1
Ca Ca18 1 0.9954 0.2582 0.3790 1
Ca Ca19 1 0.9989 0.7449 0.1246 1
S S20 1 0.0259 0.6060 0.8737 1
S S21 1 0.0334 0.5969 0.3721 1
S S22 1 0.3645 0.0349 0.3718 1
S S23 1 0.3661 0.0285 0.8746 1
S S24 1 0.3991 0.6313 0.1255 1
S S25 1 0.4054 0.6274 0.6256 1
S S26 1 0.6003 0.3738 0.3717 1
S S27 1 0.6068 0.3698 0.8721 1
S S28 1 0.6349 0.9666 0.1241 1
S S29 1 0.6359 0.9658 0.6259 1
S S30 1 0.9643 0.3999 0.6256 1
S S31 1 0.9678 0.3983 0.1254 1
Cl Cl32 1 0.0007 0.0020 0.5522 1
Cl Cl33 1 0.0026 0.9995 0.2867 1
Cl Cl34 1 0.9986 0.0003 0.0319 1
O O35 1 0.0688 0.6511 0.9681 1
O O36 1 0.0731 0.6769 0.7943 1
O O37 1 0.0873 0.6543 0.4564 1
O O38 1 0.0921 0.6408 0.2828 1
O O39 1 0.1129 0.4200 0.3758 1
O O40 1 0.1136 0.4302 0.8667 1
O O41 1 0.1374 0.3346 0.6231 1
O O42 1 0.1429 0.3203 0.1216 1
O O43 1 0.2483 0.0732 0.7958 1
O O44 1 0.2494 0.0874 0.4544 1
O O45 1 0.2664 0.0959 0.2809 1
O O46 1 0.2793 0.0708 0.9693 1
O O47 1 0.3201 0.5339 0.1224 1
O O48 1 0.3419 0.7399 0.2121 1
O O49 1 0.3443 0.5147 0.6249 1
O O50 1 0.3451 0.7386 0.7083 1
O O51 1 0.3603 0.7349 0.0386 1
O O52 1 0.3690 0.7177 0.5330 1
O O53 1 0.4243 0.4745 0.3746 1
O O54 1 0.4316 0.4529 0.8663 1
O O55 1 0.4536 0.1178 0.8664 1
O O56 1 0.4577 0.8588 0.3702 1
O O57 1 0.4666 0.1074 0.3792 1
O O58 1 0.4809 0.8540 0.8720 1
O O59 1 0.5284 0.8971 0.1342 1
O O60 1 0.5310 0.8934 0.6378 1
O O61 1 0.5396 0.1428 0.6242 1
O O62 1 0.5420 0.1426 0.1211 1
O O63 1 0.5744 0.5302 0.1322 1
O O64 1 0.5849 0.5358 0.6345 1
O O65 1 0.6421 0.2729 0.2834 1
O O66 1 0.6531 0.2685 0.4585 1
O O67 1 0.6575 0.2770 0.9639 1
O O68 1 0.6652 0.4864 0.8688 1
O O69 1 0.6773 0.2548 0.7903 1
O O70 1 0.6793 0.4718 0.3706 1
O O71 1 0.7258 0.9051 0.5345 1
O O72 1 0.7320 0.9013 0.0347 1
O O73 1 0.7464 0.9138 0.7102 1
O O74 1 0.7470 0.9132 0.2080 1
O O75 1 0.8511 0.6648 0.8709 1
O O76 1 0.8599 0.6659 0.3711 1
O O77 1 0.8805 0.5753 0.6397 1
O O78 1 0.8948 0.5734 0.1339 1
O O79 1 0.9017 0.3610 0.0386 1
O O80 1 0.9046 0.3682 0.5323 1
O O81 1 0.9157 0.3276 0.7050 1
O O82 1 0.9170 0.3389 0.2118 1
] | 5.04 | 0.015 | 0.6751 | 0.021 |
MP | TlSbAs2PbS6 | data_[Tl4Sb4As8Pb4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0768]
_cell_length_b [24.6809]
_cell_length_c [8.5392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlSbAs2PbS6]
_chemical_formula_sum '[Tl4 Sb4 As8 Pb4 S24]'
_cell_volume [1172.7811]
_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
[
Tl Tl0 4 0.2349 0.5620 0.5982 1
Sb Sb1 4 0.0473 0.5708 0.0375 1
As As2 4 0.3416 0.1536 0.3111 1
As As3 4 0.3451 0.1653 0.9045 1
Pb Pb4 4 0.1360 0.7457 0.0566 1
S S5 4 0.0493 0.6646 0.7722 1
S S6 4 0.0608 0.6642 0.2886 1
S S7 4 0.1160 0.0123 0.7275 1
S S8 4 0.3502 0.0965 0.0972 1
S S9 4 0.3672 0.2412 0.0604 1
S S10 4 0.3786 0.0853 0.5073 1
] | 1.45 | 0.0 | 0.3867 | 0.0 |
MP | LiFePO4 | data_[Li18Fe18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.9551]
_cell_length_b [13.9551]
_cell_length_c [9.3916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li18 Fe18 P18 O72]'
_cell_volume [1583.9267]
_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
[
Li Li0 9 0.0098 0.8055 0.4146 1
Li Li1 9 0.1420 0.4550 0.5788 1
Fe Fe2 9 0.0189 0.8062 0.7494 1
Fe Fe3 9 0.1388 0.4559 0.9132 1
P P4 9 0.0125 0.8036 0.0845 1
P P5 9 0.1359 0.4595 0.2493 1
O O6 9 0.0007 0.3136 0.5912 1
O O7 9 0.0066 0.6894 0.0888 1
O O8 9 0.0673 0.8700 0.2220 1
O O9 9 0.0777 0.8688 0.9495 1
O O10 9 0.1051 0.8907 0.5761 1
O O11 9 0.1971 0.4574 0.1122 1
O O12 9 0.1987 0.0704 0.7172 1
O O13 9 0.2173 0.1089 0.0774 1
] | 3.479 | 0.011 | 0.5837 | 0.0164 |
MP | Li4Mn3Nb2Fe3O16 | data_[Li8Mn6Nb4Fe6O32]
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
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5154]
_cell_length_b [5.9501]
_cell_length_c [9.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Nb2Fe3O16]
_chemical_formula_sum '[Li8 Mn6 Nb4 Fe6 O32]'
_cell_volume [613.9414]
_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 0.0041 0.0000 0.0101 1
Li Li1 2 0.1647 0.5000 0.5976 1
Li Li2 2 0.3372 0.0000 0.0963 1
Li Li3 2 0.4982 0.5000 0.5109 1
Mn Mn4 4 0.0841 0.2543 0.2857 1
Mn Mn5 2 0.1703 0.0000 0.7886 1
Nb Nb6 2 0.1787 0.5000 0.0061 1
Nb Nb7 2 0.3319 0.0000 0.5083 1
Fe Fe8 4 0.4142 0.2451 0.7822 1
Fe Fe9 2 0.3289 0.5000 0.2826 1
O O10 4 0.0813 0.2546 0.9115 1
O O11 4 0.2478 0.2794 0.1502 1
O O12 4 0.2599 0.2251 0.6546 1
O O13 4 0.4056 0.2513 0.4122 1
O O14 2 0.0047 0.0000 0.6978 1
O O15 2 0.0218 0.5000 0.1622 1
O O16 2 0.1591 0.0000 0.4065 1
O O17 2 0.1650 0.5000 0.3869 1
O O18 2 0.3317 0.0000 0.8889 1
O O19 2 0.3347 0.5000 0.9030 1
O O20 2 0.4801 0.0000 0.6565 1
O O21 2 0.4986 0.5000 0.1972 1
] | 0.784 | 0.024 | 0.2726 | 0.0305 |
MP | HoGaO3 | data_[Ho4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5931]
_cell_length_b [7.6341]
_cell_length_c [5.2838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoGaO3]
_chemical_formula_sum '[Ho4 Ga4 O12]'
_cell_volume [225.6080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0690 0.7500 0.5205 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1961 0.0588 0.3062 1
O O3 4 0.0415 0.2500 0.8852 1
] | 3.607 | 0.05 | 0.5925 | 0.0544 |
MP | In3GaN4 | data_[In6Ga2N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.9715]
_cell_length_b [6.9715]
_cell_length_c [5.6681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [In3GaN4]
_chemical_formula_sum '[In6 Ga2 N8]'
_cell_volume [238.5706]
_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 6 0.1696 0.3392 0.4991 1
Ga Ga1 2 0.3333 0.6667 0.9994 1
N N2 6 0.1770 0.3539 0.8858 1
N N3 2 0.3333 0.6667 0.3461 1
] | 0.076 | 0.022 | 0.0522 | 0.0285 |
MP | KNaZr2Be(PO4)4 | data_[K1Na1Zr2Be1P4O16]
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
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4370]
_cell_length_b [7.8399]
_cell_length_c [7.9284]
_cell_angle_alpha [107.6399]
_cell_angle_beta [114.9391]
_cell_angle_gamma [104.2892]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNaZr2Be(PO4)4]
_chemical_formula_sum '[K1 Na1 Zr2 Be1 P4 O16]'
_cell_volume [359.9722]
_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 0.2533 0.9532 0.3979 1
Na Na1 1 0.9615 0.0579 0.9275 1
Zr Zr2 1 0.3361 0.7576 0.9247 1
Zr Zr3 1 0.4203 0.5389 0.4802 1
Be Be4 1 0.8885 0.5481 0.2378 1
P P5 1 0.6355 0.4146 0.7792 1
P P6 1 0.6743 0.2504 0.3052 1
P P7 1 0.7205 0.7907 0.4162 1
P P8 1 0.8695 0.2530 0.6129 1
O O9 1 0.0914 0.4304 0.7632 1
O O10 1 0.1259 0.3702 0.1962 1
O O11 1 0.1269 0.8735 0.8229 1
O O12 1 0.1319 0.5712 0.2606 1
O O13 1 0.1627 0.8789 0.0263 1
O O14 1 0.3858 0.3298 0.6179 1
O O15 1 0.4233 0.7373 0.7095 1
O O16 1 0.4841 0.2961 0.2990 1
O O17 1 0.5086 0.7701 0.2323 1
O O18 1 0.6091 0.0573 0.1236 1
O O19 1 0.6894 0.4505 0.9954 1
O O20 1 0.7141 0.2383 0.7093 1
O O21 1 0.7420 0.5784 0.7408 1
O O22 1 0.8642 0.4244 0.3543 1
O O23 1 0.8813 0.7571 0.3491 1
O O24 1 0.8889 0.0514 0.5852 1
] | 2.659 | 0.917 | 0.5199 | 0.4318 |
MP | Ba12MnRu5(ClO6)4 | data_[Ba12Mn1Ru5Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Ru 2.2000 1.3000 0.6610
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9172]
_cell_length_b [5.9172]
_cell_length_c [30.1025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba12MnRu5(ClO6)4]
_chemical_formula_sum '[Ba12 Mn1 Ru5 Cl4 O24]'
_cell_volume [912.7804]
_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 0.0396 1
Ba Ba1 2 0.3333 0.6667 0.1817 1
Ba Ba2 2 0.3333 0.6667 0.3951 1
Ba Ba3 2 0.3333 0.6667 0.5384 1
Ba Ba4 2 0.3333 0.6667 0.6820 1
Ba Ba5 2 0.3333 0.6667 0.8932 1
Mn Mn6 1 0.0000 0.0000 0.5000 1
Ru Ru7 2 0.0000 0.0000 0.0876 1
Ru Ru8 2 0.0000 0.0000 0.4107 1
Ru Ru9 1 0.0000 0.0000 0.0000 1
Cl Cl10 2 0.3333 0.6667 0.2894 1
Cl Cl11 2 0.3333 0.6667 0.7890 1
O O12 6 0.1487 0.2973 0.4595 1
O O13 6 0.1547 0.3094 0.9586 1
O O14 6 0.1589 0.3178 0.1204 1
O O15 6 0.1607 0.3213 0.6205 1
] | 0.004 | 0.001 | 0.0051 | 0.0024 |
MP | NaAlCr2(HO4)2 | data_[Na4Al4Cr8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0873]
_cell_length_b [5.3472]
_cell_length_c [11.0588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAlCr2(HO4)2]
_chemical_formula_sum '[Na4 Al4 Cr8 H8 O32]'
_cell_volume [775.6638]
_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 0.0000 0.2844 0.2500 1
Al Al1 4 0.2500 0.2500 0.5000 1
Cr Cr2 8 0.1007 0.2395 0.9632 1
H H3 8 0.2175 0.2672 0.6617 1
O O4 8 0.0186 0.2715 0.6265 1
O O5 8 0.1145 0.2385 0.1152 1
O O6 8 0.1423 0.0415 0.4223 1
O O7 8 0.1650 0.4883 0.9307 1
] | 2.219 | 0.697 | 0.4784 | 0.3658 |
MP | LiP2WO7 | data_[Li2P4W2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7511]
_cell_length_b [8.5978]
_cell_length_c [4.5825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiP2WO7]
_chemical_formula_sum '[Li2 P4 W2 O14]'
_cell_volume [259.4622]
_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 0.0867 0.0000 1
P P1 4 0.2062 0.7901 0.4140 1
W W2 2 0.0000 0.4589 0.0000 1
O O3 4 0.1375 0.2728 0.2872 1
O O4 4 0.1868 0.6373 0.2471 1
O O5 4 0.2417 0.9308 0.2214 1
O O6 2 0.0000 0.8398 0.5000 1
] | 3.966 | 0.041 | 0.6157 | 0.0465 |
MP | TePb | data_[Te4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5657]
_cell_length_b [6.5657]
_cell_length_c [6.5657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TePb]
_chemical_formula_sum '[Te4 Pb4]'
_cell_volume [283.0336]
_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
[
Te Te0 4 0.0000 0.0000 0.5000 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
] | 0.806 | 0.0 | 0.2772 | 0.0 |
MP | Cr(PO3)2 | data_[Cr8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.0471]
_cell_length_b [8.0308]
_cell_length_c [16.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cr(PO3)2]
_chemical_formula_sum '[Cr8 P16 O48]'
_cell_volume [1064.8182]
