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 | LiSn10(PO4)7 | data_[Li6Sn60P42O168]
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 [R3c]
_cell_length_a [10.8707]
_cell_length_b [10.8707]
_cell_length_c [41.7323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiSn10(PO4)7]
_chemical_formula_sum '[Li6 Sn60 P42 O168]'
_cell_volume [4270.8878]
_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
[
Li Li0 6 0.0000 0.0000 0.1713 1
Sn Sn1 18 0.0514 0.5212 0.0978 1
Sn Sn2 18 0.0667 0.5016 0.4999 1
Sn Sn3 18 0.1797 0.7904 0.7399 1
Sn Sn4 6 0.0000 0.0000 0.0013 1
P P5 18 0.0456 0.5014 0.7999 1
P P6 18 0.1572 0.3492 0.0367 1
P P7 6 0.0000 0.0000 0.2698 1
O O8 18 0.0149 0.2704 0.3817 1
O O9 18 0.0211 0.2156 0.6154 1
O O10 18 0.0532 0.3807 0.7791 1
O O11 18 0.0563 0.8472 0.6651 1
O O12 18 0.0825 0.1885 0.0466 1
O O13 18 0.1185 0.4292 0.5514 1
O O14 18 0.1477 0.1193 0.7566 1
O O15 18 0.1831 0.8128 0.5000 1
O O16 18 0.2175 0.1058 0.9704 1
O O17 6 0.0000 0.0000 0.3069 1
] | 2.842 | 0.088 | 0.5354 | 0.0842 |
MP | Mg3WN4 | data_[Mg54W18N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [15.9900]
_cell_length_b [15.9900]
_cell_length_c [9.0287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Mg3WN4]
_chemical_formula_sum '[Mg54 W18 N72]'
_cell_volume [1999.1672]
_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
[
Mg Mg0 6 0.0096 0.3393 0.0859 1
Mg Mg1 6 0.0321 0.6899 0.8852 1
Mg Mg2 6 0.0747 0.2165 0.8957 1
Mg Mg3 6 0.0969 0.8512 0.5658 1
Mg Mg4 6 0.1109 0.5820 0.6710 1
Mg Mg5 6 0.1193 0.5618 0.9815 1
Mg Mg6 6 0.2143 0.7667 0.1923 1
Mg Mg7 6 0.2173 0.4433 0.4916 1
Mg Mg8 2 0.0000 0.0000 0.2541 1
Mg Mg9 2 0.3333 0.6667 0.3615 1
Mg Mg10 2 0.3333 0.6667 0.8286 1
W W11 6 0.0984 0.8742 0.2031 1
W W12 6 0.1051 0.5390 0.3410 1
W W13 6 0.2036 0.4427 0.8377 1
N N14 6 0.0024 0.1971 0.1242 1
N N15 6 0.0075 0.5524 0.8369 1
N N16 6 0.0083 0.8811 0.7880 1
N N17 6 0.0504 0.7952 0.0384 1
N N18 6 0.0797 0.3486 0.8813 1
N N19 6 0.1013 0.4713 0.5127 1
N N20 6 0.1172 0.4797 0.1682 1
N N21 6 0.1429 0.8169 0.3465 1
N N22 6 0.1441 0.7468 0.6804 1
N N23 6 0.1731 0.7087 0.9911 1
N N24 6 0.2009 0.5582 0.8017 1
N N25 6 0.2102 0.6692 0.3600 1
] | 1.951 | 0.0 | 0.4497 | 0.0 |
MP | V2CuO6 | data_[V2Cu1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5951]
_cell_length_b [4.9291]
_cell_length_c [6.6028]
_cell_angle_alpha [70.5671]
_cell_angle_beta [86.8943]
_cell_angle_gamma [71.5646]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2CuO6]
_chemical_formula_sum '[V2 Cu1 O6]'
_cell_volume [104.5062]
_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
[
V V0 2 0.1791 0.6099 0.6579 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
O O2 2 0.0313 0.9337 0.7282 1
O O3 2 0.2803 0.3101 0.8903 1
O O4 2 0.3081 0.3918 0.4294 1
] | 0.316 | 0.011 | 0.1501 | 0.0164 |
MP | LiH2N | data_[Li4H8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [3.7605]
_cell_length_b [3.7605]
_cell_length_c [8.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [LiH2N]
_chemical_formula_sum '[Li4 H8 N4]'
_cell_volume [116.5070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.2500 1
H H1 8 0.1471 0.3529 0.5425 1
N N2 4 0.0000 0.5000 0.1255 1
] | 3.435 | 0.041 | 0.5807 | 0.0465 |
MP | LaOF | data_[La4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7673]
_cell_length_b [5.7673]
_cell_length_c [5.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaOF]
_chemical_formula_sum '[La4 O4 F4]'
_cell_volume [191.8323]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.7500 1
F F2 4 0.2500 0.2500 0.2500 1
] | 4.75 | 0.061 | 0.6603 | 0.0635 |
MP | SmGd3Al4O12 | data_[Sm1Gd3Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2856]
_cell_length_b [7.5177]
_cell_length_c [5.3689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SmGd3Al4O12]
_chemical_formula_sum '[Sm1 Gd3 Al4 O12]'
_cell_volume [213.3372]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.4907 0.5000 0.4589 1
Gd Gd1 1 0.0090 0.5000 0.9566 1
Gd Gd2 1 0.5089 0.0000 0.5437 1
Gd Gd3 1 0.9913 0.0000 0.0429 1
Al Al4 2 0.0002 0.2495 0.5000 1
Al Al5 2 0.4997 0.2495 0.0001 1
O O6 2 0.2115 0.2893 0.2109 1
O O7 2 0.2871 0.2869 0.7125 1
O O8 2 0.7114 0.2107 0.2889 1
O O9 2 0.7879 0.2105 0.7884 1
O O10 1 0.0742 0.0000 0.4815 1
O O11 1 0.4262 0.0000 0.9836 1
O O12 1 0.5740 0.5000 0.0139 1
O O13 1 0.9300 0.5000 0.5173 1
] | 3.249 | 0.007 | 0.5673 | 0.0115 |
MP | Mg14MnVO16 | data_[Mg14Mn1V1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2917]
_cell_length_b [8.5655]
_cell_length_c [8.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14MnVO16]
_chemical_formula_sum '[Mg14 Mn1 V1 O16]'
_cell_volume [315.7307]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2514 0.2502 1
Mg Mg1 2 0.5000 0.0000 0.2507 1
Mg Mg2 2 0.5000 0.2509 0.5000 1
Mg Mg3 2 0.5000 0.2520 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2501 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Mn Mn7 1 0.0000 0.0000 0.0000 1
V V8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2491 0.2500 1
O O10 2 0.0000 0.0000 0.2509 1
O O11 2 0.0000 0.2555 0.5000 1
O O12 2 0.0000 0.2579 0.0000 1
O O13 2 0.0000 0.5000 0.2507 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.26 | 0.023 | 0.3586 | 0.0295 |
MP | Na8Al6Si6CO27 | data_[Na24Al18Si18C3O81]
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
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [12.8795]
_cell_length_b [12.8795]
_cell_length_c [15.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na8Al6Si6CO27]
_chemical_formula_sum '[Na24 Al18 Si18 C3 O81]'
_cell_volume [2265.2141]
_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
[
Na Na0 9 0.0949 0.5470 0.7239 1
Na Na1 9 0.1836 0.8160 0.5950 1
Na Na2 3 0.0000 0.0000 0.2992 1
Na Na3 3 0.0000 0.0000 0.8004 1
Al Al4 9 0.0015 0.2499 0.2503 1
Al Al5 9 0.0823 0.6672 0.4175 1
Si Si6 9 0.0001 0.2504 0.7512 1
Si Si7 9 0.0855 0.6675 0.9171 1
C C8 3 0.0000 0.0000 0.9943 1
O O9 9 0.0353 0.6742 0.3143 1
O O10 9 0.0363 0.3651 0.8136 1
O O11 9 0.0401 0.3691 0.3209 1
O O12 9 0.0413 0.6687 0.8200 1
O O13 9 0.0934 0.8962 0.2539 1
O O14 9 0.0975 0.2037 0.7540 1
O O15 9 0.1169 0.0602 0.9950 1
O O16 9 0.1947 0.7976 0.9493 1
O O17 9 0.1960 0.4017 0.4505 1
] | 3.366 | 0.0 | 0.5758 | 0.0 |
MP | Sr2InSbO6 | data_[Sr4In2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8030]
_cell_length_b [5.8350]
_cell_length_c [10.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2InSbO6]
_chemical_formula_sum '[Sr4 In2 Sb2 O12]'
_cell_volume [278.0101]
_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 0.2569 0.5327 0.7501 1
In In1 2 0.5000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1645 0.5200 0.2394 1
O O4 4 0.2421 0.2236 0.0409 1
O O5 4 0.3144 0.7037 0.0383 1
] | 1.782 | 0.0 | 0.43 | 0.0 |
MP | GdV(SeO4)2 | data_[Gd4V4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8362]
_cell_length_b [7.0586]
_cell_length_c [13.6351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GdV(SeO4)2]
_chemical_formula_sum '[Gd4 V4 Se8 O32]'
_cell_volume [657.7905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0775 0.7500 0.0691 1
Gd Gd1 2 0.3764 0.2500 0.1365 1
V V2 4 0.3735 0.5089 0.6138 1
Se Se3 2 0.0380 0.7500 0.3508 1
Se Se4 2 0.1068 0.7500 0.8396 1
Se Se5 2 0.2068 0.2500 0.4073 1
Se Se6 2 0.4507 0.2500 0.8618 1
O O7 4 0.0281 0.0768 0.0993 1
O O8 4 0.0940 0.0548 0.6054 1
O O9 4 0.3606 0.0549 0.4377 1
O O10 4 0.3791 0.5745 0.1077 1
O O11 4 0.4133 0.5625 0.7310 1
O O12 2 0.0181 0.2500 0.7705 1
O O13 2 0.2115 0.2500 0.2834 1
O O14 2 0.2908 0.2500 0.9590 1
O O15 2 0.3016 0.7500 0.5719 1
O O16 2 0.3058 0.7500 0.9190 1
O O17 2 0.4240 0.2500 0.6169 1
] | 2.026 | 0.0 | 0.458 | 0.0 |
MP | Sr2CoSe2(ClO3)2 | data_[Sr4Co2Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
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 [5.4245]
_cell_length_b [6.5115]
_cell_length_c [13.4209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CoSe2(ClO3)2]
_chemical_formula_sum '[Sr4 Co2 Se4 Cl4 O12]'
_cell_volume [442.8121]
_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 0.2214 0.2008 0.7342 1
Co Co1 2 0.5000 0.0000 0.5000 1
Se Se2 4 0.0802 0.7375 0.5750 1
Cl Cl3 4 0.4402 0.6736 0.3943 1
O O4 4 0.1174 0.0772 0.3945 1
O O5 4 0.1188 0.5722 0.6780 1
O O6 4 0.3757 0.6238 0.1205 1
] | 2.171 | 0.0 | 0.4734 | 0.0 |
MP | KNaHg2 | data_[K2Na2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.8873]
_cell_length_b [13.4728]
_cell_length_c [18.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KNaHg2]
_chemical_formula_sum '[K2 Na2 Hg4]'
_cell_volume [3145.2915]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.0000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.2372 0.0000 1
] | 0.052 | 0.589 | 0.0389 | 0.3289 |
MP | BiI3 | data_[Bi2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1604]
_cell_length_b [12.5343]
_cell_length_c [7.9414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BiI3]