_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
[
Cr Cr0 4 0.0418 0.1059 0.9065 1
Cr Cr1 4 0.1298 0.1932 0.1151 1
P P2 4 0.2165 0.2207 0.6504 1
P P3 4 0.2246 0.4807 0.2594 1
P P4 4 0.4563 0.0214 0.8736 1
P P5 4 0.4679 0.2593 0.0111 1
O O6 4 0.0022 0.0582 0.4991 1
O O7 4 0.0216 0.3562 0.9035 1
O O8 4 0.0359 0.3376 0.4352 1
O O9 4 0.0452 0.4296 0.2920 1
O O10 4 0.0842 0.3107 0.5855 1
O O11 4 0.1630 0.0468 0.6657 1
O O12 4 0.1893 0.3292 0.7303 1
O O13 4 0.2507 0.3708 0.1882 1
O O14 4 0.2740 0.0463 0.8595 1
O O15 4 0.2921 0.2036 0.0236 1
O O16 4 0.3542 0.4859 0.3281 1
O O17 4 0.3872 0.2501 0.6219 1
] | 2.417 | 0.071 | 0.4978 | 0.0714 |
MP | V8O15 | data_[V16O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5424]
_cell_length_b [7.0899]
_cell_length_c [13.4971]
_cell_angle_alpha [101.5533]
_cell_angle_beta [96.6612]
_cell_angle_gamma [107.5796]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V8O15]
_chemical_formula_sum '[V16 O30]'
_cell_volume [486.4271]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1726 0.1763 0.9489 1
V V1 2 0.1838 0.6810 0.9525 1
V V2 2 0.2096 0.5086 0.6923 1
V V3 2 0.2198 0.0125 0.6907 1
V V4 2 0.2603 0.3290 0.4397 1
V V5 2 0.2613 0.8281 0.4331 1
V V6 2 0.3081 0.6431 0.1775 1
V V7 2 0.3163 0.1590 0.1866 1
O O8 2 0.0021 0.8696 0.9197 1
O O9 2 0.0537 0.5075 0.8174 1
O O10 2 0.0670 0.2137 0.6547 1
O O11 2 0.0881 0.8277 0.5489 1
O O12 2 0.1238 0.5206 0.3912 1
O O13 2 0.1445 0.1460 0.2892 1
O O14 2 0.1908 0.8466 0.1060 1
O O15 2 0.2032 0.4600 0.0217 1
O O16 2 0.3258 0.1914 0.8438 1
O O17 2 0.3503 0.8109 0.7429 1
O O18 2 0.3819 0.5083 0.5772 1
O O19 2 0.4011 0.1330 0.4742 1
O O20 2 0.4246 0.8273 0.3176 1
O O21 2 0.4597 0.4512 0.2189 1
O O22 2 0.4852 0.2014 0.0489 1
] | 0.667 | 0.042 | 0.2467 | 0.0474 |
MP | Li2Bi(PO3)5 | data_[Li8Bi4P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.7426]
_cell_length_b [11.9533]
_cell_length_c [13.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Bi(PO3)5]
_chemical_formula_sum '[Li8 Bi4 P20 O60]'
_cell_volume [1238.6282]
_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 0.2574 0.0206 0.9042 1
Li Li1 4 0.4840 0.2015 0.2767 1
Bi Bi2 4 0.4932 0.3855 0.7399 1
P P3 4 0.1653 0.4347 0.9360 1
P P4 4 0.1731 0.1986 0.4964 1
P P5 4 0.2173 0.3701 0.1507 1
P P6 4 0.3397 0.1012 0.6818 1
P P7 4 0.4434 0.3773 0.4718 1
O O8 4 0.0375 0.1182 0.0733 1
O O9 4 0.0388 0.4346 0.1720 1
O O10 4 0.0515 0.1119 0.8838 1
O O11 4 0.0577 0.2739 0.5479 1
O O12 4 0.1152 0.1274 0.4064 1
O O13 4 0.1969 0.3501 0.0317 1
O O14 4 0.2246 0.3752 0.8444 1
O O15 4 0.2329 0.2595 0.2061 1
O O16 4 0.2587 0.1007 0.5695 1
O O17 4 0.2603 0.0073 0.7386 1
O O18 4 0.2890 0.4647 0.4700 1
O O19 4 0.3336 0.2188 0.7226 1
O O20 4 0.3440 0.2602 0.4571 1
O O21 4 0.3598 0.4517 0.1770 1
O O22 4 0.4837 0.0257 0.4262 1
] | 4.368 | 0.077 | 0.6395 | 0.076 |
MP | CrPO4 | data_[Cr6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.3702]
_cell_length_b [7.3702]
_cell_length_c [9.4977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr6 P6 O24]'
_cell_volume [446.7892]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 6 0.0644 0.4571 0.5258 1
P P1 2 0.0000 0.0000 0.4680 1
P P2 2 0.3333 0.6667 0.2199 1
P P3 2 0.3333 0.6667 0.8306 1
O O4 6 0.1066 0.5695 0.1720 1
O O5 6 0.1130 0.8813 0.5355 1
O O6 6 0.1397 0.4648 0.8788 1
O O7 2 0.0000 0.0000 0.3127 1
O O8 2 0.3333 0.6667 0.3902 1
O O9 2 0.3333 0.6667 0.6573 1
] | 0.744 | 0.223 | 0.264 | 0.1689 |
MP | Li4Fe7O12 | data_[Li8Fe14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1854]
_cell_length_b [9.0164]
_cell_length_c [9.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Fe7O12]
_chemical_formula_sum '[Li8 Fe14 O24]'
_cell_volume [451.9377]
_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 0.0043 0.4163 0.2556 1
Li Li1 2 0.2427 0.5824 0.5032 1
Li Li2 2 0.4918 0.4202 0.7417 1
Li Li3 2 0.4967 0.0834 0.7444 1
Fe Fe4 2 0.0109 0.7515 0.2571 1
Fe Fe5 2 0.2385 0.2477 0.4927 1
Fe Fe6 2 0.2422 0.0783 0.0033 1
Fe Fe7 2 0.2450 0.7470 0.9924 1
Fe Fe8 2 0.2511 0.9237 0.4956 1
Fe Fe9 2 0.2528 0.4205 0.9959 1
Fe Fe10 2 0.4867 0.7418 0.7415 1
O O11 2 0.1116 0.9106 0.1155 1
O O12 2 0.1145 0.3977 0.6183 1
O O13 2 0.1168 0.5814 0.1220 1
O O14 2 0.1286 0.0910 0.6179 1
O O15 2 0.1351 0.7667 0.6211 1
O O16 2 0.1560 0.2563 0.1182 1
O O17 2 0.3507 0.2488 0.8780 1
O O18 2 0.3665 0.7602 0.3728 1
O O19 2 0.3878 0.9198 0.8795 1
O O20 2 0.3879 0.4017 0.3768 1
O O21 2 0.3891 0.0906 0.3851 1
O O22 2 0.3989 0.5805 0.8793 1
] | 1.269 | 0.055 | 0.36 | 0.0585 |
MP | Ce3Sb4Pt3 | data_[Ce12Sb16Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.8757]
_cell_length_b [9.8757]
_cell_length_c [9.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ce3Sb4Pt3]
_chemical_formula_sum '[Ce12 Sb16 Pt12]'
_cell_volume [963.1733]
_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 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0824 0.4176 0.5824 1
Pt Pt2 12 0.0000 0.2500 0.3750 1
] | 0.272 | 0.0 | 0.1351 | 0.0 |
MP | Li2CoGe3O8 | data_[Li8Co4Ge12O32]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.3004]
_cell_length_b [8.3004]
_cell_length_c [8.3004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li2CoGe3O8]
_chemical_formula_sum '[Li8 Co4 Ge12 O32]'
_cell_volume [571.8796]
_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 0.0002 0.0002 0.0002 1
Li Li1 4 0.1257 0.8743 0.3743 1
Co Co2 4 0.2487 0.2487 0.2487 1
Ge Ge3 12 0.1246 0.6279 0.1301 1
O O4 12 0.1020 0.1283 0.3933 1
O O5 12 0.1193 0.1471 0.8564 1
O O6 4 0.1116 0.6116 0.8884 1
O O7 4 0.1365 0.3635 0.6365 1
] | 2.765 | 0.013 | 0.529 | 0.0188 |
MP | MgSnAs2 | data_[Mg4Sn4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.1613]
_cell_length_b [6.1613]
_cell_length_c [12.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgSnAs2]
_chemical_formula_sum '[Mg4 Sn4 As8]'
_cell_volume [457.5140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
As As2 8 0.2494 0.7500 0.6250 1
] | 0.403 | 0.0 | 0.1775 | 0.0 |
MP | KAgO2 | data_[K4Ag4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3889]
_cell_length_b [12.2097]
_cell_length_c [6.0197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KAgO2]
_chemical_formula_sum '[K4 Ag4 O8]'
_cell_volume [322.5828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2939 0.2500 1
Ag Ag1 4 0.0000 0.0032 0.2500 1
O O2 8 0.0000 0.1124 0.5066 1
] | 0.966 | 0.0 | 0.3086 | 0.0 |
MP | PbS | data_[Pb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [11.3702]
_cell_length_b [6.0112]
_cell_length_c [6.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb4 S4]'
_cell_volume [411.6574]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.3749 0.2500 0.5037 1
S S1 4 0.3879 0.2500 0.0173 1
] | 1.696 | 0.058 | 0.4194 | 0.061 |
MP | Cd2P6O17 | data_[Cd4P12O34]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6118]
_cell_length_b [18.3882]
_cell_length_c [7.7147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd2P6O17]
_chemical_formula_sum '[Cd4 P12 O34]'
_cell_volume [741.3540]
_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 4 0.0951 0.5729 0.3561 1
P P1 4 0.2630 0.1682 0.5811 1
P P2 4 0.2927 0.1782 0.9775 1
P P3 4 0.4924 0.5297 0.8052 1
O O4 4 0.0472 0.1390 0.4220 1
O O5 4 0.0666 0.1649 0.0308 1
O O6 4 0.1808 0.1872 0.7507 1
O O7 4 0.2339 0.5121 0.6601 1
O O8 4 0.2665 0.0108 0.7238 1
O O9 4 0.3952 0.2387 0.5397 1
O O10 4 0.4795 0.6304 0.4610 1
O O11 4 0.4914 0.6173 0.8430 1
O O12 2 0.5000 0.0000 0.5000 1
] | 4.414 | 0.0 | 0.6421 | 0.0 |
MP | K(IO3)2 | data_[K8I16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.5740]
_cell_length_b [7.4847]
_cell_length_c [20.0019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K(IO3)2]
_chemical_formula_sum '[K8 I16 O48]'
_cell_volume [1283.5988]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0149 0.4788 0.1466 1
K K1 4 0.0367 0.0095 0.3427 1
I I2 4 0.1768 0.1853 0.9962 1
I I3 4 0.1841 0.0397 0.6672 1
I I4 4 0.2355 0.6865 0.4954 1
I I5 4 0.2432 0.4744 0.8094 1
O O6 4 0.0682 0.3955 0.0131 1
O O7 4 0.0725 0.3587 0.2950 1
O O8 4 0.0786 0.7992 0.9674 1
O O9 4 0.1136 0.2359 0.7129 1
O O10 4 0.1214 0.1156 0.1419 1
O O11 4 0.1279 0.8949 0.4739 1
O O12 4 0.1405 0.2714 0.5369 1
O O13 4 0.1936 0.6517 0.3659 1
O O14 4 0.2134 0.2164 0.9069 1
O O15 4 0.2256 0.9140 0.7459 1
O O16 4 0.2455 0.6037 0.7287 1
O O17 4 0.2498 0.7186 0.0856 1
] | 0.262 | 0.092 | 0.1315 | 0.0871 |
MP | AuBr3 | data_[Au8Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0496]
_cell_length_b [20.8127]
_cell_length_c [9.1377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuBr3]
_chemical_formula_sum '[Au8 Br24]'
_cell_volume [1197.0412]
_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
[
Au Au0 4 0.2648 0.5380 0.2400 1
Au Au1 4 0.3689 0.7107 0.2149 1
Br Br2 4 0.0309 0.5214 0.7540 1
Br Br3 4 0.0682 0.6433 0.2082 1
Br Br4 4 0.1840 0.6886 0.7070 1
Br Br5 4 0.3297 0.2329 0.7883 1
Br Br6 4 0.4440 0.1058 0.2673 1
Br Br7 4 0.4694 0.0603 0.7701 1
] | 0.889 | 0.0 | 0.2939 | 0.0 |
MP | Ti3CrNi2(PO4)6 | data_[Ti9Cr3Ni6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6109]
_cell_length_b [8.6109]
_cell_length_c [20.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3CrNi2(PO4)6]
_chemical_formula_sum '[Ti9 Cr3 Ni6 P18 O72]'
_cell_volume [1329.1470]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1431 1
Ti Ti1 3 0.0000 0.0000 0.3555 1
Ti Ti2 3 0.0000 0.0000 0.6441 1
Cr Cr3 3 0.0000 0.0000 0.8590 1
Ni Ni4 3 0.0000 0.0000 0.0001 1
Ni Ni5 3 0.0000 0.0000 0.4989 1
P P6 9 0.0381 0.6672 0.9162 1
P P7 9 0.0406 0.3735 0.4178 1
O O8 9 0.0018 0.1972 0.8119 1
O O9 9 0.0070 0.8106 0.3103 1
O O10 9 0.0165 0.1814 0.4232 1
O O11 9 0.0185 0.8356 0.9252 1
O O12 9 0.1428 0.6720 0.8554 1
O O13 9 0.1457 0.4732 0.3561 1
O O14 9 0.1690 0.4825 0.7418 1
O O15 9 0.1699 0.6857 0.2420 1
] | 0.05 | 0.024 | 0.0377 | 0.0305 |
MP | Ba2H2C4O9 | data_[Ba4H4C8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4732]
_cell_length_b [8.6941]
_cell_length_c [9.7699]
_cell_angle_alpha [65.0772]
_cell_angle_beta [83.7450]
_cell_angle_gamma [82.0336]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2H2C4O9]
_chemical_formula_sum '[Ba4 H4 C8 O18]'
_cell_volume [493.0380]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1937 0.1344 0.5781 1
Ba Ba1 2 0.2493 0.5094 0.7963 1
H H2 2 0.1402 0.0405 0.9679 1
H H3 2 0.2824 0.8985 0.9286 1
C C4 2 0.1494 0.2234 0.1928 1
C C5 2 0.2320 0.5858 0.3194 1
C C6 2 0.3485 0.6760 0.3925 1
C C7 2 0.3921 0.1845 0.1883 1
O O8 2 0.0356 0.6243 0.3094 1
O O9 2 0.0463 0.1581 0.3190 1
O O10 2 0.0667 0.3226 0.0710 1
O O11 2 0.1641 0.9908 0.8944 1
O O12 2 0.2412 0.7275 0.4845 1
O O13 2 0.3395 0.4755 0.2807 1
O O14 2 0.4575 0.3129 0.6427 1
O O15 2 0.4773 0.1117 0.3141 1
O O16 2 0.4840 0.2329 0.0576 1
] | 3.318 | 0.057 | 0.5723 | 0.0602 |
MP | LiCuF2 | data_[Li4Cu4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2758]
_cell_length_b [5.2450]
_cell_length_c [5.7114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCuF2]
_chemical_formula_sum '[Li4 Cu4 F8]'
_cell_volume [187.9813]
_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 0.4080 0.1785 0.6491 1
Cu Cu1 4 0.0824 0.7432 0.1044 1
F F2 4 0.2115 0.2225 0.9050 1
F F3 4 0.3797 0.6950 0.1206 1
] | 1.739 | 0.062 | 0.4247 | 0.0643 |
MP | Na2Ti4O9 | data_[Na12Ti24O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8706]
_cell_length_b [10.7262]
_cell_length_c [12.4730]
_cell_angle_alpha [101.9046]
_cell_angle_beta [110.7814]
_cell_angle_gamma [90.0145]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ti4O9]
_chemical_formula_sum '[Na12 Ti24 O54]'
_cell_volume [1082.2018]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1379 0.5946 0.2764 1
Na Na1 1 0.1948 0.3970 0.7246 1
Na Na2 1 0.2886 0.7071 0.8530 1
Na Na3 1 0.3837 0.2974 0.1448 1
Na Na4 1 0.4715 0.6038 0.2741 1
Na Na5 1 0.5292 0.4068 0.7248 1
Na Na6 1 0.6822 0.8995 0.7140 1
Na Na7 1 0.7560 0.3055 0.1412 1
Na Na8 1 0.8020 0.6042 0.2731 1
Na Na9 1 0.8643 0.3973 0.7262 1
Na Na10 1 0.9114 0.6957 0.8579 1
Na Na11 1 0.9633 0.1004 0.2867 1
Ti Ti12 1 0.0027 0.0098 0.0090 1
Ti Ti13 1 0.0056 0.4906 0.0094 1
Ti Ti14 1 0.0518 0.8748 0.4364 1
Ti Ti15 1 0.0579 0.3798 0.4474 1
Ti Ti16 1 0.1038 0.1830 0.8735 1
Ti Ti17 1 0.2286 0.8122 0.1227 1
Ti Ti18 1 0.2821 0.6281 0.5592 1
Ti Ti19 1 0.2857 0.1185 0.5708 1
Ti Ti20 1 0.3315 0.9999 1.0000 1
Ti Ti21 1 0.3332 0.5011 0.9989 1
Ti Ti22 1 0.3811 0.8812 0.4290 1
Ti Ti23 1 0.3843 0.3705 0.4403 1
Ti Ti24 1 0.4383 0.1878 0.8775 1
Ti Ti25 1 0.5629 0.8185 0.1269 1
Ti Ti26 1 0.6084 0.6186 0.5515 1
Ti Ti27 1 0.6151 0.1252 0.5639 1
Ti Ti28 1 0.6627 0.5106 0.9919 1
Ti Ti29 1 0.6629 0.9924 0.9928 1
Ti Ti30 1 0.7141 0.8825 0.4315 1
Ti Ti31 1 0.7214 0.3707 0.4401 1
Ti Ti32 1 0.7718 0.1943 0.8769 1
Ti Ti33 1 0.8953 0.8073 0.1230 1
Ti Ti34 1 0.9436 0.6269 0.5573 1
Ti Ti35 1 0.9527 0.1179 0.5692 1
O O36 1 0.0299 0.2187 0.7264 1
O O37 1 0.0306 0.6949 0.0604 1
O O38 1 0.0485 0.5538 0.4304 1
O O39 1 0.0719 0.9403 0.1509 1
O O40 1 0.0906 0.2179 0.5159 1
O O41 1 0.1137 0.5162 0.8933 1
O O42 1 0.1297 0.0085 0.5932 1
O O43 1 0.1458 0.8759 0.9580 1
O O44 1 0.1603 0.6728 0.6563 1
O O45 1 0.1699 0.3164 0.3468 1
O O46 1 0.1905 0.1241 0.0439 1
O O47 1 0.2020 0.9898 0.4080 1
O O48 1 0.2246 0.4875 0.1117 1
O O49 1 0.2422 0.7787 0.4832 1
O O50 1 0.2582 0.0603 0.8506 1
O O51 1 0.2851 0.4475 0.5696 1
O O52 1 0.3016 0.3041 0.9387 1
O O53 1 0.3032 0.7804 0.2731 1
O O54 1 0.3641 0.2188 0.7269 1
O O55 1 0.3652 0.6966 0.0606 1
O O56 1 0.3813 0.5514 0.4296 1
O O57 1 0.4076 0.9400 0.1498 1
O O58 1 0.4240 0.2202 0.5167 1
O O59 1 0.4418 0.5141 0.8881 1
O O60 1 0.4654 0.0097 0.5927 1
O O61 1 0.4785 0.8763 0.9584 1
O O62 1 0.4968 0.6812 0.6536 1
O O63 1 0.5049 0.3232 0.3425 1
O O64 1 0.5213 0.1246 0.0410 1
O O65 1 0.5362 0.9914 0.4069 1
O O66 1 0.5520 0.4837 0.1061 1
O O67 1 0.5764 0.7823 0.4851 1
O O68 1 0.5961 0.0597 0.8496 1
O O69 1 0.6173 0.4446 0.5681 1
O O70 1 0.6356 0.3054 0.9395 1
O O71 1 0.6363 0.7826 0.2740 1
O O72 1 0.6956 0.6959 0.0619 1
O O73 1 0.6962 0.2193 0.7264 1
O O74 1 0.7146 0.5514 0.4293 1
O O75 1 0.7444 0.9404 0.1486 1
O O76 1 0.7597 0.2211 0.5172 1
O O77 1 0.7799 0.5106 0.8910 1
O O78 1 0.7935 0.0097 0.5924 1
O O79 1 0.8123 0.8779 0.9519 1
O O80 1 0.8251 0.6789 0.6557 1
O O81 1 0.8409 0.3179 0.3423 1
O O82 1 0.8554 0.1234 0.0501 1
O O83 1 0.8728 0.9909 0.4080 1
O O84 1 0.8861 0.4899 0.1095 1
O O85 1 0.9064 0.7780 0.4818 1
O O86 1 0.9228 0.0613 0.8531 1
O O87 1 0.9499 0.4465 0.5682 1
O O88 1 0.9708 0.7824 0.2738 1
O O89 1 0.9718 0.3049 0.9397 1
] | 2.471 | 0.022 | 0.5029 | 0.0285 |
MP | TlSbS2 | data_[Tl4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3205]
_cell_length_b [6.6046]
_cell_length_c [11.9652]
_cell_angle_alpha [101.4287]
_cell_angle_beta [97.0904]
_cell_angle_gamma [104.7543]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlSbS2]
_chemical_formula_sum '[Tl4 Sb4 S8]'
_cell_volume [465.3978]
_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
[
Tl Tl0 2 0.0956 0.2742 0.9136 1
Tl Tl1 2 0.4338 0.7008 0.3362 1
Sb Sb2 2 0.0275 0.2067 0.4063 1
Sb Sb3 2 0.3985 0.7941 0.8439 1
S S4 2 0.0008 0.7874 0.8249 1
S S5 2 0.0189 0.1831 0.6365 1
S S6 2 0.3678 0.7919 0.6197 1
S S7 2 0.4167 0.8188 0.0931 1
] | 1.659 | 0.0 | 0.4147 | 0.0 |
MP | Li5La3Ta2O12 | data_[Li40La24Ta16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.1075]
_cell_length_b [13.1075]
_cell_length_c [13.1075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li5La3Ta2O12]
_chemical_formula_sum '[Li40 La24 Ta16 O96]'
_cell_volume [2251.9781]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3750 1
Li Li1 16 0.1250 0.1250 0.1250 1
La La2 24 0.0000 0.2500 0.1250 1
Ta Ta3 16 0.0000 0.0000 0.0000 1
O O4 96 0.0211 0.0540 0.6441 1
] | 4.007 | 0.295 | 0.6182 | 0.2063 |
MP | Zn2PHO5 | data_[Zn4P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [5.6113]
_cell_length_b [5.7576]
_cell_length_c [6.5862]
_cell_angle_alpha [77.9301]
_cell_angle_beta [77.6667]
_cell_angle_gamma [87.3430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2PHO5]
_chemical_formula_sum '[Zn4 P2 H2 O10]'
_cell_volume [203.2778]
_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 0.0281 0.7401 0.8117 1
Zn Zn1 2 0.3870 0.2509 0.5001 1
P P2 2 0.1630 0.7493 0.2767 1
H H3 2 0.4291 0.9200 0.8205 1
O O4 2 0.0295 0.2490 0.5133 1
O O5 2 0.0582 0.6107 0.1346 1
O O6 2 0.2243 0.0053 0.1528 1
O O7 2 0.3578 0.8967 0.7022 1
O O8 2 0.3988 0.6208 0.3346 1
] | 3.239 | 0.002 | 0.5665 | 0.0042 |
MP | Nb2Tl4Se11 | data_[Nb4Tl8Se22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1833]
_cell_length_b [9.3555]
_cell_length_c [14.0641]
_cell_angle_alpha [72.9309]
_cell_angle_beta [89.2418]
_cell_angle_gamma [85.6719]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Tl4Se11]
_chemical_formula_sum '[Nb4 Tl8 Se22]'
_cell_volume [1026.3299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.1217 0.3669 0.3039 1
Nb Nb1 2 0.3376 0.1075 0.1884 1
Tl Tl2 2 0.0524 0.7609 0.9820 1
Tl Tl3 2 0.2122 0.9754 0.5714 1
Tl Tl4 2 0.2417 0.4169 0.5818 1
Tl Tl5 2 0.4906 0.7198 0.1150 1
Se Se6 2 0.0169 0.7098 0.5334 1
Se Se7 2 0.0302 0.1317 0.2495 1
Se Se8 2 0.0522 0.6569 0.2479 1
Se Se9 2 0.1200 0.4931 0.8147 1
Se Se10 2 0.2638 0.3998 0.1112 1
Se Se11 2 0.2732 0.0363 0.0399 1
Se Se12 2 0.3497 0.8570 0.3335 1
Se Se13 2 0.3911 0.1824 0.3719 1
Se Se14 2 0.3976 0.4463 0.3516 1
Se Se15 2 0.3984 0.0779 0.7510 1
Se Se16 2 0.4541 0.6922 0.8804 1
] | 0.932 | 0.0 | 0.3022 | 0.0 |
MP | Na8Nb5O14 | data_[Na16Nb10O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6660]
_cell_length_b [8.7547]
_cell_length_c [10.8256]
_cell_angle_alpha [104.2341]
_cell_angle_beta [100.4478]
_cell_angle_gamma [112.8562]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na8Nb5O14]
_chemical_formula_sum '[Na16 Nb10 O28]'
_cell_volume [697.4646]
_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 0.1068 0.4820 0.3885 1
Na Na1 2 0.2070 0.6868 0.1962 1
Na Na2 2 0.2963 0.5788 0.7038 1
Na Na3 2 0.3050 0.3670 0.1755 1
Na Na4 2 0.3706 0.0194 0.1163 1
Na Na5 2 0.4322 0.8648 0.5719 1
Na Na6 2 0.4592 0.6830 0.0201 1
Na Na7 1 0.0000 0.0000 0.0000 1
Na Na8 1 0.5000 0.5000 0.5000 1
Nb Nb9 2 0.0320 0.8599 0.4712 1
Nb Nb10 2 0.1475 0.2945 0.8581 1
Nb Nb11 2 0.1694 0.0992 0.3445 1
Nb Nb12 2 0.2198 0.9150 0.7906 1
Nb Nb13 2 0.3748 0.2262 0.6431 1
O O14 2 0.0319 0.3558 0.7134 1
O O15 2 0.0343 0.1988 0.2218 1
O O16 2 0.0970 0.8873 0.1649 1
O O17 2 0.1181 0.0666 0.6729 1
O O18 2 0.1551 0.7453 0.6045 1
O O19 2 0.1924 0.4680 0.0152 1
O O20 2 0.2363 0.3236 0.5269 1
O O21 2 0.2446 0.1402 0.9414 1
O O22 2 0.3049 0.0064 0.4736 1
O O23 2 0.3290 0.8227 0.8936 1
O O24 2 0.3815 0.4078 0.8212 1
O O25 2 0.3936 0.6388 0.3545 1
O O26 2 0.3983 0.2350 0.3126 1
O O27 2 0.4425 0.0898 0.7649 1
] | 0.258 | 0.095 | 0.1301 | 0.0893 |
MP | YV5(H12O13)2 | data_[Y4V20H96O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
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 [9.5094]
_cell_length_b [9.9398]
_cell_length_c [24.0057]
_cell_angle_alpha [80.3706]
_cell_angle_beta [81.6201]
_cell_angle_gamma [88.9671]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YV5(H12O13)2]
_chemical_formula_sum '[Y4 V20 H96 O104]'
_cell_volume [2213.1634]
_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 0.0678 0.9755 0.1235 1
Y Y1 2 0.3768 0.4934 0.6201 1
V V2 2 0.0637 0.8059 0.4314 1
V V3 2 0.0985 0.0958 0.3513 1
V V4 2 0.1278 0.9466 0.5375 1
V V5 2 0.1494 0.2351 0.4553 1
V V6 2 0.2206 0.4650 0.9235 1
V V7 2 0.3401 0.4632 0.0380 1