_chemical_formula_sum '[Bi2 I6]'
_cell_volume [401.1833]
_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 0.3237 0.2500 0.0457 1
I I1 4 0.1392 0.5891 0.7893 1
I I2 2 0.3612 0.7500 0.2637 1
] | 2.229 | 0.086 | 0.4794 | 0.0827 |
MP | BaErCuS3 | data_[Ba4Er4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0044]
_cell_length_b [13.5878]
_cell_length_c [10.1797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaErCuS3]
_chemical_formula_sum '[Ba4 Er4 Cu4 S12]'
_cell_volume [553.8914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2554 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4684 0.7500 1
S S3 8 0.0000 0.3698 0.5620 1
S S4 4 0.0000 0.0658 0.7500 1
] | 1.157 | 0.0 | 0.3421 | 0.0 |
MP | Cs2Re2S5 | data_[Cs36Re36S90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.2295]
_cell_length_b [14.2295]
_cell_length_c [28.4498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs2Re2S5]
_chemical_formula_sum '[Cs36 Re36 S90]'
_cell_volume [4988.7115]
_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
[
Cs Cs0 36 0.0066 0.8028 0.6746 1
Re Re1 36 0.0187 0.9030 0.0379 1
S S2 36 0.0340 0.2528 0.5959 1
S S3 36 0.0343 0.2126 0.4655 1
S S4 12 0.0000 0.0000 0.1044 1
S S5 6 0.0000 0.0000 0.2500 1
] | 0.851 | 0.004 | 0.2864 | 0.0073 |
MP | Li2Cr3NiO8 | data_[Li8Cr12Ni4O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_3]
_cell_length_a [8.3464]
_cell_length_b [8.3464]
_cell_length_c [8.3317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [78]
_chemical_formula_structural [Li2Cr3NiO8]
_chemical_formula_sum '[Li8 Cr12 Ni4 O32]'
_cell_volume [580.4092]
_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 0.0014 0.2497 0.5025 1
Li Li1 4 0.2510 0.5013 0.2498 1
Cr Cr2 4 0.1180 0.1267 0.1217 1
Cr Cr3 4 0.1213 0.3724 0.8732 1
Cr Cr4 4 0.3690 0.6227 0.8717 1
Ni Ni5 4 0.1253 0.6258 0.6263 1
O O6 4 0.1035 0.6428 0.3784 1
O O7 4 0.1067 0.8707 0.6108 1
O O8 4 0.1069 0.1343 0.8847 1
O O9 4 0.1322 0.3525 0.1051 1
O O10 4 0.1390 0.3848 0.6416 1
O O11 4 0.1428 0.6099 0.8761 1
O O12 4 0.3584 0.3847 0.8595 1
O O13 4 0.3779 0.6070 0.6484 1
] | 0.996 | 0.051 | 0.3141 | 0.0552 |
MP | LiCr4(PO4)3 | data_[Li2Cr8P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5697]
_cell_length_b [8.1214]
_cell_length_c [9.7940]
_cell_angle_alpha [109.7692]
_cell_angle_beta [110.4349]
_cell_angle_gamma [93.4748]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCr4(PO4)3]
_chemical_formula_sum '[Li2 Cr8 P6 O24]'
_cell_volume [519.9406]
_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 0.4092 0.1191 0.4327 1
Cr Cr1 2 0.0124 0.7957 0.4717 1
Cr Cr2 2 0.2584 0.9012 0.9049 1
Cr Cr3 2 0.2658 0.5698 0.2821 1
Cr Cr4 2 0.2714 0.5256 0.9182 1
P P5 2 0.0174 0.2497 0.9344 1
P P6 2 0.3219 0.5598 0.6153 1
P P7 2 0.3966 0.1367 0.7380 1
O O8 2 0.0588 0.7161 0.2222 1
O O9 2 0.0760 0.0709 0.9066 1
O O10 2 0.1359 0.7385 0.9902 1
O O11 2 0.1850 0.0580 0.6061 1
O O12 2 0.1920 0.4097 0.0501 1
O O13 2 0.2080 0.3652 0.5250 1
O O14 2 0.2493 0.6714 0.5081 1
O O15 2 0.2774 0.6467 0.7661 1
O O16 2 0.4180 0.3335 0.8444 1
O O17 2 0.4423 0.0221 0.8400 1
O O18 2 0.4614 0.4203 0.3401 1
O O19 2 0.4664 0.8748 0.3492 1
] | 2.65 | 0.028 | 0.5191 | 0.0345 |
MP | Cs2Ba2(CO3)3 | data_[Cs8Ba8C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.5167]
_cell_length_b [10.5167]
_cell_length_c [10.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Cs2Ba2(CO3)3]
_chemical_formula_sum '[Cs8 Ba8 C12 O36]'
_cell_volume [1163.1726]
_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 0.1901 0.1901 0.1901 1
Ba Ba1 8 0.0414 0.4586 0.5414 1
C C2 12 0.0000 0.2500 0.8406 1
O O3 24 0.0163 0.1437 0.7795 1
O O4 12 0.0000 0.2500 0.9653 1
] | 4.338 | 0.0 | 0.6378 | 0.0 |
MP | AuC4(N2O)2 | data_[Au2C8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5247]
_cell_length_b [8.4060]
_cell_length_c [7.4021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuC4(N2O)2]
_chemical_formula_sum '[Au2 C8 N8 O4]'
_cell_volume [405.8972]
_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
[
Au Au0 2 0.0000 0.0000 0.0000 1
C C1 4 0.1315 0.5785 0.2741 1
C C2 4 0.2336 0.1522 0.0417 1
N N3 4 0.2049 0.6338 0.1458 1
N N4 4 0.3683 0.2411 0.0655 1
O O5 4 0.4030 0.5663 0.9150 1
] | 1.74 | 1.418 | 0.4248 | 0.5512 |
MP | AgBi2F12 | data_[Ag1Bi2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4165]
_cell_length_b [5.7488]
_cell_length_c [9.2255]
_cell_angle_alpha [76.0024]
_cell_angle_beta [88.6485]
_cell_angle_gamma [64.7553]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgBi2F12]
_chemical_formula_sum '[Ag1 Bi2 F12]'
_cell_volume [251.0730]
_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
[
Ag Ag0 1 0.5000 0.5000 0.5000 1
Bi Bi1 2 0.2750 0.9825 0.7729 1
F F2 2 0.1357 0.7868 0.2916 1
F F3 2 0.2008 0.7495 0.9522 1
F F4 2 0.2313 0.7592 0.6274 1
F F5 2 0.3142 0.2330 0.5666 1
F F6 2 0.3169 0.2369 0.8763 1
F F7 2 0.3195 0.2476 0.2225 1
] | 0.397 | 0.0 | 0.1757 | 0.0 |
MP | Li2TiSiO5 | data_[Li4Ti2Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.4766]
_cell_length_b [6.4766]
_cell_length_c [4.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Li2TiSiO5]
_chemical_formula_sum '[Li4 Ti2 Si2 O10]'
_cell_volume [188.4002]
_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 0.2500 0.2500 0.5000 1
Ti Ti1 2 0.0000 0.5000 0.0931 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.2053 0.2160 1
O O4 2 0.0000 0.5000 0.7101 1
] | 3.215 | 0.0 | 0.5647 | 0.0 |
MP | NdCrO5 | data_[Nd8Cr8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [8.5185]
_cell_length_b [11.6095]
_cell_length_c [11.9758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdCrO5]
_chemical_formula_sum '[Nd8 Cr8 O40]'
_cell_volume [852.2555]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2029 0.5557 0.8319 1
Nd Nd1 4 0.2549 0.0772 0.6817 1
Cr Cr2 4 0.1404 0.6781 0.5034 1
Cr Cr3 4 0.3972 0.1910 0.0392 1
O O4 4 0.0441 0.0900 0.1423 1
O O5 4 0.0530 0.0441 0.4147 1
O O6 4 0.0921 0.6849 0.9362 1
O O7 4 0.1373 0.6728 0.6391 1
O O8 4 0.2084 0.1234 0.8671 1
O O9 4 0.2924 0.2355 0.1064 1
O O10 4 0.3849 0.6375 0.5821 1
O O11 4 0.4025 0.6006 0.3328 1
O O12 4 0.4483 0.0111 0.6040 1
O O13 4 0.4864 0.1894 0.5162 1
] | 0.506 | 0.061 | 0.2067 | 0.0635 |
MP | Tm2S3 | data_[Tm12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.8101]
_cell_length_b [6.8101]
_cell_length_c [18.5558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm12 S18]'
_cell_volume [745.2777]
_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
[
Tm Tm0 4 0.3333 0.6667 0.7923 1
Tm Tm1 4 0.3333 0.6667 0.9911 1
Tm Tm2 2 0.0000 0.0000 0.1575 1
Tm Tm3 2 0.0000 0.0000 0.4551 1
S S4 6 0.0000 0.3003 0.5521 1
S S5 6 0.0000 0.3394 0.2240 1
S S6 6 0.0000 0.3687 0.8952 1
] | 2.426 | 0.053 | 0.4986 | 0.0569 |
MP | CsLi5(BO3)2 | data_[Cs4Li20B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [C2/c]
_cell_length_a [11.9035]
_cell_length_b [9.5514]
_cell_length_c [8.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsLi5(BO3)2]
_chemical_formula_sum '[Cs4 Li20 B8 O24]'
_cell_volume [683.5806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3083 0.7500 1
Li Li1 8 0.1020 0.6319 0.7292 1
Li Li2 8 0.1128 0.8166 0.9605 1
Li Li3 4 0.0000 0.0000 0.0000 1
B B4 8 0.2402 0.0717 0.3114 1
O O5 8 0.1103 0.1547 0.2157 1
O O6 8 0.1177 0.6129 0.9930 1
O O7 8 0.2186 0.0515 0.7017 1
] | 3.633 | 0.0 | 0.5942 | 0.0 |
MP | SrLaFeO4 | data_[Sr2La2Fe2O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9372]
_cell_length_b [3.9372]
_cell_length_c [12.6041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrLaFeO4]
_chemical_formula_sum '[Sr2 La2 Fe2 O8]'
_cell_volume [195.3795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6420 1
La La1 2 0.0000 0.0000 0.3583 1
Fe Fe2 2 0.0000 0.0000 0.0042 1
O O3 4 0.0000 0.5000 0.4947 1
O O4 2 0.0000 0.0000 0.1726 1
O O5 2 0.0000 0.0000 0.8335 1
] | 0.516 | 0.017 | 0.2093 | 0.0232 |
MP | Cs2NdN5O17 | data_[Cs8Nd4N20O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
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 [11.9184]
_cell_length_b [9.3723]
_cell_length_c [17.3157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2NdN5O17]
_chemical_formula_sum '[Cs8 Nd4 N20 O68]'
_cell_volume [1869.2887]
_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 0.1976 0.4626 0.9203 1
Nd Nd1 4 0.0000 0.0600 0.2500 1
N N2 8 0.0018 0.1614 0.4398 1
N N3 8 0.2237 0.4886 0.1533 1
N N4 4 0.0000 0.3816 0.2500 1
O O5 8 0.0459 0.1851 0.0051 1
O O6 8 0.0635 0.1184 0.1289 1
O O7 8 0.0922 0.3098 0.2818 1
O O8 8 0.0966 0.1311 0.8260 1
O O9 8 0.1089 0.1771 0.4478 1
O O10 8 0.1250 0.4995 0.6120 1
O O11 8 0.2073 0.1200 0.8753 1
O O12 8 0.2247 0.0553 0.2864 1
O O13 4 0.0000 0.4862 0.7500 1
] | 2.47 | 0.384 | 0.5028 | 0.2478 |
MP | Er18Ti14O55 | data_[Er36Ti28O110]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5084]
_cell_length_b [7.2445]
_cell_length_c [23.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er18Ti14O55]