V V8 2 0.3409 0.9837 0.4232 1
V V9 2 0.3923 0.7237 0.9381 1
V V10 2 0.4748 0.4610 0.1500 1
V V11 2 0.4827 0.2819 0.9462 1
H H12 2 0.0047 0.6888 0.1891 1
H H13 2 0.0488 0.7137 0.0794 1
H H14 2 0.0740 0.6120 0.7900 1
H H15 2 0.0800 0.2590 0.0517 1
H H16 2 0.0817 0.7537 0.9237 1
H H17 2 0.0822 0.4257 0.6830 1
H H18 2 0.0991 0.5015 0.2377 1
H H19 2 0.1017 0.4207 0.3381 1
H H20 2 0.1124 0.4762 0.5664 1
H H21 2 0.1134 0.8460 0.8014 1
H H22 2 0.1174 0.0788 0.6760 1
H H23 2 0.1307 0.9994 0.7689 1
H H24 2 0.1420 0.2294 0.8070 1
H H25 2 0.1424 0.4928 0.1712 1
H H26 2 0.1467 0.6330 0.5482 1
H H27 2 0.1546 0.5760 0.3164 1
H H28 2 0.1606 0.1488 0.2085 1
H H29 2 0.1749 0.2872 0.6904 1
H H30 2 0.1815 0.1480 0.9239 1
H H31 2 0.2063 0.7504 0.0530 1
H H32 2 0.2074 0.9911 0.9289 1
H H33 2 0.2079 0.7478 0.6463 1
H H34 2 0.2082 0.8108 0.3153 1
H H35 2 0.2207 0.6683 0.7084 1
H H36 2 0.2258 0.6249 0.8059 1
H H37 2 0.2521 0.7809 0.2530 1
H H38 2 0.2566 0.2550 0.5674 1
H H39 2 0.2734 0.1937 0.1531 1
H H40 2 0.2751 0.0489 0.6875 1
H H41 2 0.3045 0.7704 0.1543 1
H H42 2 0.3125 0.1425 0.0481 1
H H43 2 0.3238 0.5060 0.4426 1
H H44 2 0.3393 0.3278 0.8185 1
H H45 2 0.3442 0.9866 0.0492 1
H H46 2 0.3490 0.9078 0.1703 1
H H47 2 0.3556 0.6635 0.4239 1
H H48 2 0.3790 0.1736 0.8115 1
H H49 2 0.3862 0.7550 0.5338 1
H H50 2 0.3917 0.3066 0.3577 1
H H51 2 0.4014 0.2086 0.5864 1
H H52 2 0.4069 0.3036 0.7295 1
H H53 2 0.4193 0.4119 0.2998 1
H H54 2 0.4368 0.6937 0.3066 1
H H55 2 0.4412 0.0824 0.2950 1
H H56 2 0.4443 0.9778 0.8616 1
H H57 2 0.4643 0.2561 0.4463 1
H H58 2 0.4716 0.8034 0.7480 1
H H59 2 0.4832 0.9780 0.7944 1
O O60 2 0.0094 0.1940 0.0747 1
O O61 2 0.0250 0.6508 0.4232 1
O O62 2 0.0365 0.2177 0.8140 1
O O63 2 0.0496 0.9081 0.3604 1
O O64 2 0.0606 0.7766 0.5178 1
O O65 2 0.0623 0.4360 0.9092 1
O O66 2 0.0650 0.5156 0.1998 1
O O67 2 0.0883 0.5057 0.3110 1
O O68 2 0.0885 0.1503 0.2838 1
O O69 2 0.0898 0.0169 0.4523 1
O O70 2 0.0989 0.9423 0.8069 1
O O71 2 0.1107 0.8895 0.6105 1
O O72 2 0.1193 0.7887 0.0731 1
O O73 2 0.1208 0.2583 0.3802 1
O O74 2 0.1354 0.1390 0.5380 1
O O75 2 0.1370 0.0624 0.9188 1
O O76 2 0.1582 0.6743 0.7823 1
O O77 2 0.1801 0.3878 0.6834 1
O O78 2 0.1862 0.3897 0.4642 1
O O79 2 0.1867 0.0910 0.7019 1
O O80 2 0.1868 0.5452 0.5656 1
O O81 2 0.1881 0.4356 0.0092 1
O O82 2 0.1964 0.1292 0.1698 1
O O83 2 0.2231 0.6530 0.9271 1
O O84 2 0.2512 0.6672 0.6671 1
O O85 2 0.2587 0.8127 0.4212 1
O O86 2 0.2596 0.7454 0.2934 1
O O87 2 0.2629 0.8504 0.1704 1
O O88 2 0.2643 0.0515 0.0560 1
O O89 2 0.2882 0.0530 0.3518 1
O O90 2 0.2970 0.4387 0.1117 1
O O91 2 0.2977 0.2879 0.9330 1
O O92 2 0.3030 0.9234 0.5083 1
O O93 2 0.3237 0.2554 0.7965 1
O O94 2 0.3299 0.1631 0.4402 1
O O95 2 0.3341 0.5028 0.8508 1
O O96 2 0.3374 0.2881 0.5828 1
O O97 2 0.3405 0.6596 0.0237 1
O O98 2 0.3554 0.8881 0.9335 1
O O99 2 0.4016 0.5724 0.4264 1
O O100 2 0.4104 0.4296 0.2183 1
O O101 2 0.4186 0.2839 0.0315 1
O O102 2 0.4386 0.6483 0.1273 1
O O103 2 0.4426 0.3906 0.3389 1
O O104 2 0.4482 0.5003 0.9518 1
O O105 2 0.4493 0.6883 0.5526 1
O O106 2 0.4630 0.3330 0.6907 1
O O107 2 0.4757 0.9022 0.7356 1
O O108 2 0.4765 0.8802 0.0496 1
O O109 2 0.4848 0.0345 0.8252 1
O O110 2 0.4850 0.7147 0.8670 1
O O111 2 0.4893 0.0462 0.5919 1
] | 2.416 | 0.022 | 0.4977 | 0.0285 |
MP | Ba3Ta4TiO15 | data_[Ba6Ta8Ti2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7289]
_cell_length_b [12.7289]
_cell_length_c [3.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba3Ta4TiO15]
_chemical_formula_sum '[Ba6 Ta8 Ti2 O30]'
_cell_volume [646.1555]
_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 0.1656 0.3344 0.0000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ta Ta2 8 0.0730 0.7830 0.5000 1
Ti Ti3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0065 0.3447 0.5000 1
O O5 8 0.0679 0.1417 0.5000 1
O O6 8 0.0777 0.7934 0.0000 1
O O7 4 0.2164 0.7164 0.5000 1
O O8 2 0.0000 0.5000 0.0000 1
] | 2.093 | 0.003 | 0.4652 | 0.0058 |
MP | NbO2F | data_[Nb4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.6250]
_cell_length_b [5.5055]
_cell_length_c [7.6763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbO2F]
_chemical_formula_sum '[Nb4 O8 F4]'
_cell_volume [237.6235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.5000 0.0000 1
Nb Nb1 2 0.5000 0.0000 0.0000 1
O O2 4 0.2198 0.2196 0.4701 1
O O3 2 0.0000 0.4321 0.7500 1
O O4 2 0.5000 0.0680 0.7500 1
F F5 4 0.2949 0.2948 0.0497 1
] | 1.651 | 0.124 | 0.4137 | 0.1093 |
MP | Dy2CO5 | data_[Dy8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [15.2317]
_cell_length_b [6.6736]
_cell_length_c [3.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Dy2CO5]
_chemical_formula_sum '[Dy8 C4 O20]'
_cell_volume [396.2022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0929 0.1679 0.4966 1
C C1 4 0.2500 0.0424 0.8726 1
O O2 8 0.0573 0.3336 0.9976 1
O O3 8 0.1741 0.4979 0.5071 1
O O4 4 0.2500 0.1368 0.5866 1
] | 4.437 | 0.002 | 0.6434 | 0.0042 |
MP | KNi(BrO2)3 | data_[K4Ni4Br12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6774]
_cell_length_b [7.0553]
_cell_length_c [12.1719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNi(BrO2)3]
_chemical_formula_sum '[K4 Ni4 Br12 O24]'
_cell_volume [873.3591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4467 0.7500 1
Ni Ni1 4 0.2500 0.2500 0.5000 1
Br Br2 8 0.1769 0.0691 0.2465 1
Br Br3 4 0.2500 0.2500 0.0000 1
O O4 8 0.0944 0.2450 0.1575 1
O O5 8 0.1987 0.3296 0.6379 1
O O6 8 0.2109 0.4978 0.4354 1
] | 0.173 | 0.236 | 0.0972 | 0.176 |
MP | La4Bi2S9 | data_[La16Bi8S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [28.5895]
_cell_length_b [4.0459]
_cell_length_c [12.9934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La4Bi2S9]
_chemical_formula_sum '[La16 Bi8 S36]'
_cell_volume [1502.9410]
_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 0.0530 0.2500 0.7430 1
La La1 4 0.1785 0.7500 0.2601 1
La La2 4 0.1870 0.2500 0.6043 1
La La3 4 0.1936 0.7500 0.9229 1
Bi Bi4 4 0.0595 0.2500 0.0730 1
Bi Bi5 4 0.0651 0.7500 0.4406 1
S S6 4 0.0028 0.7500 0.6122 1
S S7 4 0.0429 0.7500 0.9035 1
S S8 4 0.0582 0.7500 0.2106 1
S S9 4 0.1129 0.7500 0.6241 1
S S10 4 0.1340 0.2500 0.3950 1
S S11 4 0.1481 0.2500 0.8129 1
S S12 4 0.1562 0.2500 0.0903 1
S S13 4 0.2312 0.7500 0.4607 1
S S14 4 0.2457 0.7500 0.7267 1
] | 1.143 | 0.011 | 0.3397 | 0.0164 |
MP | NaHfPCO7 | data_[Na2Hf2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5552]
_cell_length_b [6.6555]
_cell_length_c [9.3080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaHfPCO7]
_chemical_formula_sum '[Na2 Hf2 P2 C2 O14]'
_cell_volume [343.8591]
_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 0.2408 0.5064 0.7964 1
Hf Hf1 2 0.2091 0.7333 0.3426 1
P P2 2 0.2756 0.2400 0.4388 1
C C3 2 0.2767 0.7657 0.0737 1
O O4 2 0.0595 0.7634 0.1321 1
O O5 2 0.1321 0.2560 0.5786 1
O O6 2 0.1997 0.0501 0.3551 1
O O7 2 0.2207 0.4263 0.3443 1
O O8 2 0.3128 0.7532 0.9443 1
O O9 2 0.4515 0.7317 0.5177 1
O O10 2 0.4521 0.7760 0.1778 1
] | 4.59 | 0.05 | 0.6518 | 0.0544 |
MP | ZrH24C8(NF3)2 | data_[Zr3H72C24N6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.4723]
_cell_length_b [8.4723]
_cell_length_c [21.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZrH24C8(NF3)2]
_chemical_formula_sum '[Zr3 H72 C24 N6 F18]'
_cell_volume [1328.4167]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 3 0.0000 0.0000 0.0000 1
H H1 18 0.0340 0.2642 0.7594 1
H H2 18 0.0546 0.9139 0.6673 1
H H3 18 0.0549 0.4676 0.9081 1
H H4 18 0.0619 0.8761 0.1720 1
C C5 18 0.0616 0.8730 0.2233 1
C C6 6 0.0000 0.0000 0.3167 1
N N7 6 0.0000 0.0000 0.2466 1
F F8 18 0.0662 0.8441 0.0556 1
] | 6.552 | 0.091 | 0.7414 | 0.0864 |
MP | Ca3Nb4(O6F)2 | data_[Ca9Nb12O36F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5386]
_cell_length_b [7.5386]
_cell_length_c [18.0995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3Nb4(O6F)2]
_chemical_formula_sum '[Ca9 Nb12 O36 F6]'
_cell_volume [890.7978]
_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
[
Ca Ca0 9 0.0000 0.5000 0.0000 1
Nb Nb1 9 0.0000 0.5000 0.5000 1
Nb Nb2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0729 0.5365 0.6082 1
O O4 18 0.0861 0.5430 0.8580 1
F F5 6 0.0000 0.0000 0.3593 1
] | 2.689 | 0.037 | 0.5225 | 0.0429 |
MP | BiS4N3Cl4 | data_[Bi2S8N6Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6241]
_cell_length_b [9.6388]
_cell_length_c [9.9088]
_cell_angle_alpha [66.1761]
_cell_angle_beta [76.7728]
_cell_angle_gamma [85.3154]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiS4N3Cl4]
_chemical_formula_sum '[Bi2 S8 N6 Cl8]'
_cell_volume [648.3965]
_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
[
Bi Bi0 2 0.2536 0.1192 0.9606 1
S S1 2 0.0026 0.3551 0.3714 1
S S2 2 0.1931 0.5359 0.2882 1
S S3 2 0.2567 0.0935 0.4649 1
S S4 2 0.4788 0.6564 0.6512 1
N N5 2 0.0896 0.1944 0.4330 1
N N6 2 0.3860 0.4738 0.3043 1
N N7 2 0.4452 0.1751 0.4222 1
Cl Cl8 2 0.0863 0.8893 0.8843 1
Cl Cl9 2 0.1878 0.3412 0.7044 1
Cl Cl10 2 0.3436 0.3123 0.0485 1
Cl Cl11 2 0.3833 0.8899 0.2001 1
] | 2.032 | 0.112 | 0.4587 | 0.1012 |
MP | LiCS(OF)3 | data_[Li4C4S4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3085]
_cell_length_b [5.1192]
_cell_length_c [9.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCS(OF)3]
_chemical_formula_sum '[Li4 C4 S4 O12 F12]'
_cell_volume [510.5267]
_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 0.1004 0.6113 0.5901 1
C C1 4 0.3398 0.2377 0.8980 1
S S2 4 0.1758 0.1070 0.4083 1
O O3 4 0.0907 0.1740 0.9471 1
O O4 4 0.1478 0.0076 0.2708 1
O O5 4 0.1910 0.5894 0.0160 1
F F6 4 0.3377 0.0445 0.8032 1
F F7 4 0.3724 0.1356 0.0230 1
F F8 4 0.4292 0.0832 0.3624 1
] | 6.608 | 0.164 | 0.7436 | 0.1348 |