_chemical_formula_sum '[Er36 Ti28 O110]'
_cell_volume [2123.1226]
_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 4 0.1227 0.2545 0.1283 1
Er Er1 4 0.1242 0.2500 0.6231 1
Er Er2 4 0.3696 0.2422 0.8738 1
Er Er3 4 0.3751 0.2495 0.3753 1
Er Er4 2 0.0178 0.0000 0.0063 1
Er Er5 2 0.1165 0.5000 0.8657 1
Er Er6 2 0.1245 0.5000 0.3751 1
Er Er7 2 0.1312 0.0000 0.8765 1
Er Er8 2 0.2490 0.0000 0.7474 1
Er Er9 2 0.2511 0.5000 0.2517 1
Er Er10 2 0.3743 0.0000 0.6230 1
Er Er11 2 0.3771 0.5000 0.1276 1
Er Er12 2 0.4904 0.0000 0.9996 1
Er Er13 2 0.4999 0.0000 0.4998 1
Ti Ti14 4 0.2460 0.2599 0.9986 1
Ti Ti15 4 0.2496 0.2500 0.4992 1
Ti Ti16 4 0.4972 0.2577 0.7480 1
Ti Ti17 4 0.4995 0.2499 0.2504 1
Ti Ti18 2 0.1239 0.0000 0.3738 1
Ti Ti19 2 0.2508 0.0000 0.2501 1
Ti Ti20 2 0.2536 0.5000 0.7486 1
Ti Ti21 2 0.3741 0.5000 0.6233 1
Ti Ti22 2 0.3773 0.0000 0.1248 1
Ti Ti23 2 0.4998 0.5000 0.4993 1
O O24 4 0.0259 0.2326 0.8372 1
O O25 4 0.0426 0.2063 0.3344 1
O O26 4 0.1046 0.2067 0.5210 1
O O27 4 0.1123 0.2805 0.0271 1
O O28 4 0.1415 0.3098 0.7348 1
O O29 4 0.1463 0.2070 0.2310 1
O O30 4 0.2069 0.2777 0.9170 1
O O31 4 0.2082 0.2056 0.4179 1
O O32 4 0.2920 0.2939 0.5826 1
O O33 4 0.3089 0.1934 0.0787 1
O O34 4 0.3466 0.2795 0.7614 1
O O35 4 0.3551 0.2045 0.2721 1
O O36 4 0.3955 0.2942 0.4801 1
O O37 4 0.4043 0.2697 0.9711 1
O O38 4 0.4561 0.2169 0.1696 1
O O39 4 0.4576 0.2918 0.6657 1
O O40 2 0.0020 0.0000 0.4180 1
O O41 2 0.0130 0.5000 0.0948 1
O O42 2 0.0317 0.5000 0.5936 1
O O43 2 0.0322 0.0000 0.0966 1
O O44 2 0.0611 0.5000 0.2716 1
O O45 2 0.0654 0.0000 0.7584 1
O O46 2 0.1867 0.0000 0.9785 1
O O47 2 0.1891 0.5000 0.4800 1
O O48 2 0.2175 0.0000 0.6541 1
O O49 2 0.2228 0.5000 0.1579 1
O O50 2 0.2478 0.0000 0.3336 1
O O51 2 0.2507 0.5000 0.6662 1
O O52 2 0.2539 0.0000 0.1680 1
O O53 2 0.2742 0.0000 0.8406 1
O O54 2 0.2808 0.5000 0.8365 1
O O55 2 0.2822 0.5000 0.3453 1
O O56 2 0.2886 0.5000 0.0257 1
O O57 2 0.3118 0.0000 0.5210 1
O O58 2 0.4394 0.5000 0.2336 1
O O59 2 0.4511 0.0000 0.7352 1
O O60 2 0.4681 0.0000 0.4062 1
O O61 2 0.4748 0.0000 0.9072 1
O O62 2 0.4984 0.5000 0.5825 1
] | 2.366 | 0.069 | 0.4929 | 0.0698 |
MP | H2C3(N2Cl)2 | data_[H16C24N32Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4778]
_cell_length_b [12.3928]
_cell_length_c [14.1990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3(N2Cl)2]
_chemical_formula_sum '[H16 C24 N32 Cl16]'
_cell_volume [1254.6180]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0823 0.5460 0.3320 1
H H1 4 0.0968 0.1218 0.0511 1
H H2 4 0.2925 0.5376 0.3313 1
H H3 4 0.3107 0.1114 0.0555 1
C C4 4 0.2938 0.5430 0.8199 1
C C5 4 0.3055 0.0327 0.1793 1
C C6 4 0.3074 0.6330 0.4520 1
C C7 4 0.3102 0.7367 0.5836 1
C C8 4 0.4314 0.2221 0.9179 1
C C9 4 0.4472 0.0582 0.6807 1
N N10 4 0.2019 0.0112 0.2244 1
N N11 4 0.2109 0.6716 0.4969 1
N N12 4 0.2183 0.5691 0.3625 1
N N13 4 0.2293 0.0912 0.0859 1
N N14 4 0.4693 0.5804 0.8743 1
N N15 4 0.4844 0.5045 0.7243 1
N N16 4 0.4884 0.7324 0.1313 1
N N17 4 0.4918 0.6561 0.4949 1
Cl Cl18 4 0.1700 0.5693 0.8817 1
Cl Cl19 4 0.1962 0.7115 0.1443 1
Cl Cl20 4 0.1975 0.2488 0.3585 1
Cl Cl21 4 0.2216 0.1070 0.6188 1
] | 3.711 | 0.016 | 0.5994 | 0.0221 |
MP | Ba3Bi2(PO4)4 | data_[Ba12Bi8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [C2/c]
_cell_length_a [20.8276]
_cell_length_b [8.8745]
_cell_length_c [8.8591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3Bi2(PO4)4]
_chemical_formula_sum '[Ba12 Bi8 P16 O64]'
_cell_volume [1540.2514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2163 0.0613 0.7733 1
Ba Ba1 4 0.0000 0.0549 0.2500 1
Bi Bi2 8 0.0822 0.4429 0.6874 1
P P3 8 0.1107 0.2128 0.9890 1
P P4 8 0.1451 0.3069 0.4508 1
O O5 8 0.0661 0.3203 0.3996 1
O O6 8 0.0739 0.0867 0.0463 1
O O7 8 0.0776 0.3725 0.9975 1
O O8 8 0.0953 0.1943 0.8013 1
O O9 8 0.1708 0.4282 0.3544 1
O O10 8 0.1715 0.1497 0.4391 1
O O11 8 0.1731 0.3577 0.6342 1
O O12 8 0.1883 0.2102 0.0752 1
] | 3.805 | 0.0 | 0.6055 | 0.0 |
MP | Hg2H10C3NCl5 | data_[Hg4H20C6N2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3861]
_cell_length_b [10.2532]
_cell_length_c [11.1114]
_cell_angle_alpha [94.2446]
_cell_angle_beta [104.6262]
_cell_angle_gamma [98.7036]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2H10C3NCl5]
_chemical_formula_sum '[Hg4 H20 C6 N2 Cl10]'
_cell_volume [691.0651]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0802 0.8913 0.1645 1
Hg Hg1 2 0.3126 0.1281 0.5691 1
H H2 2 0.1050 0.5504 0.6941 1
H H3 2 0.1575 0.7203 0.6635 1
H H4 2 0.2620 0.5957 0.5852 1
H H5 2 0.2720 0.6422 0.9225 1
H H6 2 0.3151 0.4447 0.1311 1
H H7 2 0.3389 0.8056 0.8793 1
H H8 2 0.4149 0.4543 0.8222 1
H H9 2 0.4401 0.5075 0.2932 1
H H10 2 0.4481 0.2717 0.0317 1
H H11 2 0.4559 0.2794 0.2488 1
C C12 2 0.2231 0.6278 0.6719 1
C C13 2 0.3959 0.7113 0.8954 1
C C14 2 0.4697 0.4707 0.2051 1
N N15 2 0.4305 0.6519 0.7763 1
Cl Cl16 2 0.0056 0.6572 0.1270 1
Cl Cl17 2 0.1098 0.1225 0.1525 1
Cl Cl18 2 0.1940 0.8973 0.4401 1
Cl Cl19 2 0.3275 0.3295 0.4712 1
Cl Cl20 2 0.4075 0.0864 0.7912 1
] | 2.846 | 0.055 | 0.5358 | 0.0585 |
MP | TiO2 | data_[Ti4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8400]
_cell_length_b [4.8400]
_cell_length_c [4.8400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti4 O8]'
_cell_volume [113.3799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
] | 1.056 | 0.308 | 0.3249 | 0.2127 |
MP | Al2O3 | data_[Al8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.0899]
_cell_length_b [4.8469]
_cell_length_c [4.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al8 O12]'
_cell_volume [171.3208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1096 0.2478 0.5305 1
O O1 8 0.1540 0.3930 0.8980 1
O O2 4 0.0000 0.0494 0.2500 1
] | 5.313 | 0.093 | 0.6884 | 0.0879 |
MP | V(PO3)4 | data_[V2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1734]
_cell_length_b [13.6726]
_cell_length_c [7.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [V(PO3)4]
_chemical_formula_sum '[V2 P8 O24]'
_cell_volume [500.1433]
_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 0.4864 0.2355 0.4950 1
P P1 2 0.0024 0.3759 0.5462 1
P P2 2 0.0278 0.5969 0.5514 1
P P3 2 0.1382 0.1690 0.0951 1
P P4 2 0.2225 0.8251 0.1118 1
O O5 2 0.0035 0.3644 0.7678 1
O O6 2 0.0317 0.6046 0.7740 1
O O7 2 0.0521 0.7620 0.9509 1
O O8 2 0.0663 0.9879 0.4989 1
O O9 2 0.1821 0.1632 0.5500 1
O O10 2 0.1987 0.1133 0.9341 1
O O11 2 0.2171 0.8164 0.5631 1
O O12 2 0.2740 0.3579 0.5001 1
O O13 2 0.2996 0.6114 0.5049 1
O O14 2 0.3656 0.2139 0.2370 1
O O15 2 0.3668 0.9026 0.0330 1
O O16 2 0.3817 0.7508 0.2494 1
] | 1.777 | 0.017 | 0.4294 | 0.0232 |
MP | LiNdO2 | data_[Li4Nd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5813]
_cell_length_b [6.2106]
_cell_length_c [6.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNdO2]
_chemical_formula_sum '[Li4 Nd4 O8]'
_cell_volume [238.5936]
_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 0.3121 0.6639 0.2210 1
Nd Nd1 4 0.2232 0.1345 0.2590 1
O O2 4 0.0277 0.6921 0.6466 1
O O3 4 0.4470 0.1046 0.6835 1
] | 3.609 | 0.011 | 0.5926 | 0.0164 |
MP | LiVBO4 | data_[Li18V18B18O72]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.2430]
_cell_length_b [13.2430]
_cell_length_c [8.9292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiVBO4]
_chemical_formula_sum '[Li18 V18 B18 O72]'
_cell_volume [1356.1612]
_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 0.0222 0.8114 0.7562 1
Li Li1 9 0.1399 0.4642 0.9176 1
V V2 9 0.0091 0.8029 0.4174 1
V V3 9 0.1381 0.4509 0.5827 1
B B4 9 0.0138 0.8031 0.0821 1
B B5 9 0.1356 0.4614 0.2478 1
O O6 9 0.0072 0.6871 0.0757 1
O O7 9 0.0200 0.3526 0.2436 1
O O8 9 0.0618 0.8584 0.2286 1
O O9 9 0.0850 0.8790 0.9559 1
O O10 9 0.1050 0.8847 0.5729 1
O O11 9 0.1961 0.0696 0.4498 1
O O12 9 0.1963 0.4651 0.3910 1
O O13 9 0.2193 0.1109 0.0711 1
] | 1.628 | 0.104 | 0.4107 | 0.0957 |
MP | Li2CoSiO4 | data_[Li8Co4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3409]
_cell_length_b [5.0324]
_cell_length_c [10.8125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CoSiO4]
_chemical_formula_sum '[Li8 Co4 Si4 O16]'
_cell_volume [344.9996]
_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 0.0001 0.1859 0.4135 1
Li Li1 4 0.2318 0.1870 0.1695 1
Co Co2 4 0.4933 0.6967 0.0952 1
Si Si3 4 0.2416 0.6842 0.3383 1
O O4 4 0.0341 0.7066 0.9078 1
O O5 4 0.2486 0.7068 0.6932 1
O O6 4 0.2500 0.1453 0.8379 1
O O7 4 0.4664 0.7107 0.9089 1
] | 2.819 | 0.021 | 0.5335 | 0.0275 |
MP | La4MnS6O | data_[La8Mn2S12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.5081]
_cell_length_b [9.5081]
_cell_length_c [6.8659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [La4MnS6O]
_chemical_formula_sum '[La8 Mn2 S12 O2]'
_cell_volume [537.5440]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1973 0.3945 0.6830 1
La La1 2 0.3333 0.6667 0.2149 1
Mn Mn2 2 0.0000 0.0000 0.4845 1