MP | Cs2KAsCl6 | data_[Cs8K4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0920]
_cell_length_b [11.0920]
_cell_length_c [11.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KAsCl6]
_chemical_formula_sum '[Cs8 K4 As4 Cl24]'
_cell_volume [1364.6827]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2270 1
] | 3.46 | 0.022 | 0.5824 | 0.0285 |
MP | Ba16S16O59 | data_[Ba16S16O59]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9616]
_cell_length_b [11.1384]
_cell_length_c [14.5417]
_cell_angle_alpha [90.0034]
_cell_angle_beta [90.0639]
_cell_angle_gamma [90.0202]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba16S16O59]
_chemical_formula_sum '[Ba16 S16 O59]'
_cell_volume [1451.5254]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.1776 0.8745 0.4269 1
Ba Ba1 1 0.1793 0.3756 0.4292 1
Ba Ba2 1 0.1852 0.3853 0.9242 1
Ba Ba3 1 0.1854 0.8645 0.9241 1
Ba Ba4 1 0.3200 0.6251 0.1690 1
Ba Ba5 1 0.3211 0.1301 0.6736 1
Ba Ba6 1 0.3219 0.1250 0.1701 1
Ba Ba7 1 0.3224 0.6201 0.6811 1
Ba Ba8 1 0.6846 0.8848 0.8204 1
Ba Ba9 1 0.6886 0.3648 0.8248 1
Ba Ba10 1 0.6926 0.3740 0.3293 1
Ba Ba11 1 0.6936 0.8759 0.3309 1
Ba Ba12 1 0.8119 0.1198 0.5752 1
Ba Ba13 1 0.8129 0.6303 0.5738 1
Ba Ba14 1 0.8162 0.6256 0.0816 1
Ba Ba15 1 0.8173 0.1241 0.0738 1
S S16 1 0.0592 0.8750 0.1575 1
S S17 1 0.0594 0.3750 0.1573 1
S S18 1 0.0601 0.3734 0.6568 1
S S19 1 0.0651 0.8766 0.6564 1
S S20 1 0.4346 0.1252 0.9061 1
S S21 1 0.4352 0.6268 0.4052 1
S S22 1 0.4353 0.1232 0.4053 1
S S23 1 0.4519 0.6249 0.9137 1
S S24 1 0.5475 0.8745 0.5860 1
S S25 1 0.5586 0.3765 0.0938 1
S S26 1 0.5586 0.8735 0.0938 1
S S27 1 0.5599 0.3750 0.5939 1
S S28 1 0.9347 0.6251 0.8452 1
S S29 1 0.9517 0.1249 0.8376 1
S S30 1 0.9522 0.1256 0.3360 1
S S31 1 0.9528 0.6244 0.3361 1
O O32 1 0.0797 0.2640 0.5971 1
O O33 1 0.0815 0.4850 0.0983 1
O O34 1 0.0818 0.7650 0.0987 1
O O35 1 0.0838 0.2660 0.0983 1
O O36 1 0.0842 0.9840 0.0987 1
O O37 1 0.0849 0.4829 0.5984 1
O O38 1 0.0855 0.9857 0.5961 1
O O39 1 0.0874 0.6252 0.8071 1
O O40 1 0.0904 0.7675 0.5974 1
O O41 1 0.1726 0.8741 0.2328 1
O O42 1 0.1732 0.3759 0.2322 1
O O43 1 0.1762 0.3691 0.7305 1
O O44 1 0.1813 0.8809 0.7297 1
O O45 1 0.3158 0.6245 0.9786 1
O O46 1 0.3175 0.1256 0.9785 1
O O47 1 0.3190 0.6307 0.4788 1
O O48 1 0.3195 0.1192 0.4792 1
O O49 1 0.4049 0.8758 0.0571 1
O O50 1 0.4051 0.3741 0.0570 1
O O51 1 0.4070 0.3749 0.5559 1
O O52 1 0.4096 0.2323 0.3463 1
O O53 1 0.4102 0.5176 0.3461 1
O O54 1 0.4129 0.0166 0.8460 1
O O55 1 0.4135 0.2341 0.8458 1
O O56 1 0.4144 0.0142 0.3453 1
O O57 1 0.4150 0.7360 0.3451 1
O O58 1 0.4272 0.7345 0.8499 1
O O59 1 0.4277 0.5150 0.8497 1
O O60 1 0.5682 0.9852 0.6500 1
O O61 1 0.5720 0.7658 0.6507 1
O O62 1 0.5775 0.7641 0.1536 1
O O63 1 0.5776 0.4858 0.1537 1
O O64 1 0.5792 0.2654 0.6535 1
O O65 1 0.5812 0.4835 0.6537 1
O O66 1 0.5823 0.9830 0.1525 1
O O67 1 0.5824 0.2671 0.1526 1
O O68 1 0.5871 0.1253 0.9444 1
O O69 1 0.5879 0.6245 0.4428 1
O O70 1 0.5879 0.1256 0.4427 1
O O71 1 0.6740 0.8693 0.0202 1
O O72 1 0.6742 0.3808 0.0204 1
O O73 1 0.6770 0.3742 0.5216 1
O O74 1 0.6847 0.8759 0.5228 1
O O75 1 0.8152 0.1251 0.7730 1
O O76 1 0.8164 0.1247 0.2721 1
O O77 1 0.8174 0.6249 0.7729 1
O O78 1 0.8177 0.6253 0.2714 1
O O79 1 0.9049 0.8751 0.1922 1
O O80 1 0.9052 0.3749 0.1923 1
O O81 1 0.9072 0.3757 0.6937 1
O O82 1 0.9121 0.8743 0.6928 1
O O83 1 0.9139 0.7339 0.9054 1
O O84 1 0.9142 0.5162 0.9055 1
O O85 1 0.9276 0.5159 0.4010 1
O O86 1 0.9283 0.2348 0.9019 1
O O87 1 0.9284 0.0151 0.9016 1
O O88 1 0.9284 0.2342 0.4013 1
O O89 1 0.9306 0.7345 0.4003 1
O O90 1 0.9314 0.0155 0.4005 1
] | 5.019 | 0.026 | 0.6741 | 0.0325 |
MP | RbVOF3 | data_[Rb4V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Pbam]
_cell_length_a [8.7878]
_cell_length_b [11.8260]
_cell_length_c [3.9573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [RbVOF3]
_chemical_formula_sum '[Rb4 V4 O4 F12]'
_cell_volume [411.2545]
_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 0.0088 0.7821 0.5000 1
V V1 4 0.1918 0.5170 0.0000 1
O O2 4 0.1570 0.9352 0.0000 1
F F3 4 0.0308 0.3973 0.0000 1
F F4 4 0.1669 0.5333 0.5000 1
F F5 4 0.2332 0.1688 0.0000 1
] | 2.7 | 0.0 | 0.5234 | 0.0 |
MP | NdH12S2NO12 | data_[Nd4H48S8N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7339]
_cell_length_b [19.2307]
_cell_length_c [8.8443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdH12S2NO12]
_chemical_formula_sum '[Nd4 H48 S8 N4 O48]'
_cell_volume [1135.3956]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1441 0.6230 0.7883 1
H H1 4 0.1274 0.5841 0.4514 1
H H2 4 0.1773 0.0284 0.4339 1
H H3 4 0.1876 0.6370 0.1506 1
H H4 4 0.2382 0.2101 0.4667 1
H H5 4 0.2545 0.0368 0.2738 1
H H6 4 0.2831 0.5656 0.1170 1
H H7 4 0.2855 0.5294 0.5204 1
H H8 4 0.2934 0.1129 0.0637 1
H H9 4 0.3097 0.2337 0.8409 1
H H10 4 0.3503 0.1802 0.3164 1
H H11 4 0.4823 0.2244 0.4661 1
H H12 4 0.4861 0.0874 0.1669 1
S S13 4 0.1210 0.7229 0.4144 1
S S14 4 0.3155 0.0761 0.7373 1
N N15 4 0.3459 0.2200 0.3964 1
O O16 4 0.0493 0.2271 0.6263 1
O O17 4 0.0927 0.6589 0.3207 1
O O18 4 0.1337 0.7049 0.5781 1
O O19 4 0.1651 0.0777 0.5960 1
O O20 4 0.1772 0.5588 0.5463 1
O O21 4 0.2056 0.0020 0.3430 1
O O22 4 0.2098 0.1105 0.8574 1
O O23 4 0.2492 0.6113 0.0708 1
O O24 4 0.3060 0.7383 0.8858 1
O O25 4 0.3559 0.1092 0.1713 1
O O26 4 0.3707 0.0037 0.7808 1
O O27 4 0.4945 0.1176 0.7143 1
] | 5.129 | 0.009 | 0.6795 | 0.014 |
MP | TaBr5 | data_[Ta12Br60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2460]
_cell_length_b [19.5619]
_cell_length_c [6.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaBr5]
_chemical_formula_sum '[Ta12 Br60]'
_cell_volume [2822.3519]
_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
[
Ta Ta0 8 0.1668 0.1082 0.9789 1
Ta Ta1 4 0.0000 0.3918 0.5000 1
Br Br2 8 0.0527 0.3144 0.7313 1
Br Br3 8 0.0720 0.0981 0.7596 1
Br Br4 8 0.0944 0.4022 0.2901 1
Br Br5 8 0.1143 0.1855 0.2056 1
Br Br6 8 0.2194 0.1856 0.7531 1
Br Br7 8 0.2383 0.4022 0.8025 1
Br Br8 4 0.0479 0.5000 0.7082 1
Br Br9 4 0.1192 0.0000 0.1818 1
Br Br10 4 0.2142 0.0000 0.7754 1
] | 2.035 | 0.0 | 0.459 | 0.0 |
MP | Li4CrP6(H4O11)2 | data_[Li4Cr1P6H8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0471]
_cell_length_b [7.5688]
_cell_length_c [8.4721]
_cell_angle_alpha [85.4532]
_cell_angle_beta [77.3514]
_cell_angle_gamma [84.1105]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4CrP6(H4O11)2]
_chemical_formula_sum '[Li4 Cr1 P6 H8 O22]'
_cell_volume [437.8329]
_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 0.0711 0.3497 0.5817 1
Li Li1 2 0.3248 0.4378 0.2332 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
P P3 2 0.2200 0.0216 0.3050 1
P P4 2 0.3394 0.7081 0.4949 1
P P5 2 0.4458 0.2187 0.8316 1
H H6 2 0.0311 0.5874 0.8140 1
H H7 2 0.0312 0.3904 0.8809 1
H H8 2 0.2564 0.7626 0.8118 1
H H9 2 0.2721 0.7319 0.9952 1
O O10 2 0.0212 0.5249 0.1965 1
O O11 2 0.0695 0.9422 0.2366 1
O O12 2 0.1766 0.7740 0.9253 1
O O13 2 0.1959 0.2145 0.3395 1
O O14 2 0.2083 0.5807 0.4515 1
O O15 2 0.2373 0.1940 0.9047 1
O O16 2 0.2421 0.9100 0.4731 1
O O17 2 0.3952 0.6840 0.6554 1
O O18 2 0.4346 0.9771 0.1893 1
O O19 2 0.4477 0.6585 0.0936 1
O O20 2 0.4591 0.2874 0.6417 1
] | 2.829 | 0.062 | 0.5344 | 0.0643 |
MP | Ca5ThF14 | data_[Ca5Th1F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8951]
_cell_length_b [3.9748]
_cell_length_c [19.7807]
_cell_angle_alpha [90.5015]
_cell_angle_beta [90.3199]
_cell_angle_gamma [118.8079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca5ThF14]
_chemical_formula_sum '[Ca5 Th1 F14]'
_cell_volume [268.3245]
_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 0.0352 0.0183 0.9948 1
Ca Ca1 1 0.0388 0.9987 0.5148 1
Ca Ca2 1 0.3869 0.6422 0.8311 1
Ca Ca3 1 0.7075 0.4015 0.1557 1
Ca Ca4 1 0.7140 0.3181 0.6731 1
Th Th5 1 0.3677 0.7015 0.3344 1
F F6 1 0.0110 0.9745 0.4016 1
F F7 1 0.0375 0.0564 0.1176 1
F F8 1 0.0460 0.0715 0.2878 1
F F9 1 0.0474 0.9846 0.6348 1
F F10 1 0.0488 0.9806 0.8712 1
F F11 1 0.3630 0.6617 0.4707 1
F F12 1 0.3680 0.6907 0.0346 1
F F13 1 0.3740 0.7347 0.2041 1
F F14 1 0.3818 0.6517 0.7131 1
F F15 1 0.6835 0.3274 0.3821 1
F F16 1 0.6986 0.3508 0.9572 1
F F17 1 0.7082 0.3324 0.5551 1
F F18 1 0.7173 0.3083 0.7918 1
F F19 1 0.7179 0.4208 0.2680 1
] | 4.837 | 0.133 | 0.6648 | 0.1153 |
MP | AlPO4 | data_[Al24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [14.0867]
_cell_length_b [24.2780]
_cell_length_c [8.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al24 P24 O96]'
_cell_volume [2946.4176]
_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
[
Al Al0 4 0.0946 0.4368 0.9247 1
Al Al1 4 0.1055 0.2307 0.9253 1
Al Al2 4 0.1070 0.7703 0.4274 1
Al Al3 4 0.1106 0.5568 0.4255 1
Al Al4 4 0.2122 0.3341 0.4260 1
Al Al5 4 0.2172 0.6653 0.9276 1
P P6 4 0.0969 0.4360 0.5546 1
P P7 4 0.1034 0.2284 0.5497 1
P P8 4 0.1053 0.7714 0.0492 1
P P9 4 0.1114 0.5582 0.0540 1
P P10 4 0.2136 0.3367 0.0505 1
P P11 4 0.2173 0.6641 0.5494 1
O O12 4 0.0026 0.2107 0.5050 1
O O13 4 0.0077 0.7886 0.9866 1
O O14 4 0.0082 0.4234 0.4556 1
O O15 4 0.0093 0.5796 0.0282 1
O O16 4 0.0706 0.4297 0.7268 1
O O17 4 0.1008 0.7662 0.2261 1
O O18 4 0.1085 0.2401 0.7245 1
O O19 4 0.1269 0.5463 0.2270 1
O O20 4 0.1278 0.5050 0.9609 1
O O21 4 0.1296 0.2813 0.4602 1
O O22 4 0.1326 0.4949 0.5243 1
O O23 4 0.1333 0.7155 0.9785 1
O O24 4 0.1372 0.2932 0.0133 1
O O25 4 0.1404 0.7058 0.5008 1
O O26 4 0.1720 0.1814 0.5080 1
O O27 4 0.1762 0.3954 0.5128 1
O O28 4 0.1775 0.8161 0.0047 1
O O29 4 0.1833 0.6013 0.9994 1
O O30 4 0.1856 0.3924 0.9803 1
O O31 4 0.1865 0.1791 0.9769 1
O O32 4 0.1894 0.6065 0.4930 1
O O33 4 0.1902 0.8201 0.4811 1
O O34 4 0.2231 0.3430 0.2266 1
O O35 4 0.2266 0.6637 0.7264 1
] | 5.728 | 0.017 | 0.7073 | 0.0232 |
MP | Tb6O11 | data_[Tb24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7115]
_cell_length_b [12.0174]
_cell_length_c [12.7762]
_cell_angle_alpha [74.2382]
_cell_angle_beta [81.4634]
_cell_angle_gamma [79.9835]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tb6O11]
_chemical_formula_sum '[Tb24 O44]'
_cell_volume [971.0174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0561 0.9086 0.2770 1
Tb Tb1 2 0.0874 0.7645 0.8031 1
Tb Tb2 2 0.1047 0.5793 0.3464 1
Tb Tb3 2 0.1288 0.3972 0.9111 1
Tb Tb4 2 0.1941 0.2516 0.4661 1
Tb Tb5 2 0.2267 0.0805 0.0060 1
Tb Tb6 2 0.2734 0.9294 0.5211 1
Tb Tb7 2 0.3401 0.5886 0.5955 1
Tb Tb8 2 0.3425 0.7571 0.0403 1
Tb Tb9 2 0.4183 0.4351 0.1413 1
Tb Tb10 2 0.4302 0.2708 0.7000 1
Tb Tb11 2 0.4897 0.0794 0.2384 1
O O12 2 0.0188 0.0935 0.5400 1
O O13 2 0.0289 0.7597 0.9839 1
O O14 2 0.0327 0.5788 0.5334 1
O O15 2 0.0410 0.9229 0.0945 1
O O16 2 0.0875 0.4085 0.1040 1
O O17 2 0.0878 0.7549 0.6233 1
O O18 2 0.1317 0.2473 0.6481 1
O O19 2 0.1796 0.0907 0.1865 1
O O20 2 0.1851 0.5958 0.1607 1
O O21 2 0.1999 0.4328 0.7212 1
O O22 2 0.2025 0.9442 0.7027 1
O O23 2 0.2577 0.5779 0.7892 1
O O24 2 0.2580 0.7446 0.2280 1
O O25 2 0.3512 0.2318 0.8847 1
O O26 2 0.3530 0.3997 0.3334 1
O O27 2 0.3790 0.9010 0.3276 1
O O28 2 0.4039 0.0968 0.4153 1
O O29 2 0.4099 0.7470 0.8476 1
O O30 2 0.4176 0.5778 0.4099 1
O O31 2 0.4306 0.9361 0.9383 1
O O32 2 0.4335 0.4117 0.9666 1
O O33 2 0.4767 0.7540 0.4845 1
] | 0.005 | 0.093 | 0.0061 | 0.0879 |
MP | ReNF6 | data_[Re4N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4576]
_cell_length_b [9.5939]
_cell_length_c [10.2849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReNF6]
_chemical_formula_sum '[Re4 N4 F24]'
_cell_volume [507.1564]
_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
[
Re Re0 4 0.3120 0.1103 0.2149 1
N N1 4 0.0951 0.2249 0.1018 1
F F2 4 0.0560 0.6848 0.9799 1
F F3 4 0.0584 0.5023 0.7496 1
F F4 4 0.3189 0.5195 0.5786 1
F F5 4 0.3385 0.2144 0.3744 1
F F6 4 0.3886 0.6973 0.2989 1
F F7 4 0.4417 0.0097 0.6592 1
] | 2.33 | 0.226 | 0.4894 | 0.1705 |
MP | MoSe2Cl4O | data_[Mo16Se32Cl64O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.2109]
_cell_length_b [7.9739]
_cell_length_c [28.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoSe2Cl4O]
_chemical_formula_sum '[Mo16 Se32 Cl64 O16]'
_cell_volume [3572.2379]
_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
[
Mo Mo0 4 0.0837 0.1175 0.0624 1
Mo Mo1 4 0.1843 0.7103 0.2599 1
Mo Mo2 4 0.3253 0.2175 0.7220 1
Mo Mo3 4 0.3936 0.5889 0.9456 1
Se Se4 4 0.0379 0.0132 0.3514 1
Se Se5 4 0.0964 0.2343 0.8325 1
Se Se6 4 0.1314 0.0095 0.4268 1
Se Se7 4 0.1861 0.2322 0.9090 1
Se Se8 4 0.3122 0.6974 0.5990 1
Se Se9 4 0.3726 0.0561 0.0837 1
Se Se10 4 0.4377 0.7246 0.1519 1
Se Se11 4 0.4993 0.5224 0.6364 1
Cl Cl12 4 0.0266 0.6574 0.5393 1
Cl Cl13 4 0.0363 0.6418 0.2563 1
Cl Cl14 4 0.0477 0.6763 0.4125 1
Cl Cl15 4 0.0959 0.0958 0.5475 1
Cl Cl16 4 0.1484 0.7329 0.1750 1
Cl Cl17 4 0.1813 0.1612 0.7288 1
Cl Cl18 4 0.1924 0.0541 0.0178 1
Cl Cl19 4 0.2135 0.5761 0.3390 1
Cl Cl20 4 0.2966 0.0750 0.6448 1
Cl Cl21 4 0.3103 0.5165 0.0035 1
Cl Cl22 4 0.3271 0.6510 0.2560 1
Cl Cl23 4 0.3609 0.2406 0.3089 1
Cl Cl24 4 0.3712 0.6246 0.4569 1
Cl Cl25 4 0.4689 0.1469 0.7284 1
Cl Cl26 4 0.4695 0.1718 0.4673 1
Cl Cl27 4 0.4958 0.1608 0.5970 1
O O28 4 0.1462 0.0874 0.1179 1
O O29 4 0.1887 0.5858 0.7773 1
O O30 4 0.3189 0.5374 0.8959 1
O O31 4 0.3199 0.0823 0.2025 1
] | 1.018 | 0.064 | 0.3181 | 0.0659 |
MP | V3Pb5O12F | data_[V6Pb10O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
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 [10.3799]
_cell_length_b [10.3799]
_cell_length_c [7.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [V3Pb5O12F]
_chemical_formula_sum '[V6 Pb10 O24 F2]'
_cell_volume [682.7288]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 6 0.0260 0.6162 0.7500 1
Pb Pb1 6 0.0186 0.2435 0.7500 1
Pb Pb2 4 0.3333 0.6667 0.0071 1
O O3 12 0.0895 0.7349 0.5615 1
O O4 6 0.1159 0.5103 0.7500 1
O O5 6 0.1669 0.4971 0.2500 1
F F6 2 0.0000 0.0000 0.0000 1
] | 2.792 | 0.012 | 0.5313 | 0.0176 |
MP | Ho4Al2O9 | data_[Ho16Al8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4320]
_cell_length_b [10.5509]
_cell_length_c [11.1604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho4Al2O9]
_chemical_formula_sum '[Ho16 Al8 O36]'
_cell_volume [828.7476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0231 0.6055 0.2847 1
Ho Ho1 4 0.1632 0.1239 0.5663 1
Ho Ho2 4 0.3365 0.6218 0.9134 1
Ho Ho3 4 0.4769 0.0917 0.1934 1
Al Al4 4 0.1549 0.6839 0.6148 1
Al Al5 4 0.2829 0.1863 0.8713 1
O O6 4 0.0663 0.5085 0.8948 1
O O7 4 0.0673 0.2456 0.8854 1
O O8 4 0.1391 0.7297 0.4602 1
O O9 4 0.1996 0.5257 0.6676 1
O O10 4 0.2673 0.2304 0.2299 1
O O11 4 0.2842 0.0245 0.8377 1
O O12 4 0.2883 0.7288 0.2486 1
O O13 4 0.4232 0.5054 0.1065 1
O O14 4 0.4293 0.2343 0.0212 1
] | 3.966 | 0.019 | 0.6157 | 0.0254 |
MP | Li5Mn3O5F3 | data_[Li5Mn3O5F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8010]
_cell_length_b [5.9333]
_cell_length_c [6.0987]
_cell_angle_alpha [118.0632]
_cell_angle_beta [117.8403]
_cell_angle_gamma [90.9331]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn3O5F3]
_chemical_formula_sum '[Li5 Mn3 O5 F3]'
_cell_volume [156.1196]
_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 0.3811 0.6134 0.7426 1
Li Li1 1 0.3937 0.1431 0.2809 1
Li Li2 1 0.8616 0.6115 0.7385 1
Li Li3 1 0.8642 0.1326 0.7430 1
Li Li4 1 0.8741 0.1246 0.2475 1
Mn Mn5 1 0.3758 0.6251 0.2503 1
Mn Mn6 1 0.3775 0.1284 0.7441 1
Mn Mn7 1 0.8582 0.6083 0.2151 1
O O8 1 0.1244 0.4058 0.2511 1
O O9 1 0.1401 0.8587 0.2708 1
O O10 1 0.6102 0.3913 0.2345 1
O O11 1 0.6239 0.3746 0.7456 1
O O12 1 0.6298 0.8477 0.2552 1
F F13 1 0.0973 0.3717 0.7185 1
F F14 1 0.1362 0.8848 0.7801 1
F F15 1 0.6519 0.8784 0.7823 1
] | 0.691 | 0.095 | 0.2522 | 0.0893 |
MP | CsGaO2 | data_[Cs16Ga16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8720]
_cell_length_b [11.7714]
_cell_length_c [16.8602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsGaO2]
_chemical_formula_sum '[Cs16 Ga16 O32]'
_cell_volume [1165.4100]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2001 0.7371 0.6861 1
Cs Cs1 8 0.2465 0.5129 0.0632 1
Ga Ga2 8 0.2189 0.7402 0.9367 1
Ga Ga3 8 0.2416 0.5092 0.3119 1
O O4 8 0.0381 0.0107 0.7270 1
O O5 8 0.0608 0.2170 0.5115 1
O O6 8 0.1890 0.6551 0.3537 1
O O7 8 0.1939 0.0996 0.8921 1
] | 2.983 | 0.0 | 0.5469 | 0.0 |
MP | Sc2GaPd | data_[Sc4Ga2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0758]
_cell_length_b [11.4314]
_cell_length_c [15.4412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2GaPd]
_chemical_formula_sum '[Sc4 Ga2 Pd2]'
_cell_volume [1778.5232]
_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
[
Sc Sc0 4 0.2377 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.214 | 2.565 | 0.1137 | 0.7378 |
MP | Li6B4O9 | data_[Li24B16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3938]
_cell_length_b [23.6505]
_cell_length_c [9.7332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6B4O9]
_chemical_formula_sum '[Li24 B16 O36]'
_cell_volume [743.4172]
_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 0.1193 0.7063 0.3027 1
Li Li1 4 0.1397 0.0575 0.4587 1
Li Li2 4 0.2487 0.5418 0.4896 1
Li Li3 4 0.3170 0.2042 0.6491 1
Li Li4 4 0.3423 0.6434 0.0212 1
Li Li5 4 0.3701 0.1186 0.1788 1
B B6 4 0.3704 0.6480 0.5648 1
B B7 4 0.3781 0.0865 0.7033 1
B B8 4 0.4100 0.7433 0.0829 1
B B9 4 0.4953 0.5228 0.2377 1
O O10 4 0.2128 0.6401 0.4220 1
O O11 4 0.2573 0.1241 0.5948 1
O O12 4 0.2590 0.7317 0.9395 1
O O13 4 0.3294 0.0289 0.6638 1
O O14 4 0.3413 0.0262 0.1173 1
O O15 4 0.4476 0.5984 0.6504 1
O O16 4 0.4548 0.5682 0.1457 1
O O17 4 0.4685 0.6994 0.6377 1
O O18 4 0.4806 0.2024 0.3122 1
] | 4.896 | 0.007 | 0.6679 | 0.0115 |
MP | Cr4Cu3(PO4)6 | data_[Cr4Cu3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3101]
_cell_length_b [7.9500]
_cell_length_c [9.4499]
_cell_angle_alpha [107.0419]
_cell_angle_beta [107.3791]
_cell_angle_gamma [100.2171]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr4Cu3(PO4)6]
_chemical_formula_sum '[Cr4 Cu3 P6 O24]'
_cell_volume [413.9128]
_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
[
Cr Cr0 2 0.0475 0.7106 0.5217 1
Cr Cr1 2 0.3793 0.4573 0.1084 1
Cu Cu2 2 0.2954 0.8239 0.3102 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
P P4 2 0.0975 0.6059 0.8374 1
P P5 2 0.2232 0.1461 0.7622 1
P P6 2 0.3982 0.2359 0.3677 1
O O7 2 0.0082 0.1865 0.6540 1
O O8 2 0.0786 0.5534 0.6589 1
O O9 2 0.1141 0.5214 0.1568 1
O O10 2 0.1276 0.8072 0.9186 1
O O11 2 0.2047 0.9447 0.6988 1
O O12 2 0.2225 0.2040 0.9350 1
O O13 2 0.2519 0.2943 0.4646 1
O O14 2 0.2872 0.0323 0.2456 1
O O15 2 0.3170 0.5507 0.9229 1
O O16 2 0.3612 0.7407 0.5027 1
O O17 2 0.4422 0.3551 0.2734 1
O O18 2 0.4519 0.2611 0.7595 1
] | 0.297 | 0.016 | 0.1437 | 0.0221 |
MP | TiSnO4 | data_[Ti6Sn6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1899]
_cell_length_b [6.6945]
_cell_length_c [7.4459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiSnO4]
_chemical_formula_sum '[Ti6 Sn6 O24]'
_cell_volume [423.0542]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1550 0.5000 0.1807 1
Ti Ti1 2 0.1760 0.5000 0.6857 1
Ti Ti2 2 0.4948 0.5000 0.9997 1
Sn Sn3 2 0.3322 0.0000 0.3289 1
Sn Sn4 2 0.3369 0.0000 0.8338 1
Sn Sn5 2 0.4986 0.5000 0.4982 1
O O6 4 0.0070 0.3023 0.0116 1
O O7 4 0.1700 0.2035 0.6610 1
O O8 4 0.3248 0.3086 0.3227 1
O O9 2 0.0714 0.5000 0.3719 1
O O10 2 0.0937 0.0000 0.2847 1
O O11 2 0.2203 0.0000 0.0258 1
O O12 2 0.2709 0.5000 0.9559 1
O O13 2 0.3994 0.5000 0.7111 1
O O14 2 0.4472 0.0000 0.6330 1
] | 1.925 | 0.048 | 0.4467 | 0.0526 |