S S3 6 0.0617 0.5309 0.9609 1
S S4 6 0.1235 0.2470 0.2852 1
O O5 2 0.3333 0.6667 0.5608 1
] | 2.321 | 0.0 | 0.4885 | 0.0 |
MP | Si4P4Ru | data_[Si4P4Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9703]
_cell_length_b [5.6659]
_cell_length_c [6.2083]
_cell_angle_alpha [85.5944]
_cell_angle_beta [68.2701]
_cell_angle_gamma [70.7544]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si4P4Ru]
_chemical_formula_sum '[Si4 P4 Ru1]'
_cell_volume [153.1281]
_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
[
Si Si0 1 0.2375 0.3438 0.4323 1
Si Si1 1 0.3588 0.5945 0.8809 1
Si Si2 1 0.6702 0.7756 0.2264 1
Si Si3 1 0.8443 0.9728 0.6894 1
P P4 1 0.1599 0.0152 0.3187 1
P P5 1 0.3414 0.2270 0.7587 1
P P6 1 0.6216 0.4110 0.1221 1
P P7 1 0.7664 0.6422 0.5636 1
Ru Ru8 1 0.9998 0.9997 0.9995 1
] | 1.46 | 0.0 | 0.3881 | 0.0 |
MP | BaGd2NiO5 | data_[Ba2Gd4Ni2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8345]
_cell_length_b [5.8735]
_cell_length_c [11.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaGd2NiO5]
_chemical_formula_sum '[Ba2 Gd4 Ni2 O10]'
_cell_volume [260.4402]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Gd Gd1 4 0.0000 0.0000 0.2034 1
Ni Ni2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0000 0.2586 0.3523 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.94 | 0.006 | 0.3038 | 0.0101 |
MP | ScCuS2 | data_[Sc1Cu1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.7511]
_cell_length_b [3.7511]
_cell_length_c [6.0144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScCuS2]
_chemical_formula_sum '[Sc1 Cu1 S2]'
_cell_volume [73.2891]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.0000 0.0027 1
Cu Cu1 1 0.3333 0.6667 0.4001 1
S S2 1 0.3333 0.6667 0.7787 1
S S3 1 0.6667 0.3333 0.2613 1
] | 0.871 | 0.0 | 0.2904 | 0.0 |
MP | Gd2W4O15 | data_[Gd4W8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4192]
_cell_length_b [7.5740]
_cell_length_c [11.8017]
_cell_angle_alpha [88.7157]
_cell_angle_beta [83.6146]
_cell_angle_gamma [84.0050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2W4O15]
_chemical_formula_sum '[Gd4 W8 O30]'
_cell_volume [655.4167]
_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
[
Gd Gd0 2 0.2423 0.4082 0.2205 1
Gd Gd1 2 0.3185 0.9076 0.7773 1
W W2 2 0.0977 0.6685 0.5319 1
W W3 2 0.2281 0.9225 0.1292 1
W W4 2 0.2763 0.4258 0.8714 1
W W5 2 0.4319 0.2449 0.5261 1
O O6 2 0.0093 0.9966 0.8483 1
O O7 2 0.0403 0.1675 0.5331 1
O O8 2 0.0496 0.5087 0.8431 1
O O9 2 0.0873 0.4796 0.4017 1
O O10 2 0.1314 0.7696 0.6652 1
O O11 2 0.2626 0.7058 0.1972 1
O O12 2 0.2802 0.3997 0.0231 1
O O13 2 0.2925 0.4333 0.5899 1
O O14 2 0.2976 0.8965 0.9789 1
O O15 2 0.3338 0.7178 0.4441 1
O O16 2 0.3420 0.2080 0.8108 1
O O17 2 0.3538 0.0927 0.1871 1
O O18 2 0.3742 0.0396 0.5963 1
O O19 2 0.4142 0.2633 0.3749 1
O O20 2 0.4315 0.5940 0.8192 1
] | 2.89 | 0.071 | 0.5394 | 0.0714 |
MP | Cs2CaAl4(SiO4)4 | data_[Cs6Ca3Al12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.2358]
_cell_length_b [12.3507]
_cell_length_c [12.5517]
_cell_angle_alpha [88.4511]
_cell_angle_beta [89.5336]
_cell_angle_gamma [89.9143]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2CaAl4(SiO4)4]
_chemical_formula_sum '[Cs6 Ca3 Al12 Si12 O48]'
_cell_volume [1896.0695]
_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 1 0.2131 0.6324 0.6237 1
Cs Cs1 1 0.4937 0.5210 0.0325 1
Cs Cs2 1 0.5109 0.0358 0.4957 1
Cs Cs3 1 0.7590 0.7308 0.5214 1
Cs Cs4 1 0.9004 0.1109 0.9081 1
Cs Cs5 1 0.9920 0.4675 0.4558 1
Ca Ca6 1 0.1645 0.8510 0.8281 1
Ca Ca7 1 0.1909 0.1928 0.7728 1
Ca Ca8 1 0.8191 0.8244 0.7964 1
Al Al9 1 0.0000 0.6365 0.8345 1
Al Al10 1 0.0002 0.3657 0.1791 1
Al Al11 1 0.0046 0.8139 0.6199 1
Al Al12 1 0.0151 0.3755 0.8185 1
Al Al13 1 0.1862 0.6306 0.0050 1
Al Al14 1 0.1892 0.9912 0.6210 1
Al Al15 1 0.3664 0.0046 0.8385 1
Al Al16 1 0.6320 0.9911 0.8274 1
Al Al17 1 0.6337 0.8171 0.0188 1
Al Al18 1 0.8087 0.0150 0.6235 1
Al Al19 1 0.9898 0.1879 0.6249 1
Al Al20 1 0.9988 0.8088 0.3719 1
Si Si21 1 0.0029 0.1791 0.3732 1
Si Si22 1 0.1897 0.9972 0.3773 1
Si Si23 1 0.1947 0.3732 0.9993 1
Si Si24 1 0.3698 0.8196 0.0205 1
Si Si25 1 0.3747 0.1902 0.0048 1
Si Si26 1 0.3756 0.0046 0.1899 1
Si Si27 1 0.6287 0.0071 0.1894 1
Si Si28 1 0.6317 0.1828 0.9971 1
Si Si29 1 0.8063 0.6216 0.0144 1
Si Si30 1 0.8129 0.0013 0.3743 1
Si Si31 1 0.8186 0.3690 0.9967 1
Si Si32 1 0.9907 0.6196 0.1869 1
O O33 1 0.0070 0.2790 0.2900 1
O O34 1 0.0234 0.5107 0.7831 1
O O35 1 0.0358 0.2890 0.7114 1
O O36 1 0.0875 0.6421 0.1018 1
O O37 1 0.1005 0.0975 0.6494 1
O O38 1 0.1158 0.1069 0.3651 1
O O39 1 0.1162 0.3516 0.0994 1
O O40 1 0.1167 0.8905 0.3614 1
O O41 1 0.1258 0.6872 0.8863 1
O O42 1 0.1378 0.3265 0.8895 1
O O43 1 0.1384 0.8588 0.6500 1
O O44 1 0.2335 0.4982 0.9809 1
O O45 1 0.2511 0.9959 0.4943 1
O O46 1 0.2680 0.0064 0.7381 1
O O47 1 0.2912 0.0085 0.2896 1
O O48 1 0.3021 0.7081 0.0314 1
O O49 1 0.3104 0.3038 0.0177 1
O O50 1 0.3142 0.8957 0.9227 1
O O51 1 0.3311 0.1327 0.8965 1
O O52 1 0.3555 0.1073 0.1068 1
O O53 1 0.3602 0.8912 0.1295 1
O O54 1 0.4953 0.7911 0.9948 1
O O55 1 0.4961 0.9886 0.7947 1
O O56 1 0.5008 0.0151 0.2377 1
O O57 1 0.5038 0.2246 0.9937 1
O O58 1 0.6469 0.8941 0.1329 1
O O59 1 0.6493 0.1135 0.1094 1
O O60 1 0.6629 0.1118 0.8955 1
O O61 1 0.6926 0.6872 0.0236 1
O O62 1 0.6926 0.8865 0.9089 1
O O63 1 0.7075 0.2917 0.9943 1
O O64 1 0.7077 0.0165 0.2930 1
O O65 1 0.7088 0.9644 0.7127 1
O O66 1 0.7554 0.0099 0.4923 1
O O67 1 0.7717 0.4946 0.9919 1
O O68 1 0.8657 0.1338 0.6657 1
O O69 1 0.8718 0.6327 0.1251 1
O O70 1 0.8732 0.8845 0.3646 1
O O71 1 0.8793 0.6679 0.9114 1
O O72 1 0.8828 0.3408 0.1045 1
O O73 1 0.8944 0.3445 0.8924 1
O O74 1 0.8977 0.1004 0.3492 1
O O75 1 0.9005 0.9060 0.6418 1
O O76 1 0.9734 0.7310 0.7319 1
O O77 1 0.9922 0.2309 0.4909 1
O O78 1 0.9931 0.7019 0.2849 1
O O79 1 0.9953 0.4956 0.2348 1
O O80 1 0.9973 0.7440 0.5015 1
] | 2.772 | 0.117 | 0.5296 | 0.1046 |
MP | LiBiF6 | data_[Li3Bi3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2382]
_cell_length_b [5.2382]
_cell_length_c [14.4189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiBiF6]
_chemical_formula_sum '[Li3 Bi3 F18]'
_cell_volume [342.6323]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0007 0.6359 0.7493 1
] | 2.539 | 0.0 | 0.5091 | 0.0 |
MP | HCN | data_[H16C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7133]
_cell_length_b [5.0471]
_cell_length_c [12.6677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HCN]
_chemical_formula_sum '[H16 C16 N16]'
_cell_volume [545.2215]
_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
[
H H0 4 0.1157 0.2375 0.4314 1
H H1 4 0.2054 0.5137 0.8722 1
H H2 4 0.3816 0.7052 0.4651 1
H H3 4 0.4199 0.6924 0.6064 1
C C4 4 0.1285 0.1994 0.1343 1
C C5 4 0.2365 0.0938 0.6347 1
C C6 4 0.2644 0.5171 0.0359 1
C C7 4 0.3149 0.5053 0.2341 1
N N8 4 0.0379 0.0264 0.1327 1
N N9 4 0.1932 0.0823 0.4404 1
N N10 4 0.3630 0.7206 0.0369 1
N N11 4 0.3822 0.5872 0.3178 1
] | 3.616 | 0.171 | 0.5931 | 0.139 |
MP | Si3P3Ir | data_[Si3P3Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9295]
_cell_length_b [4.9476]
_cell_length_c [5.5081]
_cell_angle_alpha [108.7060]
_cell_angle_beta [107.9108]
_cell_angle_gamma [95.3586]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3P3Ir]
_chemical_formula_sum '[Si3 P3 Ir1]'
_cell_volume [118.2965]
_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
[
Si Si0 1 0.2893 0.8433 0.8425 1
Si Si1 1 0.4133 0.4020 0.6389 1
Si Si2 1 0.5942 0.5905 0.3640 1
P P3 1 0.1587 0.7063 0.1550 1
P P4 1 0.7070 0.1604 0.1500 1
P P5 1 0.8456 0.2930 0.8496 1
Ir Ir6 1 0.9977 0.9987 0.5000 1
] | 0.986 | 0.004 | 0.3123 | 0.0073 |
MP | K2MoC2O9 | data_[K8Mo4C8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1921]
_cell_length_b [9.0151]
_cell_length_c [15.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MoC2O9]
_chemical_formula_sum '[K8 Mo4 C8 O36]'
_cell_volume [905.6246]
_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 0.2126 0.1507 0.9758 1
K K1 4 0.4864 0.0710 0.7271 1
Mo Mo2 4 0.0920 0.7014 0.3323 1
C C3 4 0.2477 0.5685 0.9849 1
C C4 4 0.2960 0.7141 0.0455 1
O O5 4 0.0046 0.2354 0.7842 1
O O6 4 0.1164 0.0584 0.1685 1
O O7 4 0.1595 0.2083 0.1437 1
O O8 4 0.1646 0.5879 0.8920 1
O O9 4 0.2333 0.6666 0.4952 1
O O10 4 0.2752 0.5367 0.3347 1
O O11 4 0.2863 0.0546 0.5238 1
O O12 4 0.3868 0.7057 0.1342 1
O O13 4 0.3909 0.6770 0.3628 1
] | 2.736 | 0.511 | 0.5265 | 0.3 |
MP | Li3V3CrO8 | data_[Li6V6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3497]
_cell_length_b [4.0963]
_cell_length_c [6.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3V3CrO8]
_chemical_formula_sum '[Li6 V6 Cr2 O16]'
_cell_volume [315.5279]
_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 0.0566 0.0000 0.3628 1
Li Li1 2 0.1797 0.0000 0.0069 1
Li Li2 2 0.4373 0.5000 0.6372 1
V V3 2 0.1054 0.5000 0.7043 1
V V4 2 0.2901 0.0000 0.6964 1
V V5 2 0.3937 0.0000 0.2881 1
Cr Cr6 2 0.2171 0.5000 0.3165 1
O O7 2 0.0642 0.5000 0.3700 1
O O8 2 0.1160 0.0000 0.6912 1
O O9 2 0.1515 0.5000 0.9915 1
O O10 2 0.2303 0.0000 0.3362 1
O O11 2 0.2645 0.5000 0.6433 1
O O12 2 0.3405 0.0000 0.9922 1
O O13 2 0.3797 0.5000 0.3212 1
O O14 2 0.4448 0.0000 0.6346 1
] | 0.211 | 0.104 | 0.1125 | 0.0957 |
MP | Li2CoOF2 | data_[Li4Co2O2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [2.9557]
_cell_length_b [2.9557]
_cell_length_c [12.5879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Li2CoOF2]
_chemical_formula_sum '[Li4 Co2 O2 F4]'
_cell_volume [109.9661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.4204 1
Li Li1 2 0.0000 0.5000 0.7442 1
Co Co2 2 0.0000 0.5000 0.0837 1
O O3 2 0.0000 0.5000 0.9111 1
F F4 2 0.0000 0.5000 0.2606 1
F F5 2 0.0000 0.5000 0.5809 1
] | 0.183 | 0.042 | 0.1014 | 0.0474 |
MP | CdB2F8 | data_[Cd8B16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9184]
_cell_length_b [13.4903]
_cell_length_c [9.2894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdB2F8]
_chemical_formula_sum '[Cd8 B16 F64]'
_cell_volume [1117.6322]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.2178 0.6043 0.4676 1
B B1 8 0.0031 0.5582 0.7782 1
B B2 8 0.1821 0.1583 0.1054 1
F F3 8 0.0250 0.1679 0.0862 1
F F4 8 0.0779 0.1195 0.6251 1
F F5 8 0.0791 0.0161 0.3559 1
F F6 8 0.0984 0.0133 0.8202 1
F F7 8 0.1048 0.6177 0.6989 1
F F8 8 0.2212 0.1828 0.2494 1
F F9 8 0.2277 0.0599 0.0763 1
F F10 8 0.2425 0.7240 0.0107 1
] | 5.596 | 0.0 | 0.7014 | 0.0 |
MP | AgIO3 | data_[Ag4I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6458]
_cell_length_b [8.4451]
_cell_length_c [5.9151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgIO3]
_chemical_formula_sum '[Ag4 I4 O12]'
_cell_volume [331.9799]
_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 0.0000 0.0000 0.5000 1
I I1 4 0.0182 0.2500 0.0121 1
O O2 8 0.1667 0.0855 0.1329 1
O O3 4 0.1017 0.2500 0.7150 1
] | 1.977 | 0.027 | 0.4526 | 0.0335 |
MP | CuTeO4 | data_[Cu4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7630]
_cell_length_b [6.0167]
_cell_length_c [9.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CuTeO4]
_chemical_formula_sum '[Cu4 Te4 O16]'
_cell_volume [332.8788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0315 0.2976 1
O O3 8 0.2294 0.7500 0.4885 1
] | 0.385 | 0.087 | 0.1721 | 0.0835 |
MP | Ba3LaV3O12 | data_[Ba12La4V12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [22.2011]
_cell_length_b [5.7665]
_cell_length_c [9.6992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3LaV3O12]
_chemical_formula_sum '[Ba12 La4 V12 O48]'
_cell_volume [1238.0653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0039 0.0000 0.9863 1
Ba Ba1 2 0.1373 0.0000 0.3378 1
Ba Ba2 2 0.1618 0.5000 0.6751 1
Ba Ba3 2 0.1957 0.0000 0.9896 1
Ba Ba4 2 0.3014 0.5000 0.0058 1
Ba Ba5 2 0.3325 0.0000 0.3401 1
La La6 2 0.0150 0.5000 0.3657 1
La La7 2 0.3776 0.5000 0.6678 1
V V8 2 0.0548 0.0000 0.6377 1
V V9 2 0.1032 0.5000 0.0192 1
V V10 2 0.2340 0.5000 0.3350 1
V V11 2 0.2740 0.0000 0.6785 1
V V12 2 0.3972 0.0000 0.9852 1
V V13 2 0.4377 0.5000 0.3384 1
O O14 4 0.0674 0.2417 0.5327 1
O O15 4 0.0953 0.2497 0.1175 1
O O16 4 0.2392 0.2583 0.2288 1
O O17 4 0.2630 0.2468 0.7785 1
O O18 4 0.3997 0.2551 0.8861 1
O O19 4 0.4330 0.2492 0.4397 1
O O20 2 0.0085 0.0000 0.2760 1
O O21 2 0.0505 0.5000 0.8829 1
O O22 2 0.1089 0.0000 0.7747 1
O O23 2 0.1620 0.5000 0.3941 1
O O24 2 0.1757 0.5000 0.9544 1
O O25 2 0.2208 0.0000 0.5396 1
O O26 2 0.2938 0.5000 0.4682 1
O O27 2 0.3263 0.0000 0.0504 1
O O28 2 0.3461 0.0000 0.6199 1
O O29 2 0.3817 0.5000 0.2090 1
O O30 2 0.4518 0.0000 0.1281 1
O O31 2 0.4830 0.5000 0.6995 1
] | 3.229 | 0.055 | 0.5658 | 0.0585 |
MP | La2Mg(NiH4)2 | data_[La16Mg8Ni16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7560]
_cell_length_b [7.7470]
_cell_length_c [11.9292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Mg(NiH4)2]
_chemical_formula_sum '[La16 Mg8 Ni16 H64]'
_cell_volume [1085.1218]
_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
[
La La0 4 0.1032 0.6554 0.3888 1
La La1 4 0.1665 0.1628 0.3181 1
La La2 4 0.3385 0.6796 0.6582 1
La La3 4 0.4000 0.1731 0.5868 1
Mg Mg4 4 0.1026 0.0029 0.5867 1
Mg Mg5 4 0.3883 0.0019 0.8811 1
Ni Ni6 4 0.0572 0.6449 0.6493 1
Ni Ni7 4 0.1499 0.1489 0.0463 1
Ni Ni8 4 0.3232 0.6444 0.9197 1
Ni Ni9 4 0.4279 0.1305 0.3191 1
H H10 4 0.0218 0.0853 0.7532 1
H H11 4 0.0408 0.1844 0.9561 1
H H12 4 0.0645 0.5436 0.9275 1
H H13 4 0.1295 0.6928 0.1842 1
H H14 4 0.1575 0.5534 0.5834 1
H H15 4 0.1870 0.2105 0.6324 1
H H16 4 0.2300 0.6357 0.8212 1
H H17 4 0.2503 0.1287 0.9602 1
H H18 4 0.2507 0.0156 0.7660 1
H H19 4 0.2648 0.5746 0.0325 1
H H20 4 0.3356 0.1241 0.2201 1
H H21 4 0.4076 0.7153 0.4628 1
H H22 4 0.4272 0.5049 0.9225 1
H H23 4 0.4303 0.0351 0.0625 1
H H24 4 0.4533 0.5675 0.2295 1
H H25 4 0.4657 0.2223 0.9015 1
] | 0.684 | 0.0 | 0.2506 | 0.0 |
MP | Rb2NaErF6 | data_[Rb8Na4Er4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9597]
_cell_length_b [8.9597]
_cell_length_c [8.9597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaErF6]
_chemical_formula_sum '[Rb8 Na4 Er4 F24]'
_cell_volume [719.2533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.0000 1
Er Er2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2590 1
] | 6.498 | 0.0 | 0.7393 | 0.0 |
MP | FeCu2SbO6 | data_[Fe8Cu16Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [9.6634]
_cell_length_b [9.7076]
_cell_length_c [9.7172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [FeCu2SbO6]
_chemical_formula_sum '[Fe8 Cu16 Sb8 O48]'
_cell_volume [911.5490]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2500 0.0391 0.5000 1
Cu Cu1 8 0.0000 0.2500 0.4713 1
Cu Cu2 8 0.0274 0.0000 0.7500 1
Sb Sb3 8 0.2500 0.2500 0.2500 1
O O4 16 0.1080 0.1207 0.3424 1
O O5 16 0.1245 0.1726 0.6041 1
O O6 16 0.1729 0.0997 0.8716 1
] | 0.357 | 0.065 | 0.1634 | 0.0667 |
MP | Tb(ClO4)3 | data_[Tb2Cl6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4458]
_cell_length_b [9.4458]
_cell_length_c [5.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Tb(ClO4)3]
_chemical_formula_sum '[Tb2 Cl6 O24]'
_cell_volume [440.7742]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.3333 0.6667 0.7500 1
Cl Cl1 6 0.0908 0.3885 0.2500 1
O O2 12 0.1449 0.4958 0.0431 1
O O3 6 0.0875 0.7023 0.7500 1
O O4 6 0.1259 0.8471 0.2500 1
] | 5.233 | 0.0 | 0.6846 | 0.0 |
MP | Co(IO3)2 | data_[Co4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [11.0933]
_cell_length_b [11.0933]
_cell_length_c [5.1391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Co(IO3)2]
_chemical_formula_sum '[Co4 I8 O24]'
_cell_volume [547.7006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 3 0.3365 0.1753 0.0664 1
Co Co1 1 0.3333 0.6667 0.5732 1
I I2 3 0.0154 0.5014 0.9971 1
I I3 3 0.1542 0.3209 0.4858 1
I I4 1 0.0000 0.0000 0.0113 1
I I5 1 0.6667 0.3333 0.4592 1
O O6 3 0.0037 0.3002 0.2968 1
O O7 3 0.0120 0.8073 0.2893 1
O O8 3 0.1578 0.5195 0.7827 1
O O9 3 0.1628 0.0477 0.8340 1
O O10 3 0.2033 0.7137 0.3480 1
O O11 3 0.3751 0.3485 0.8374 1
O O12 3 0.4640 0.1249 0.8542 1
O O13 3 0.5119 0.3191 0.2966 1
] | 2.553 | 0.008 | 0.5104 | 0.0128 |
MP | Li2CoPO4F | data_[Li4Co2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3383]
_cell_length_b [5.3576]
_cell_length_c [7.4879]
_cell_angle_alpha [108.5158]
_cell_angle_beta [108.3275]
_cell_angle_gamma [94.1061]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CoPO4F]
_chemical_formula_sum '[Li4 Co2 P2 O8 F2]'
_cell_volume [189.2419]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1649 0.5466 0.1211 1
Li Li1 1 0.4847 0.9581 0.4781 1
Li Li2 1 0.5225 0.1508 0.8608 1
Li Li3 1 0.7729 0.4542 0.7087 1
Co Co4 1 0.0097 0.0008 0.0199 1
Co Co5 1 0.9889 0.9966 0.5046 1
P P6 1 0.3398 0.6293 0.7670 1
P P7 1 0.6636 0.3744 0.2605 1
O O8 1 0.1403 0.6591 0.8828 1
O O9 1 0.2727 0.7918 0.6245 1
O O10 1 0.3227 0.3238 0.6576 1
O O11 1 0.3773 0.2531 0.0946 1
O O12 1 0.6377 0.7381 0.9065 1
O O13 1 0.6722 0.6772 0.3638 1
O O14 1 0.7224 0.2412 0.4225 1
O O15 1 0.8652 0.3298 0.1471 1
F F16 1 0.1448 0.8977 0.2732 1
F F17 1 0.8254 0.1092 0.7483 1
] | 2.889 | 0.053 | 0.5393 | 0.0569 |
MP | In2Hg5Te8 | data_[In4Hg10Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [9.3189]
_cell_length_b [9.3189]
_cell_length_c [12.9138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [In2Hg5Te8]
_chemical_formula_sum '[In4 Hg10 Te16]'
_cell_volume [1121.4718]
_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 4 0.0000 0.0000 0.2362 1
Hg Hg1 8 0.2339 0.2339 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.7500 1
Te Te3 8 0.0000 0.2439 0.6248 1
Te Te4 8 0.0000 0.2719 0.1377 1
] | 0.005 | 0.0 | 0.0061 | 0.0 |
MP | ZnSb2(XeF4)6 | data_[Zn3Sb6Xe18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3559]
_cell_length_b [10.3559]
_cell_length_c [23.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnSb2(XeF4)6]