MP | Sr2TmNbO6 | data_[Sr4Tm2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tm 1.2500 1.7500 1.0950
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [5.9395]
_cell_length_b [8.3554]
_cell_length_c [5.9063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Sr2TmNbO6]
_chemical_formula_sum '[Sr4 Tm2 Nb2 O12]'
_cell_volume [293.1094]
_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 0.0192 0.2516 0.5042 1
Tm Tm1 2 0.0000 0.5000 0.0037 1
Nb Nb2 2 0.0000 0.0000 0.0032 1
O O3 4 0.0134 0.7603 0.9819 1
O O4 4 0.2306 0.9960 0.2523 1
O O5 4 0.2497 0.5087 0.2742 1
] | 2.857 | 0.035 | 0.5367 | 0.0411 |
MP | CsAsO3 | data_[Cs4As4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.9370]
_cell_length_b [12.5946]
_cell_length_c [5.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CsAsO3]
_chemical_formula_sum '[Cs4 As4 O12]'
_cell_volume [408.3287]
_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 0.0848 0.6016 0.7500 1
As As1 4 0.4395 0.1683 0.2500 1
O O2 4 0.1581 0.1611 0.2500 1
O O3 4 0.3941 0.5617 0.2500 1
O O4 4 0.4527 0.7500 0.0000 1
] | 2.87 | 0.0 | 0.5378 | 0.0 |
MP | AgW3Br7 | data_[Ag4W12Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9873]
_cell_length_b [16.0826]
_cell_length_c [10.2413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgW3Br7]
_chemical_formula_sum '[Ag4 W12 Br28]'
_cell_volume [1419.6856]
_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 0.0815 0.7125 0.1675 1
W W1 4 0.3542 0.5596 0.8295 1
W W2 4 0.3680 0.0928 0.4349 1
W W3 4 0.4067 0.5379 0.1085 1
Br Br4 4 0.1289 0.5046 0.8726 1
Br Br5 4 0.1471 0.6415 0.5861 1
Br Br6 4 0.1895 0.2273 0.3457 1
Br Br7 4 0.2778 0.5871 0.2678 1
Br Br8 4 0.3153 0.0710 0.1560 1
Br Br9 4 0.3920 0.6902 0.0039 1
Br Br10 4 0.4209 0.1142 0.7145 1
] | 2.689 | 0.0 | 0.5225 | 0.0 |
MP | Na3Y(CO3)3 | data_[Na12Y4C12O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.9805]
_cell_length_b [11.0322]
_cell_length_c [7.1334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Na3Y(CO3)3]
_chemical_formula_sum '[Na12 Y4 C12 O36]'
_cell_volume [785.4358]
_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 0.0000 0.0000 0.0687 1
Na Na1 4 0.2500 0.0184 0.3865 1
Na Na2 4 0.2500 0.2957 0.5012 1
Y Y3 4 0.2500 0.2274 0.9988 1
C C4 8 0.0012 0.2934 0.8264 1
C C5 4 0.2500 0.0120 0.7736 1
O O6 8 0.0122 0.1919 0.9143 1
O O7 8 0.1098 0.3578 0.8033 1
O O8 8 0.1134 0.1675 0.2663 1
O O9 4 0.2500 0.0110 0.9587 1
O O10 4 0.2500 0.1172 0.6930 1
O O11 4 0.2500 0.4121 0.1797 1
] | 5.019 | 0.0 | 0.6741 | 0.0 |
MP | Na2SrLa2Ti5O15 | data_[Na8Sr4La8Ti20O60]
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
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [39.4655]
_cell_length_b [5.5306]
_cell_length_c [5.5238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2SrLa2Ti5O15]
_chemical_formula_sum '[Na8 Sr4 La8 Ti20 O60]'
_cell_volume [1194.3311]
_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 0.0998 0.8486 0.5987 1
Na Na1 4 0.2000 0.3526 0.1985 1
Sr Sr2 2 0.0000 0.3501 0.0000 1
Sr Sr3 2 0.0000 0.8517 0.5000 1
La La4 4 0.1008 0.3487 0.0965 1
La La5 4 0.2005 0.8538 0.6921 1
Ti Ti6 4 0.0505 0.8499 0.0495 1
Ti Ti7 4 0.0512 0.3483 0.5480 1
Ti Ti8 4 0.1497 0.3525 0.6467 1
Ti Ti9 4 0.1511 0.8527 0.1454 1
Ti Ti10 4 0.2493 0.8548 0.2538 1
O O11 4 0.0469 0.0836 0.7857 1
O O12 4 0.0481 0.1212 0.2793 1
O O13 4 0.0546 0.6116 0.3184 1
O O14 4 0.0548 0.5750 0.8317 1
O O15 4 0.1003 0.3063 0.6065 1
O O16 4 0.1010 0.8985 0.1016 1
O O17 4 0.1451 0.5681 0.3696 1
O O18 4 0.1467 0.6202 0.8768 1
O O19 4 0.1548 0.1215 0.9287 1
O O20 4 0.1550 0.0714 0.4339 1
O O21 4 0.2001 0.8053 0.2059 1
O O22 4 0.2004 0.4024 0.7020 1
O O23 4 0.2443 0.0686 0.9628 1
O O24 4 0.2455 0.1219 0.4694 1
O O25 2 0.0000 0.3854 0.5000 1
O O26 2 0.0000 0.8179 0.0000 1
] | 2.016 | 0.017 | 0.4569 | 0.0232 |
MP | Li2CoH12(SO7)2 | data_[Li4Co2H24S4O28]
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
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 [P2_1/c]
_cell_length_a [5.7325]
_cell_length_b [12.1264]
_cell_length_c [8.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CoH12(SO7)2]
_chemical_formula_sum '[Li4 Co2 H24 S4 O28]'
_cell_volume [589.3581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3500 0.6177 0.1716 1
Co Co1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0422 0.6948 0.3556 1
H H3 4 0.0756 0.1123 0.2764 1
H H4 4 0.0885 0.6285 0.7589 1
H H5 4 0.3305 0.5872 0.7181 1
H H6 4 0.3487 0.0682 0.8876 1
H H7 4 0.3497 0.1510 0.0369 1
S S8 4 0.2850 0.1395 0.5774 1
O O9 4 0.0285 0.1634 0.5745 1
O O10 4 0.0676 0.6222 0.3079 1
O O11 4 0.1699 0.6117 0.6688 1
O O12 4 0.3084 0.0749 0.9946 1
O O13 4 0.3218 0.1047 0.4175 1
O O14 4 0.3639 0.0482 0.6932 1
O O15 4 0.4333 0.2382 0.6294 1
] | 3.329 | 0.068 | 0.5731 | 0.069 |
MP | Ga4SiO8 | data_[Ga8Si2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4495]
_cell_length_b [2.9825]
_cell_length_c [9.4082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga4SiO8]
_chemical_formula_sum '[Ga8 Si2 O16]'
_cell_volume [282.2178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0387 0.5000 0.7217 1
Ga Ga1 4 0.2448 0.0000 0.6443 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0551 0.5000 0.9316 1
O O4 4 0.1145 0.0000 0.7013 1
O O5 4 0.1462 0.5000 0.4631 1
O O6 4 0.1519 0.0000 0.2059 1
] | 2.426 | 0.069 | 0.4986 | 0.0698 |
MP | K5Na3TaNb7O24 | data_[K10Na6Ta2Nb14O48]
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
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.4236]
_cell_length_b [11.4232]
_cell_length_c [8.0765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K5Na3TaNb7O24]
_chemical_formula_sum '[K10 Na6 Ta2 Nb14 O48]'
_cell_volume [1053.9285]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.5000 0.2500 0.2501 1
K K1 2 0.2500 0.5000 0.2501 1
K K2 2 0.2500 0.0000 0.7500 1
K K3 2 0.2500 0.0000 0.2501 1
Na Na4 4 0.5000 0.2500 0.7500 1
Na Na5 2 0.2500 0.5000 0.7500 1
Ta Ta6 2 0.4996 0.5000 0.9989 1
Nb Nb7 4 0.2500 0.2503 0.9989 1
Nb Nb8 4 0.2500 0.2504 0.5011 1
Nb Nb9 2 0.0004 0.5000 0.5011 1
Nb Nb10 2 0.0004 0.5000 0.9989 1
Nb Nb11 2 0.4996 0.5000 0.5010 1
O O12 4 0.1240 0.1249 0.9988 1
O O13 4 0.1245 0.1254 0.5012 1
O O14 4 0.1251 0.3751 0.5020 1
O O15 4 0.1251 0.3750 0.9980 1
O O16 4 0.2500 0.2509 0.7501 1
O O17 4 0.2500 0.2501 0.2499 1
O O18 4 0.3750 0.3751 0.5020 1
O O19 4 0.3754 0.1255 0.9988 1
O O20 4 0.3754 0.3756 0.9980 1
O O21 4 0.3755 0.1255 0.5012 1
O O22 2 0.0001 0.5000 0.2500 1
O O23 2 0.0009 0.5000 0.7500 1
O O24 2 0.4991 0.5000 0.7510 1
O O25 2 0.4999 0.5000 0.2489 1
] | 1.474 | 0.024 | 0.39 | 0.0305 |
MP | SrLa3Mn3CrO12 | data_[Sr3La9Mn9Cr3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6017]
_cell_length_b [5.6017]
_cell_length_c [26.9555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrLa3Mn3CrO12]
_chemical_formula_sum '[Sr3 La9 Mn9 Cr3 O36]'
_cell_volume [732.5158]
_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 3 0.0000 0.0000 0.6248 1
La La1 3 0.0000 0.0000 0.1257 1
La La2 3 0.0000 0.0000 0.3734 1
La La3 3 0.0000 0.0000 0.8766 1
Mn Mn4 3 0.0000 0.0000 0.2502 1
Mn Mn5 3 0.0000 0.0000 0.7503 1
Mn Mn6 3 0.0000 0.0000 0.9998 1
Cr Cr7 3 0.0000 0.0000 0.5002 1
O O8 9 0.0043 0.5644 0.3774 1
O O9 9 0.0087 0.5732 0.8731 1
O O10 9 0.1005 0.3357 0.4581 1
O O11 9 0.1232 0.3424 0.9576 1
] | 0.342 | 0.141 | 0.1586 | 0.1204 |
MP | Zn2GaP3H8(NO6)2 | data_[Zn8Ga4P12H32N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.7566]
_cell_length_b [11.7923]
_cell_length_c [11.8129]
_cell_angle_alpha [109.3884]
_cell_angle_beta [109.5563]
_cell_angle_gamma [109.3279]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn2GaP3H8(NO6)2]
_chemical_formula_sum '[Zn8 Ga4 P12 H32 N8 O48]'
_cell_volume [1262.8987]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0300 0.5687 0.3001 1
Zn Zn1 1 0.0454 0.9720 0.7722 1
Zn Zn2 1 0.0745 0.2987 0.5251 1
Zn Zn3 1 0.2300 0.2024 0.2708 1
Zn Zn4 1 0.4274 0.9606 0.2293 1
Zn Zn5 1 0.4646 0.7669 0.5391 1
Zn Zn6 1 0.6995 0.2728 0.7292 1
Zn Zn7 1 0.7736 0.7271 0.2029 1
Ga Ga8 1 0.2667 0.5459 0.9677 1
Ga Ga9 1 0.4605 0.2274 0.9290 1
Ga Ga10 1 0.7224 0.9222 0.9574 1
Ga Ga11 1 0.8003 0.5346 0.5776 1
P P12 1 0.1995 0.2411 0.7795 1
P P13 1 0.2280 0.4608 0.4242 1
P P14 1 0.2696 0.6963 0.2286 1
P P15 1 0.3055 0.0747 0.0341 1
P P16 1 0.5366 0.7969 0.0744 1
P P17 1 0.5417 0.2715 0.4669 1
P P18 1 0.5725 0.0328 0.8017 1
P P19 1 0.7397 0.7783 0.7038 1
P P20 1 0.7646 0.4590 0.0389 1
P P21 1 0.9203 0.7250 0.4624 1
P P22 1 0.9581 0.0374 0.2627 1
P P23 1 0.9630 0.4251 0.7221 1
H H24 1 0.0006 0.8345 0.0016 1
H H25 1 0.0359 0.2328 0.9360 1
H H26 1 0.0685 0.3000 0.1047 1
H H27 1 0.1016 0.7681 0.0616 1
H H28 1 0.1655 0.6649 0.6636 1
H H29 1 0.1656 0.8978 0.4585 1
H H30 1 0.2053 0.0394 0.4376 1
H H31 1 0.2298 0.8319 0.7901 1
H H32 1 0.2678 0.0587 0.5985 1
H H33 1 0.2885 0.7300 0.8298 1
H H34 1 0.3317 0.7908 0.7310 1
H H35 1 0.3318 0.9988 0.4976 1
H H36 1 0.3964 0.4580 0.6645 1
H H37 1 0.4330 0.5338 0.2307 1
H H38 1 0.4666 0.4001 0.1984 1
H H39 1 0.4960 0.4986 0.3571 1
H H40 1 0.4992 0.4993 0.8326 1
H H41 1 0.5401 0.4393 0.7070 1
H H42 1 0.5576 0.5991 0.7677 1
H H43 1 0.6022 0.5674 0.3003 1
H H44 1 0.6412 0.1430 0.1446 1
H H45 1 0.6972 0.9660 0.3988 1
H H46 1 0.7045 0.2704 0.3042 1
H H47 1 0.7312 0.9329 0.5337 1
H H48 1 0.7690 0.3035 0.2018 1
H H49 1 0.7982 0.1006 0.5663 1
H H50 1 0.8047 0.2020 0.2691 1
H H51 1 0.8579 0.9990 0.4993 1
H H52 1 0.9012 0.1987 0.9689 1
H H53 1 0.9389 0.7082 0.0417 1
H H54 1 0.9588 0.6695 0.9013 1
H H55 1 0.9994 0.3588 0.0026 1
N N56 1 0.0014 0.2720 0.0026 1
N N57 1 0.2442 0.9987 0.4980 1
N N58 1 0.2516 0.7524 0.7517 1
N N59 1 0.4981 0.4987 0.7450 1
N N60 1 0.4998 0.5003 0.2716 1
N N61 1 0.7302 0.2299 0.2301 1
N N62 1 0.7706 0.9998 0.4996 1
N N63 1 0.9999 0.7470 0.0018 1