_chemical_formula_sum '[Zn3 Sb6 Xe18 F72]'
_cell_volume [2140.3990]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Sb Sb1 6 0.0000 0.0000 0.2527 1
Xe Xe2 18 0.0174 0.5486 0.2491 1
F F3 18 0.0105 0.8420 0.0498 1
F F4 18 0.0650 0.8926 0.3018 1
F F5 18 0.0706 0.8963 0.7953 1
F F6 18 0.0712 0.2142 0.4501 1
] | 2.558 | 0.0 | 0.5109 | 0.0 |
MP | Bi5O7F | data_[Bi20O28F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9217]
_cell_length_b [12.5254]
_cell_length_c [13.4949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi5O7F]
_chemical_formula_sum '[Bi20 O28 F4]'
_cell_volume [1031.8322]
_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
[
Bi Bi0 4 0.0089 0.2493 0.4298 1
Bi Bi1 4 0.3146 0.0220 0.5831 1
Bi Bi2 4 0.3276 0.7348 0.4194 1
Bi Bi3 4 0.3506 0.2226 0.2666 1
Bi Bi4 4 0.3759 0.0096 0.1085 1
O O5 4 0.0000 0.6049 0.9928 1
O O6 4 0.1160 0.1561 0.0762 1
O O7 4 0.3225 0.7418 0.5819 1
O O8 4 0.3821 0.1036 0.7365 1
O O9 4 0.3857 0.1665 0.5067 1
O O10 4 0.4211 0.6425 0.2784 1
O O11 4 0.4785 0.1019 0.9984 1
F F12 4 0.2867 0.0220 0.2731 1
] | 2.785 | 0.075 | 0.5307 | 0.0745 |
MP | VPO5 | data_[V2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [6.0919]
_cell_length_b [6.0919]
_cell_length_c [4.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [VPO5]
_chemical_formula_sum '[V2 P2 O10]'
_cell_volume [166.8460]
_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 0.0000 0.5000 0.2145 1
P P1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0526 0.1990 0.3003 1
O O3 2 0.0000 0.5000 0.8563 1
] | 2.27 | 0.0 | 0.4835 | 0.0 |
MP | Li4Mn3O8 | data_[Li48Mn36O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [11.8168]
_cell_length_b [11.8168]
_cell_length_c [14.3109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Li4Mn3O8]
_chemical_formula_sum '[Li48 Mn36 O96]'
_cell_volume [1730.5970]
_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 18 0.0214 0.5102 0.1224 1
Li Li1 18 0.0574 0.1497 0.1383 1
Li Li2 9 0.0000 0.2761 0.0000 1
Li Li3 3 0.0000 0.0000 0.5000 1
Mn Mn4 18 0.0796 0.9156 0.6704 1
Mn Mn5 9 0.0000 0.5064 0.5000 1
Mn Mn6 9 0.0000 0.7421 0.0000 1
O O7 18 0.0094 0.7554 0.7479 1
O O8 18 0.0117 0.5150 0.2639 1
O O9 18 0.0187 0.2424 0.7598 1
O O10 18 0.0711 0.1504 0.3982 1
O O11 18 0.0750 0.8875 0.9173 1
O O12 6 0.0000 0.0000 0.2527 1
] | 1.748 | 0.026 | 0.4258 | 0.0325 |
MP | Mg2H18Se2O17 | data_[Mg8H72Se8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5442]
_cell_length_b [20.1843]
_cell_length_c [7.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2H18Se2O17]
_chemical_formula_sum '[Mg8 H72 Se8 O68]'
_cell_volume [1514.1670]
_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 0.0161 0.6208 0.7558 1
Mg Mg1 4 0.4769 0.1497 0.7615 1
H H2 4 0.0911 0.2374 0.8775 1
H H3 4 0.0962 0.1901 0.0562 1
H H4 4 0.1065 0.0050 0.8877 1
H H5 4 0.1254 0.0570 0.0566 1
H H6 4 0.1281 0.6944 0.0720 1
H H7 4 0.1340 0.7353 0.8891 1
H H8 4 0.1499 0.5554 0.0628 1
H H9 4 0.1594 0.5085 0.8866 1
H H10 4 0.2647 0.1790 0.9156 1
H H11 4 0.2877 0.0574 0.7365 1
H H12 4 0.3191 0.6101 0.8854 1
H H13 4 0.3607 0.7383 0.2687 1
H H14 4 0.3680 0.2335 0.9807 1
H H15 4 0.3830 0.0511 0.2694 1
H H16 4 0.4239 0.0178 0.7526 1
H H17 4 0.4466 0.5944 0.0442 1
H H18 4 0.4607 0.7190 0.1495 1
H H19 4 0.4817 0.0732 0.1452 1
Se Se20 4 0.1973 0.1336 0.4218 1
Se Se21 4 0.2341 0.6279 0.4320 1
O O22 4 0.0812 0.0497 0.9241 1
O O23 4 0.0890 0.6979 0.9355 1
O O24 4 0.0956 0.1860 0.2860 1
O O25 4 0.1003 0.1902 0.9202 1
O O26 4 0.1375 0.1050 0.6009 1
O O27 4 0.1419 0.5541 0.9237 1
O O28 4 0.1600 0.5663 0.2959 1
O O29 4 0.1699 0.6389 0.6187 1
O O30 4 0.2202 0.6987 0.3051 1
O O31 4 0.2213 0.0669 0.2939 1
O O32 4 0.3382 0.1730 0.5067 1
O O33 4 0.3596 0.1877 0.9337 1
O O34 4 0.3829 0.0600 0.7777 1
O O35 4 0.3918 0.6103 0.5075 1
O O36 4 0.4102 0.6227 0.9318 1
O O37 4 0.4392 0.7452 0.7274 1
O O38 4 0.4763 0.0506 0.2630 1
] | 3.904 | 0.013 | 0.6118 | 0.0188 |
MP | Ca9In(PO4)7 | data_[Ca54In6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.5097]
_cell_length_b [10.5097]
_cell_length_c [37.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca9In(PO4)7]
_chemical_formula_sum '[Ca54 In6 P42 O168]'
_cell_volume [3599.8234]
_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
[
Ca Ca0 18 0.0425 0.5338 0.6019 1
Ca Ca1 18 0.1866 0.3918 0.8416 1
Ca Ca2 18 0.1870 0.3876 0.7354 1
In In3 6 0.0000 0.0000 0.0005 1
P P4 18 0.0123 0.4892 0.3025 1
P P5 18 0.1591 0.3523 0.5324 1
P P6 6 0.0000 0.0000 0.2311 1
O O7 18 0.0018 0.7262 0.3874 1
O O8 18 0.0266 0.2470 0.1172 1
O O9 18 0.0386 0.5114 0.3428 1
O O10 18 0.0664 0.3847 0.2893 1
O O11 18 0.0855 0.9073 0.0387 1
O O12 18 0.1025 0.4194 0.0468 1
O O13 18 0.1458 0.0100 0.7439 1
O O14 18 0.1501 0.3860 0.4932 1
O O15 18 0.1754 0.0966 0.4608 1
O O16 6 0.0000 0.0000 0.1897 1
] | 4.337 | 0.0 | 0.6377 | 0.0 |
MP | Fe2CoO4 | data_[Fe8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8885]
_cell_length_b [5.9148]
_cell_length_c [8.4344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Fe2CoO4]
_chemical_formula_sum '[Fe8 Co4 O16]'
_cell_volume [293.7617]
_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
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
Co Co2 4 0.0000 0.2500 0.3770 1
O O3 8 0.0000 0.0283 0.7535 1
O O4 8 0.2287 0.2500 0.9861 1
] | 1.232 | 0.055 | 0.3542 | 0.0585 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pban]
_cell_length_a [8.7480]
_cell_length_b [9.8404]
_cell_length_c [3.8788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [50]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [333.9012]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.1740 0.1079 0.3458 1
O O1 4 0.0000 0.1356 0.5000 1
O O2 4 0.1443 0.0000 0.0000 1
O O3 4 0.1998 0.5000 0.5000 1
O O4 4 0.2500 0.2500 0.5000 1
] | 1.382 | 0.792 | 0.3769 | 0.3956 |
MP | As4S5 | data_[As8S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0939]
_cell_length_b [8.4773]
_cell_length_c [8.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [As4S5]
_chemical_formula_sum '[As8 S10]'
_cell_volume [553.1612]
_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
[
As As0 4 0.2625 0.0194 0.6116 1
As As1 2 0.2173 0.2500 0.9776 1
As As2 2 0.4706 0.7500 0.0482 1
S S3 4 0.1182 0.0389 0.8177 1
S S4 4 0.4724 0.5426 0.2250 1
S S5 2 0.2164 0.2500 0.4651 1
] | 1.997 | 0.003 | 0.4548 | 0.0058 |
MP | CrGaMo6(H19O20)2 | data_[Cr1Ga1Mo6H38O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8829]
_cell_length_b [11.4488]
_cell_length_c [11.8274]
_cell_angle_alpha [101.7929]
_cell_angle_beta [96.7092]
_cell_angle_gamma [102.2833]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrGaMo6(H19O20)2]
_chemical_formula_sum '[Cr1 Ga1 Mo6 H38 O40]'
_cell_volume [878.8464]
_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 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.0000 0.5000 0.5000 1
Mo Mo2 2 0.0223 0.9281 0.7089 1
Mo Mo3 2 0.3382 0.2449 0.1796 1
Mo Mo4 2 0.3717 0.1672 0.8950 1
H H5 2 0.0107 0.8114 0.3034 1
H H6 2 0.0222 0.3075 0.5816 1
H H7 2 0.0267 0.3516 0.3019 1
H H8 2 0.0353 0.2338 0.9785 1
H H9 2 0.0744 0.5439 0.7394 1
H H10 2 0.0980 0.4516 0.8861 1
H H11 2 0.1462 0.6317 0.0082 1
H H12 2 0.1694 0.7133 0.1391 1
H H13 2 0.2240 0.8148 0.3761 1
H H14 2 0.2499 0.3802 0.5751 1
H H15 2 0.2824 0.9829 0.1618 1
H H16 2 0.2976 0.9112 0.9147 1
H H17 2 0.3164 0.5210 0.8742 1
H H18 2 0.3528 0.6598 0.5851 1
H H19 2 0.3577 0.5982 0.4464 1
H H20 2 0.4050 0.1100 0.5108 1
H H21 2 0.4496 0.0814 0.6336 1
H H22 2 0.4637 0.5654 0.2759 1
H H23 2 0.4807 0.2934 0.6461 1
O O24 2 0.0068 0.5668 0.6701 1
O O25 2 0.0721 0.6668 0.0691 1
O O26 2 0.0908 0.2292 0.2498 1
O O27 2 0.0928 0.7601 0.3349 1
O O28 2 0.1063 0.3610 0.5359 1
O O29 2 0.1187 0.1774 0.0028 1
O O30 2 0.1431 0.1067 0.7651 1
O O31 2 0.1680 0.0669 0.3995 1
O O32 2 0.1774 0.5289 0.8712 1
O O33 2 0.1878 0.0371 0.1519 1
O O34 2 0.2102 0.9664 0.8995 1
O O35 2 0.2114 0.8869 0.6377 1
O O36 2 0.2786 0.5955 0.5127 1
O O37 2 0.3730 0.3979 0.1690 1
O O38 2 0.4174 0.3206 0.8892 1
O O39 2 0.4346 0.8879 0.1680 1
O O40 2 0.4852 0.3810 0.6451 1
O O41 2 0.4873 0.1798 0.0586 1
O O42 2 0.4899 0.7498 0.6982 1
O O43 2 0.4955 0.1406 0.5874 1
] | 3.42 | 0.015 | 0.5796 | 0.021 |
MP | Sm2Cu(SeO3)4 | data_[Sm4Cu2Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8180]
_cell_length_b [7.0375]
_cell_length_c [8.2578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2Cu(SeO3)4]
_chemical_formula_sum '[Sm4 Cu2 Se8 O24]'
_cell_volume [590.9675]
_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 4 0.4157 0.1626 0.2608 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.1349 0.1722 0.3760 1
Se Se3 4 0.3166 0.6768 0.3653 1
O O4 4 0.0582 0.1085 0.8229 1
O O5 4 0.1517 0.1179 0.1767 1
O O6 4 0.3000 0.2218 0.4688 1
O O7 4 0.3444 0.6131 0.5741 1
O O8 4 0.3933 0.5069 0.2791 1
O O9 4 0.4435 0.6542 0.9106 1
] | 0.52 | 0.0 | 0.2104 | 0.0 |