O O64 1 0.0145 0.4176 0.6186 1
O O65 1 0.0285 0.7340 0.4134 1
O O66 1 0.0809 0.4896 0.8736 1
O O67 1 0.1077 0.1710 0.8309 1
O O68 1 0.1121 0.2063 0.6318 1
O O69 1 0.1150 0.0841 0.3186 1
O O70 1 0.1233 0.5133 0.4215 1
O O71 1 0.1251 0.5996 0.1968 1
O O72 1 0.1720 0.3416 0.2757 1
O O73 1 0.2104 0.0910 0.0929 1
O O74 1 0.2134 0.9696 0.8753 1
O O75 1 0.2433 0.4067 0.5301 1
O O76 1 0.2580 0.7902 0.1632 1
O O77 1 0.2936 0.4004 0.8873 1
O O78 1 0.3060 0.1870 0.7756 1
O O79 1 0.3193 0.5987 0.1520 1
O O80 1 0.3743 0.7007 0.9658 1
O O81 1 0.3759 0.5723 0.4750 1
O O82 1 0.3825 0.7912 0.3821 1
O O83 1 0.4033 0.2227 0.0568 1
O O84 1 0.4040 0.0275 0.0984 1
O O85 1 0.4289 0.3026 0.3999 1
O O86 1 0.4658 0.8758 0.7094 1
O O87 1 0.5015 0.1180 0.4088 1
O O88 1 0.5195 0.0992 0.8951 1
O O89 1 0.5637 0.8968 0.2162 1
O O90 1 0.5895 0.8833 0.0092 1
O O91 1 0.5915 0.0940 0.7097 1
O O92 1 0.5929 0.3358 0.6251 1
O O93 1 0.5938 0.6987 0.0802 1
O O94 1 0.6031 0.3962 0.9860 1
O O95 1 0.6665 0.8213 0.6045 1
O O96 1 0.6689 0.3494 0.4478 1
O O97 1 0.6741 0.7672 0.8003 1
O O98 1 0.7079 0.6277 0.6182 1
O O99 1 0.7163 0.0554 0.9058 1
O O100 1 0.7731 0.6696 0.3420 1
O O101 1 0.7969 0.3967 0.9260 1
O O102 1 0.8217 0.6153 0.0854 1
O O103 1 0.8297 0.4337 0.1599 1
O O104 1 0.8480 0.2829 0.6806 1
O O105 1 0.8932 0.9856 0.1019 1
O O106 1 0.8954 0.8826 0.8024 1
O O107 1 0.8958 0.9240 0.2948 1
O O108 1 0.9090 0.5332 0.7336 1
O O109 1 0.9091 0.6178 0.5163 1
O O110 1 0.9330 0.1582 0.3295 1
O O111 1 0.9719 0.8711 0.5750 1
] | 3.995 | 0.0 | 0.6174 | 0.0 |
MP | LiVF3 | data_[Li8V8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.0054]
_cell_length_b [8.8287]
_cell_length_c [10.6757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [LiVF3]
_chemical_formula_sum '[Li8 V8 F24]'
_cell_volume [471.7683]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0037 0.2143 0.3990 1
V V1 8 0.0069 0.0863 0.1364 1
F F2 8 0.1976 0.0952 0.9575 1
F F3 8 0.2235 0.5853 0.1970 1
F F4 4 0.2500 0.2500 0.2280 1
F F5 4 0.2500 0.7500 0.4549 1
] | 2.093 | 0.021 | 0.4652 | 0.0275 |
MP | Tb(AlCl4)3 | data_[Tb3Al9Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P3_112]
_cell_length_a [10.8403]
_cell_length_b [10.8403]
_cell_length_c [16.0438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [151]
_chemical_formula_structural [Tb(AlCl4)3]
_chemical_formula_sum '[Tb3 Al9 Cl36]'
_cell_volume [1632.7611]
_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
[
Tb Tb0 3 0.1713 0.3426 0.6667 1
Al Al1 6 0.3016 0.0967 0.7299 1
Al Al2 3 0.2029 0.6015 0.5000 1
Cl Cl3 6 0.0037 0.1744 0.5385 1
Cl Cl4 6 0.0757 0.5334 0.6126 1
Cl Cl5 6 0.1245 0.3033 0.0426 1
Cl Cl6 6 0.1709 0.4984 0.8155 1
Cl Cl7 6 0.3212 0.1076 0.3884 1
Cl Cl8 6 0.4997 0.1750 0.7889 1
] | 3.917 | 0.002 | 0.6126 | 0.0042 |
MP | LiFeP4O13 | data_[Li4Fe4P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8797]
_cell_length_b [10.2711]
_cell_length_c [13.7565]
_cell_angle_alpha [79.4472]
_cell_angle_beta [84.4244]
_cell_angle_gamma [66.7046]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeP4O13]
_chemical_formula_sum '[Li4 Fe4 P16 O52]'
_cell_volume [1132.4495]
_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 1 0.1791 0.1977 0.9922 1
Li Li1 1 0.5098 0.0305 0.5013 1
Li Li2 1 0.6409 0.6955 0.0041 1
Li Li3 1 0.8603 0.8061 0.9974 1
Fe Fe4 1 0.1851 0.7612 0.7434 1
Fe Fe5 1 0.3089 0.7445 0.2614 1
Fe Fe6 1 0.6879 0.2557 0.7502 1
Fe Fe7 1 0.8142 0.2450 0.2505 1
P P8 1 0.0532 0.0555 0.8463 1
P P9 1 0.1021 0.4739 0.8181 1
P P10 1 0.1679 0.0415 0.3606 1
P P11 1 0.1846 0.4829 0.2948 1
P P12 1 0.3243 0.0119 0.7033 1
P P13 1 0.3333 0.4625 0.6444 1
P P14 1 0.3917 0.0284 0.1830 1
P P15 1 0.4542 0.4512 0.1498 1
P P16 1 0.5443 0.5532 0.8453 1
P P17 1 0.6125 0.9631 0.8228 1
P P18 1 0.6663 0.5380 0.3575 1
P P19 1 0.6774 0.9931 0.3003 1
P P20 1 0.8072 0.5215 0.6971 1
P P21 1 0.8303 0.9645 0.6443 1
P P22 1 0.8874 0.5386 0.1802 1
P P23 1 0.9515 0.9454 0.1587 1
O O24 1 0.0051 0.8543 0.6446 1
O O25 1 0.0568 0.5453 0.2049 1
O O26 1 0.0631 0.9066 0.8347 1
O O27 1 0.0802 0.6287 0.8147 1
O O28 1 0.1233 0.0607 0.9410 1
O O29 1 0.1263 0.8304 0.1684 1
O O30 1 0.1387 0.3855 0.3756 1
O O31 1 0.1433 0.3750 0.9135 1
O O32 1 0.1555 0.1090 0.7530 1
O O33 1 0.1880 0.8888 0.3512 1
O O34 1 0.2038 0.6107 0.3250 1
O O35 1 0.2302 0.4048 0.7328 1
O O36 1 0.2449 0.0339 0.4572 1
O O37 1 0.2690 0.0977 0.2698 1
O O38 1 0.2690 0.4648 0.5443 1
O O39 1 0.3031 0.8818 0.6790 1
O O40 1 0.3132 0.6131 0.6567 1
O O41 1 0.3380 0.1209 0.0866 1
O O42 1 0.3524 0.3932 0.2397 1
O O43 1 0.3668 0.6627 0.8416 1
O O44 1 0.3679 0.4740 0.0530 1
O O45 1 0.3847 0.0970 0.6218 1
O O46 1 0.4187 0.8706 0.1919 1
O O47 1 0.4416 0.6006 0.1642 1
O O48 1 0.4447 0.9544 0.7979 1
O O49 1 0.4913 0.6480 0.3553 1
O O50 1 0.5080 0.3500 0.6498 1
O O51 1 0.5600 0.0377 0.2069 1
O O52 1 0.5612 0.4031 0.8337 1
O O53 1 0.5900 0.1175 0.8205 1
O O54 1 0.6166 0.5605 0.9386 1
O O55 1 0.6179 0.9160 0.3878 1
O O56 1 0.6271 0.3386 0.1525 1
O O57 1 0.6385 0.6123 0.7506 1
O O58 1 0.6697 0.8598 0.9172 1
O O59 1 0.6850 0.3893 0.3407 1
O O60 1 0.6930 0.1288 0.3188 1
O O61 1 0.7368 0.8984 0.7349 1
O O62 1 0.7409 0.9927 0.5487 1
O O63 1 0.7438 0.5146 0.4574 1
O O64 1 0.7656 0.6022 0.2696 1
O O65 1 0.7956 0.3857 0.6764 1
O O66 1 0.8167 0.1123 0.6619 1
O O67 1 0.8290 0.6429 0.0866 1
O O68 1 0.8482 0.8943 0.2532 1
O O69 1 0.8520 0.6149 0.6127 1
O O70 1 0.8783 0.1702 0.8399 1
O O71 1 0.8849 0.9386 0.0639 1
O O72 1 0.9109 0.3845 0.1813 1
O O73 1 0.9326 0.4746 0.7861 1
O O74 1 0.9406 0.0951 0.1683 1
O O75 1 0.9920 0.1502 0.3527 1
] | 0.006 | 0.111 | 0.007 | 0.1005 |
MP | K2RbScCl6 | data_[K8Rb4Sc4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1623]
_cell_length_b [11.1623]
_cell_length_c [11.1623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbScCl6]
_chemical_formula_sum '[K8 Rb4 Sc4 Cl24]'
_cell_volume [1390.7959]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2234 1
] | 4.07 | 0.071 | 0.622 | 0.0714 |
MP | LiVP2(HO4)2 | data_[Li12V12P24H24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9621]
_cell_length_b [8.0556]
_cell_length_c [18.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVP2(HO4)2]
_chemical_formula_sum '[Li12 V12 P24 H24 O96]'
_cell_volume [2019.4134]
_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
[
Li Li0 8 0.0533 0.2488 0.4158 1
Li Li1 4 0.0000 0.2554 0.2500 1
V V2 8 0.1619 0.2487 0.7397 1
V V3 4 0.2500 0.2500 0.0000 1
P P4 8 0.0514 0.3667 0.8615 1
P P5 8 0.1600 0.0811 0.1395 1
P P6 8 0.2188 0.0339 0.3619 1
H H7 8 0.0208 0.0469 0.6409 1
H H8 8 0.0834 0.4843 0.1400 1
H H9 8 0.2130 0.3076 0.3616 1
O O10 8 0.0059 0.4589 0.1305 1
O O11 8 0.0249 0.2346 0.6671 1
O O12 8 0.0405 0.0727 0.1323 1
O O13 8 0.1122 0.4157 0.8036 1
O O14 8 0.1141 0.3248 0.9381 1
O O15 8 0.1384 0.0593 0.8045 1
O O16 8 0.1677 0.2139 0.3704 1
O O17 8 0.1737 0.1182 0.0631 1
O O18 8 0.1880 0.4290 0.6663 1
O O19 8 0.1950 0.2192 0.1975 1
O O20 8 0.2022 0.0886 0.6663 1
O O21 8 0.2455 0.0400 0.9387 1
] | 2.19 | 0.057 | 0.4754 | 0.0602 |
MP | K3Ba3Li2Al4B6O20F | data_[K6Ba6Li4Al8B12O40F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [8.8677]
_cell_length_b [8.8677]
_cell_length_c [16.6898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [K3Ba3Li2Al4B6O20F]
_chemical_formula_sum '[K6 Ba6 Li4 Al8 B12 O40 F2]'
_cell_volume [1136.5801]
_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 6 0.0000 0.2947 0.0000 1
Ba Ba1 6 0.0122 0.3161 0.7500 1
Li Li2 4 0.0000 0.0000 0.1134 1
Al Al3 4 0.3333 0.6667 0.1041 1
Al Al4 4 0.3333 0.6667 0.6034 1
B B5 12 0.0055 0.6551 0.1418 1
O O6 12 0.0614 0.8272 0.1464 1
O O7 12 0.1175 0.5858 0.1405 1
O O8 12 0.1734 0.7082 0.6435 1
O O9 4 0.3333 0.6667 0.0000 1
F F10 2 0.0000 0.0000 0.0000 1
] | 4.102 | 0.0 | 0.6239 | 0.0 |
MP | Rb5Nd2N11O34 | data_[Rb20Nd8N44O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0256]
_cell_length_b [14.9080]
_cell_length_c [14.5662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb5Nd2N11O34]
_chemical_formula_sum '[Rb20 Nd8 N44 O136]'
_cell_volume [3306.1762]
_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 0.1726 0.3850 0.9716 1
Rb Rb1 8 0.1851 0.0806 0.2660 1
Rb Rb2 4 0.0000 0.3663 0.2500 1
Nd Nd3 8 0.0910 0.2019 0.6184 1
N N4 8 0.0903 0.3827 0.7204 1
N N5 8 0.0941 0.1700 0.0249 1
N N6 8 0.1080 0.3589 0.4914 1
N N7 8 0.1597 0.0678 0.5034 1
N N8 8 0.2295 0.3425 0.2330 1
N N9 4 0.0000 0.0983 0.7500 1
O O10 8 0.0245 0.3616 0.6482 1
O O11 8 0.0297 0.0576 0.6910 1
O O12 8 0.0314 0.1276 0.0403 1
O O13 8 0.0422 0.3061 0.4631 1
O O14 8 0.0778 0.2121 0.9442 1
O O15 8 0.1022 0.4599 0.7545 1
O O16 8 0.1153 0.4253 0.4424 1
O O17 8 0.1459 0.3199 0.7569 1
O O18 8 0.1472 0.1490 0.4747 1
O O19 8 0.1539 0.0505 0.5876 1
O O20 8 0.1572 0.3630 0.1741 1
O O21 8 0.1659 0.3405 0.5719 1
O O22 8 0.1694 0.1730 0.0849 1
O O23 8 0.1759 0.0078 0.4521 1
O O24 8 0.1982 0.1320 0.7793 1
O O25 8 0.2350 0.2957 0.3082 1
O O26 4 0.0000 0.1561 0.2500 1
O O27 4 0.0000 0.1842 0.7500 1
] | 0.195 | 0.04 | 0.1062 | 0.0456 |
MP | Li7Mn2(CoO4)3 | data_[Li14Mn4Co6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7956]
_cell_length_b [8.8070]
_cell_length_c [5.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7Mn2(CoO4)3]
_chemical_formula_sum '[Li14 Mn4 Co6 O24]'
_cell_volume [426.9597]
_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 0.2445 0.3368 0.2469 1
Li Li1 4 0.2442 0.5000 0.7526 1
Li Li2 2 0.0000 0.5000 0.0000 1
Mn Mn3 4 0.0000 0.1701 0.0000 1
Co Co4 4 0.0000 0.3428 0.5000 1
Co Co5 2 0.0000 0.0000 0.5000 1
O O6 8 0.1110 0.1635 0.3550 1
O O7 8 0.1127 0.3176 0.8652 1
O O8 4 0.1109 0.0000 0.8799 1
O O9 4 0.1236 0.5000 0.3949 1
] | 1.307 | 0.061 | 0.3658 | 0.0635 |
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