MP | LaMgAl11O19 | data_[La2Mg2Al22O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6437]
_cell_length_b [5.6437]
_cell_length_c [22.2844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LaMgAl11O19]
_chemical_formula_sum '[La2 Mg2 Al22 O38]'
_cell_volume [614.7005]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.7511 1
Mg Mg1 2 0.3333 0.6667 0.0267 1
Al Al2 6 0.1661 0.3322 0.6074 1
Al Al3 6 0.1682 0.3365 0.8916 1
Al Al4 2 0.0000 0.0000 0.0029 1
Al Al5 2 0.0000 0.0000 0.2373 1
Al Al6 2 0.3333 0.6667 0.1885 1
Al Al7 2 0.3333 0.6667 0.3095 1
Al Al8 2 0.3333 0.6667 0.4742 1
O O9 6 0.0097 0.5048 0.8475 1
O O10 6 0.0152 0.5076 0.6516 1
O O11 6 0.1481 0.2961 0.0565 1
O O12 6 0.1567 0.3134 0.4489 1
O O13 6 0.1808 0.3616 0.2491 1
O O14 2 0.0000 0.0000 0.1538 1
O O15 2 0.0000 0.0000 0.3541 1
O O16 2 0.3333 0.6667 0.5562 1
O O17 2 0.3333 0.6667 0.9377 1
] | 4.213 | 0.0 | 0.6305 | 0.0 |
MP | KCePCO7 | data_[K2Ce2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
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 [5.8184]
_cell_length_b [7.0923]
_cell_length_c [10.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KCePCO7]
_chemical_formula_sum '[K2 Ce2 P2 C2 O14]'
_cell_volume [420.6597]
_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 0.2490 0.5431 0.7812 1
Ce Ce1 2 0.2187 0.7250 0.3497 1
P P2 2 0.2812 0.2328 0.4354 1
C C3 2 0.2744 0.7676 0.0841 1
O O4 2 0.0693 0.7616 0.1417 1
O O5 2 0.1368 0.2456 0.5635 1
O O6 2 0.2174 0.0524 0.3574 1
O O7 2 0.2302 0.4090 0.3498 1
O O8 2 0.3058 0.7768 0.9646 1
O O9 2 0.4463 0.7609 0.1735 1
O O10 2 0.4581 0.7273 0.5272 1
] | 1.184 | 0.032 | 0.3465 | 0.0383 |
MP | PbCNO6 | data_[Pb4C4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2646]
_cell_length_b [8.0836]
_cell_length_c [6.2087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PbCNO6]
_chemical_formula_sum '[Pb4 C4 N4 O24]'
_cell_volume [498.7751]
_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 0.2686 0.0789 0.0058 1
C C1 4 0.4560 0.0490 0.5670 1
N N2 4 0.1688 0.7042 0.8011 1
O O3 4 0.0917 0.6849 0.3431 1
O O4 4 0.1261 0.5572 0.7650 1
O O5 4 0.1666 0.1897 0.6354 1
O O6 4 0.2874 0.7411 0.7935 1
O O7 4 0.3662 0.1406 0.4467 1
O O8 4 0.4799 0.0280 0.7733 1
] | 0.023 | 0.397 | 0.0205 | 0.2535 |
MP | Ca2MnSbO6 | data_[Ca4Mn2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5558]
_cell_length_b [5.7109]
_cell_length_c [9.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2MnSbO6]
_chemical_formula_sum '[Ca4 Mn2 Sb2 O12]'
_cell_volume [242.4774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2607 0.0514 0.2510 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1489 0.0330 0.7437 1
O O4 4 0.2576 0.6948 0.5489 1
O O5 4 0.3546 0.2098 0.5480 1
] | 0.82 | 0.013 | 0.2801 | 0.0188 |
MP | CaCu3(SnO3)4 | data_[Ca2Cu6Sn8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.7667]
_cell_length_b [7.7667]
_cell_length_c [7.7667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CaCu3(SnO3)4]
_chemical_formula_sum '[Ca2 Cu6 Sn8 O24]'
_cell_volume [468.4960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Cu Cu1 6 0.0000 0.0000 0.5000 1
Sn Sn2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.3071 0.1696 1
] | 0.4 | 0.065 | 0.1766 | 0.0667 |
MP | Ag2BiO3 | data_[Ag8Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [6.1604]
_cell_length_b [6.3498]
_cell_length_c [9.7676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Ag2BiO3]
_chemical_formula_sum '[Ag8 Bi4 O12]'
_cell_volume [382.0813]
_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 0.0295 0.2485 0.2520 1
Ag Ag1 4 0.2466 0.4996 0.9964 1
Bi Bi2 2 0.0000 0.0000 0.8967 1
Bi Bi3 2 0.0000 0.5000 0.6042 1
O O4 4 0.1089 0.7769 0.7449 1
O O5 4 0.1767 0.8162 0.0584 1
O O6 4 0.1947 0.6806 0.4329 1
] | 0.387 | 0.0 | 0.1727 | 0.0 |
MP | NdAl3(PbO4)2 | data_[Nd4Al12Pb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [9.6327]
_cell_length_b [9.6327]
_cell_length_c [9.6327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [NdAl3(PbO4)2]
_chemical_formula_sum '[Nd4 Al12 Pb8 O32]'
_cell_volume [893.8058]
_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 0.2500 0.2500 0.7500 1
Al Al1 12 0.0000 0.2500 0.5000 1
Pb Pb2 8 0.1328 0.1328 0.1328 1
O O3 24 0.0137 0.3436 0.6564 1
O O4 8 0.1092 0.1092 0.8908 1
] | 3.106 | 0.0 | 0.5565 | 0.0 |
MP | FePO4 | data_[Fe2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2440]
_cell_length_b [5.2525]
_cell_length_c [6.3864]
_cell_angle_alpha [86.3213]
_cell_angle_beta [73.2103]
_cell_angle_gamma [68.8267]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe2 P2 O8]'
_cell_volume [156.8808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2562 0.2029 0.7070 1
P P1 2 0.1317 0.1746 0.2284 1
O O2 2 0.0545 0.9213 0.2165 1
O O3 2 0.1338 0.5850 0.6473 1
O O4 2 0.2713 0.2557 0.0011 1
O O5 2 0.3554 0.0976 0.3668 1
] | 1.356 | 0.0 | 0.3731 | 0.0 |
MP | HAuO2 | data_[H2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.1028]
_cell_length_b [7.3529]
_cell_length_c [4.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HAuO2]
_chemical_formula_sum '[H2 Au2 O4]'
_cell_volume [104.4095]
_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
[
H H0 2 0.0000 0.2548 0.3211 1
Au Au1 2 0.0000 0.7569 0.2893 1
O O2 2 0.0000 0.1675 0.0476 1
O O3 2 0.0000 0.3257 0.5283 1
] | 1.29 | 0.026 | 0.3632 | 0.0325 |
MP | LiYMg14O16 | data_[Li1Y1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6309]
_cell_length_b [8.6309]
_cell_length_c [4.3204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiYMg14O16]
_chemical_formula_sum '[Li1 Y1 Mg14 O16]'
_cell_volume [321.8381]
_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 0.5000 0.5000 0.0000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2648 0.5000 1
Mg Mg3 4 0.2586 0.5000 0.5000 1
Mg Mg4 4 0.2618 0.2618 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
O O6 4 0.0000 0.2585 0.0000 1
O O7 4 0.2428 0.5000 0.0000 1
O O8 4 0.2481 0.2481 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 3.841 | 0.046 | 0.6078 | 0.0509 |
MP | La3Nd(GaO3)4 | data_[La6Nd2Ga8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.5001]
_cell_length_b [5.5839]
_cell_length_c [9.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [La3Nd(GaO3)4]
_chemical_formula_sum '[La6 Nd2 Ga8 O24]'
_cell_volume [482.5415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2495 0.8750 0.7490 1
La La1 2 0.0000 0.8759 0.0000 1
Nd Nd2 2 0.0000 0.3740 0.5000 1
Ga Ga3 4 0.1248 0.3752 0.8744 1
Ga Ga4 4 0.1250 0.8749 0.3755 1
O O5 4 0.0002 0.5887 0.2871 1
O O6 4 0.0002 0.0900 0.2157 1
O O7 4 0.2481 0.3073 0.7477 1
O O8 4 0.2495 0.6588 0.9660 1
O O9 4 0.2496 0.6589 0.5337 1
O O10 2 0.0000 0.4430 0.0000 1
O O11 2 0.0000 0.9496 0.5000 1
] | 3.454 | 0.048 | 0.582 | 0.0526 |
MP | Li3VO3F | data_[Li24V8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4864]
_cell_length_b [8.0856]
_cell_length_c [9.4460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3VO3F]
_chemical_formula_sum '[Li24 V8 O24 F8]'
_cell_volume [579.3453]
_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 0.0621 0.1258 0.1246 1
Li Li1 8 0.0706 0.3766 0.6384 1
Li Li2 8 0.1939 0.3682 0.3781 1
V V3 8 0.1768 0.1168 0.8781 1
O O4 8 0.0577 0.1280 0.6399 1
O O5 8 0.1948 0.1055 0.3816 1
O O6 8 0.1994 0.3587 0.8860 1
F F7 8 0.0694 0.3756 0.1326 1
] | 2.041 | 0.052 | 0.4596 | 0.056 |
MP | Mg3Te4O11 | data_[Mg6Te8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2009]
_cell_length_b [8.2989]
_cell_length_c [8.9205]
_cell_angle_alpha [65.3646]
_cell_angle_beta [70.2119]
_cell_angle_gamma [75.7974]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3Te4O11]
_chemical_formula_sum '[Mg6 Te8 O22]'
_cell_volume [515.3964]
_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 0.0231 0.8139 0.3484 1
Mg Mg1 2 0.4104 0.0140 0.3538 1
Mg Mg2 2 0.4477 0.6982 0.1066 1
Te Te3 2 0.1832 0.3718 0.2197 1
Te Te4 2 0.1967 0.1011 0.9469 1
Te Te5 2 0.2409 0.7272 0.7732 1
Te Te6 2 0.2974 0.4602 0.5483 1
O O7 2 0.0774 0.3766 0.6649 1
O O8 2 0.1223 0.9961 0.8296 1
O O9 2 0.1620 0.1620 0.4306 1
O O10 2 0.2150 0.7062 0.4797 1
O O11 2 0.2383 0.8906 0.1346 1
O O12 2 0.3014 0.4893 0.2912 1
O O13 2 0.3160 0.6289 0.9743 1
O O14 2 0.3375 0.4835 0.7571 1
O O15 2 0.3663 0.2241 0.1216 1
O O16 2 0.4255 0.8572 0.6067 1
O O17 2 0.4315 0.1250 0.8023 1
] | 2.831 | 0.074 | 0.5345 | 0.0737 |
MP | Ti2O3 | data_[Ti4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1481]
_cell_length_b [3.0019]
_cell_length_c [7.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti2O3]
_chemical_formula_sum '[Ti4 O6]'
_cell_volume [111.4488]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1590 0.2500 0.6578 1
Ti Ti1 2 0.2686 0.2500 0.0225 1
O O2 2 0.0590 0.7500 0.8459 1
O O3 2 0.2136 0.7500 0.5042 1
O O4 2 0.4854 0.7500 0.1691 1
] | 0.178 | 0.117 | 0.0993 | 0.1046 |
MP | HfN2 | data_[Hf4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.1282]
_cell_length_b [5.1282]
_cell_length_c [5.1282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [HfN2]
_chemical_formula_sum '[Hf4 N8]'
_cell_volume [134.8628]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
N N1 8 0.0853 0.5853 0.9147 1
] | 1.188 | 0.415 | 0.3471 | 0.2612 |
MP | H3S | data_[H48S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [12.6155]
_cell_length_b [12.9453]
_cell_length_c [5.2823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [H3S]
_chemical_formula_sum '[H48 S16]'
_cell_volume [862.6540]
_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
[
H H0 16 0.1678 0.1665 0.2480 1
H H1 8 0.0000 0.0000 0.1791 1
H H2 8 0.0297 0.5000 0.2500 1
H H3 8 0.1526 0.3082 0.0000 1
H H4 8 0.1863 0.3426 0.5000 1
S S5 8 0.1043 0.2147 0.0000 1
S S6 8 0.2202 0.1059 0.5000 1
] | 3.844 | 0.095 | 0.608 | 0.0893 |
MP | LiAg2Sb | data_[Li2Ag4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6690]
_cell_length_b [11.3192]
_cell_length_c [16.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAg2Sb]
_chemical_formula_sum '[Li2 Ag4 Sb2]'
_cell_volume [1933.4305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.2472 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.5000 0.5000 1
] | 0.317 | 1.43 | 0.1505 | 0.5537 |
MP | Li4V2Si3O10 | data_[Li16V8Si12O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1776]
_cell_length_b [5.6000]
_cell_length_c [17.0702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4V2Si3O10]
_chemical_formula_sum '[Li16 V8 Si12 O40]'
_cell_volume [865.3872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1864 0.3937 0.2312 1
Li Li1 8 0.2475 0.0770 0.4479 1
V V2 8 0.0995 0.1033 0.0835 1
Si Si3 8 0.0620 0.4019 0.9005 1
Si Si4 4 0.0000 0.1112 0.7500 1
O O5 8 0.0656 0.1623 0.9562 1
O O6 8 0.0979 0.3020 0.8128 1
O O7 8 0.1013 0.4718 0.1150 1
O O8 8 0.1195 0.0432 0.2115 1
O O9 8 0.1964 0.4145 0.4333 1
] | 1.389 | 0.06 | 0.378 | 0.0626 |
MP | Rb2Nb2P2S11 | data_[Rb4Nb4P4S22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1349]
_cell_length_b [7.1477]
_cell_length_c [18.8836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2Nb2P2S11]
_chemical_formula_sum '[Rb4 Nb4 P4 S22]'
_cell_volume [952.2226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2275 0.2500 0.5077 1
Rb Rb1 2 0.2517 0.2500 0.9961 1
Nb Nb2 4 0.3027 0.0491 0.2445 1
P P3 2 0.2081 0.7500 0.3735 1
P P4 2 0.3127 0.7500 0.1076 1
S S5 4 0.0617 0.5165 0.3331 1
S S6 4 0.4800 0.5222 0.1425 1
S S7 2 0.0640 0.2500 0.1872 1
S S8 2 0.1086 0.7500 0.1749 1
S S9 2 0.2298 0.7500 0.0022 1
S S10 2 0.2629 0.7500 0.4810 1
S S11 2 0.4002 0.7500 0.7327 1
S S12 2 0.4392 0.2500 0.3461 1
S S13 2 0.4541 0.7500 0.3240 1
] | 1.119 | 0.0 | 0.3357 | 0.0 |
MP | P2WO8 | data_[P8W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_12_12_1]
_cell_length_a [5.2559]
_cell_length_b [11.1257]
_cell_length_c [11.2537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [P2WO8]
_chemical_formula_sum '[P8 W4 O32]'
_cell_volume [658.0606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2454 0.9041 0.5390 1
P P1 4 0.2497 0.8612 0.1557 1
W W2 4 0.2497 0.4008 0.1588 1
O O3 4 0.0007 0.9362 0.4705 1
O O4 4 0.0061 0.1632 0.7329 1
O O5 4 0.0214 0.0667 0.9609 1
O O6 4 0.0274 0.8361 0.2465 1
O O7 4 0.2321 0.8037 0.0395 1
O O8 4 0.2448 0.0091 0.1504 1
O O9 4 0.2453 0.5448 0.2159 1
O O10 4 0.2461 0.7773 0.5844 1
] | 2.366 | 0.005 | 0.4929 | 0.0088 |
MP | XeF3 | data_[Xe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8559]
_cell_length_b [7.4661]
_cell_length_c [6.5784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [XeF3]
_chemical_formula_sum '[Xe4 F12]'
_cell_volume [336.3575]
_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
[
Xe Xe0 2 0.0000 0.0000 0.0000 1
Xe Xe1 2 0.5000 0.0000 0.5000 1
F F2 4 0.1711 0.1904 0.1554 1
F F3 4 0.2296 0.6124 0.0175 1
F F4 4 0.4942 0.0803 0.7968 1
] | 2.627 | 0.0 | 0.517 | 0.0 |
MP | PrBi2BrO4 | data_[Pr1Bi2Br1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9935]
_cell_length_b [3.9935]
_cell_length_c [9.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrBi2BrO4]
_chemical_formula_sum '[Pr1 Bi2 Br1 O4]'
_cell_volume [150.9525]
_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
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2719 1
Br Br2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1572 1
] | 1.227 | 0.0 | 0.3534 | 0.0 |
MP | RbCaBr3 | data_[Rb2Ca2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1201]
_cell_length_b [8.1238]
_cell_length_c [5.7404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbCaBr3]
_chemical_formula_sum '[Rb2 Ca2 Br6]'
_cell_volume [378.6709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0016 0.0000 0.0019 1
Ca Ca1 2 0.0049 0.5000 0.5170 1
Br Br2 4 0.2530 0.2514 0.5142 1
Br Br3 2 0.4923 0.0000 0.0160 1
] | 4.072 | 0.024 | 0.6221 | 0.0305 |
MP | PrIn2Cl5 | data_[Pr4In8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0088]
_cell_length_b [8.8960]
_cell_length_c [8.2336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrIn2Cl5]
_chemical_formula_sum '[Pr4 In8 Cl20]'
_cell_volume [952.8440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0059 0.2500 0.4254 1
In In1 8 0.1697 0.0087 0.9424 1
Cl Cl2 8 0.0707 0.5441 0.3318 1
Cl Cl3 4 0.0069 0.2500 0.0806 1
Cl Cl4 4 0.1872 0.2500 0.6082 1
Cl Cl5 4 0.2047 0.7500 0.6543 1
] | 2.776 | 0.002 | 0.5299 | 0.0042 |
MP | LiMnSbO4 | data_[Li4Mn4Sb4O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.2591]
_cell_length_b [6.2591]
_cell_length_c [8.7182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiMnSbO4]
_chemical_formula_sum '[Li4 Mn4 Sb4 O16]'
_cell_volume [341.5517]
_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 0.2887 0.5000 0.7500 1
Mn Mn1 4 0.2525 0.7475 0.3750 1
Sb Sb2 4 0.0000 0.2654 0.5000 1
O O3 8 0.0206 0.2272 0.7324 1
O O4 8 0.2350 0.4694 0.4973 1
] | 2.014 | 0.0 | 0.4567 | 0.0 |
MP | YTa7O19 | data_[Y2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2664]
_cell_length_b [6.2664]
_cell_length_c [20.1136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [YTa7O19]
_chemical_formula_sum '[Y2 Ta14 O38]'
_cell_volume [684.0091]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.6667 0.3333 0.5000 1
Ta Ta1 12 0.3332 0.0269 0.1554 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0862 0.4194 0.6533 1
O O4 12 0.2883 0.0497 0.0557 1
O O5 6 0.3758 0.0826 0.2500 1
O O6 4 0.0000 0.0000 0.1665 1
O O7 4 0.6667 0.3333 0.1310 1
] | 3.15 | 0.014 | 0.5598 | 0.0199 |
MP | K2Ta3Cl9 | data_[K8Ta12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2274]
_cell_length_b [16.9315]
_cell_length_c [9.7412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ta3Cl9]
_chemical_formula_sum '[K8 Ta12 Cl36]'
_cell_volume [1528.4743]
_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 0.1103 0.3395 0.8258 1
Ta Ta1 8 0.1322 0.0856 0.6383 1
Ta Ta2 4 0.1182 0.0000 0.3735 1
Cl Cl3 8 0.0177 0.1022 0.8145 1
Cl Cl4 8 0.1973 0.3053 0.1798 1
Cl Cl5 8 0.2018 0.3967 0.4858 1
Cl Cl6 4 0.0000 0.2050 0.5000 1
Cl Cl7 4 0.1819 0.5000 0.1714 1
Cl Cl8 4 0.2318 0.5000 0.7844 1
] | 1.454 | 0.0 | 0.3872 | 0.0 |
MP | Ge2C2(SeF2)3 | data_[Ge32C32Se48F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [16.4430]
_cell_length_b [16.4430]
_cell_length_c [16.4430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ge2C2(SeF2)3]
_chemical_formula_sum '[Ge32 C32 Se48 F96]'
_cell_volume [4445.7422]
_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
[
Ge Ge0 32 0.0769 0.0769 0.9231 1
Se Se1 48 0.0000 0.0000 0.1727 1
C C2 32 0.1009 0.1009 0.3991 1
F F3 96 0.0204 0.1150 0.3850 1
] | 2.424 | 0.267 | 0.4985 | 0.1922 |
MP | BaCa2(SiO3)3 | data_[Ba2Ca4Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7642]
_cell_length_b [6.8652]
_cell_length_c [9.7213]
_cell_angle_alpha [88.3525]
_cell_angle_beta [69.9574]
_cell_angle_gamma [77.7370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCa2(SiO3)3]
_chemical_formula_sum '[Ba2 Ca4 Si6 O18]'
_cell_volume [413.9358]
_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 0.1671 0.9482 0.1522 1
Ca Ca1 2 0.2262 0.4367 0.8280 1
Ca Ca2 2 0.2773 0.7161 0.4885 1
Si Si3 2 0.2300 0.2363 0.4802 1
Si Si4 2 0.2926 0.4404 0.1945 1
Si Si5 2 0.3779 0.9025 0.7757 1
O O6 2 0.0352 0.1458 0.5849 1
O O7 2 0.1391 0.3630 0.3539 1
O O8 2 0.1529 0.5078 0.0894 1
O O9 2 0.2288 0.0997 0.8741 1
O O10 2 0.2349 0.7662 0.7358 1
O O11 2 0.3369 0.3724 0.5558 1
O O12 2 0.4020 0.6116 0.2314 1
O O13 2 0.4238 0.0467 0.3722 1
O O14 2 0.4822 0.2290 0.1237 1
] | 4.585 | 0.006 | 0.6515 | 0.0101 |
MP | Cs2TlMoF6 | data_[Cs8Tl4Mo4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.6178]
_cell_length_b [9.6178]
_cell_length_c [9.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlMoF6]
_chemical_formula_sum '[Cs8 Tl4 Mo4 F24]'
_cell_volume [889.6770]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2192 1
] | 3.886 | 0.0 | 0.6107 | 0.0 |
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