Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 3
16
| CIF
stringlengths 842
1.72k
| Condition Vector
stringlengths 195
239
|
|---|---|---|---|---|
COD
|
1560896
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.8980]
_cell_length_b [8.7650]
_cell_length_c [8.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1007.0580]
_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 4 0.0000 0.2228 0.8100 1.0
P P1 8 0.1650 0.2634 0.4507 1.0
P P2 4 0.0000 0.1852 0.2456 1.0
P P3 4 0.1721 0.5000 0.0000 1.0
P P4 4 0.2020 0.0000 0.0000 1.0
O O5 8 0.0945 0.2847 0.3115 1.0
O O6 8 0.1135 0.2724 0.5953 1.0
O O7 8 0.1172 0.4190 0.8817 1.0
O O8 8 0.1478 0.0871 0.8833 1.0
O O9 8 0.2193 0.1097 0.4153 1.0
O O10 8 0.2476 0.3869 0.4187 1.0
O O11 4 0.0000 0.0315 0.3127 1.0
O O12 4 0.0000 0.2080 0.0825 1.0
]
|
[0.273,0.317,0.416,0.674,0.221,0.477,0.753,0.707,0.869,0.45,0.581,0.713,0.993,0.679,0.885,0.34,0.22,0.27,0.572,0.263,1.0,0.832,0.66,0.653,0.651,0.563,0.533,0.473,0.463,0.458,0.441,0.403,0.374,0.347,0.342,0.326,0.314,0.311,0.297,0.294]
|
COD
|
2242256
|
NaO4Tc
|
data_[Na4Tc4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.2945]
_cell_length_b [5.2945]
_cell_length_c [11.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaTcO4]
_chemical_formula_sum '[Na4 Tc4 O16]'
_cell_volume [329.2887]
_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
[
Na Na0 4 0.0000 0.0000 0.5000 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
O O2 16 0.1292 0.2356 0.9176 1.0
]
|
[0.586,0.983,0.649,0.703,0.924,0.882,0.828,0.611,0.315,0.64,0.982,0.982,0.761,0.958,0.735,0.651,0.757,0.929,-100,-100,1.0,0.701,0.626,0.481,0.446,0.422,0.366,0.305,0.287,0.287,0.236,0.205,0.177,0.091,0.06,0.041,0.039,0.004,-100,-100]
|
COD
|
1529380
|
B2Mn5NiO10
|
data_[Mn10Ni2B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.1790]
_cell_length_b [12.3440]
_cell_length_c [3.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Mn5Ni(BO5)2]
_chemical_formula_sum '[Mn10 Ni2 B4 O20]'
_cell_volume [340.0300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2402 0.1154 0.5000 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
Mn Mn2 2 0.0000 0.5000 0.5000 1.0
Mn Mn3 4 0.0027 0.2803 0.0000 0.5
Ni Ni4 4 0.0027 0.2803 0.0000 0.5
B B5 4 0.2225 0.8618 0.5000 1.0
O O6 4 0.1067 0.1436 0.0000 1.0
O O7 4 0.1128 0.5796 0.0000 1.0
O O8 4 0.1272 0.3584 0.5000 1.0
O O9 4 0.1449 0.7642 0.5000 1.0
O O10 4 0.1477 0.9582 0.5000 1.0
]
|
[0.841,0.159,0.692,0.891,0.937,0.861,0.444,0.957,0.321,0.476,0.923,0.686,0.736,0.765,0.931,0.397,0.886,0.229,0.732,0.942,1.0,0.678,0.574,0.527,0.404,0.376,0.2,0.184,0.164,0.163,0.147,0.12,0.12,0.119,0.118,0.117,0.1,0.091,0.076,0.074]
|
COD
|
2012921
|
Nd2Te3
|
data_[Nd8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1856]
_cell_length_b [4.3869]
_cell_length_c [11.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2Te3]
_chemical_formula_sum '[Nd8 Te12]'
_cell_volume [634.4652]
_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 0.0153 0.2500 0.3125 1.0
Nd Nd1 4 0.1960 0.2500 0.0007 1.0
Te Te2 4 0.0438 0.7500 0.1236 1.0
Te Te3 4 0.1196 0.2500 0.5569 1.0
Te Te4 4 0.2260 0.7500 0.8000 1.0
]
|
[0.166,0.334,0.842,0.257,0.864,0.735,0.57,0.343,0.638,0.35,0.398,0.776,0.718,0.991,0.812,0.93,0.597,0.407,0.632,0.495,1.0,0.483,0.464,0.382,0.313,0.257,0.253,0.195,0.192,0.189,0.186,0.183,0.173,0.17,0.168,0.166,0.159,0.158,0.154,0.152]
|
COD
|
2012675
|
CuH4O4P2
|
data_[Cu2P4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.6738]
_cell_length_b [5.4133]
_cell_length_c [7.1954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CuP2(HO)4]
_chemical_formula_sum '[Cu2 P4 H8 O8]'
_cell_volume [259.9502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.5000 0.0000 1.0
P P1 2 0.2500 0.0000 0.8524 1.0
P P2 2 0.2500 0.5000 0.3669 1.0
H H3 4 0.0860 0.0000 0.7410 1.0
H H4 4 0.2500 0.2920 0.4840 1.0
O O5 4 0.0560 0.5000 0.2659 1.0
O O6 4 0.2500 0.2382 0.9638 1.0
]
|
[0.297,0.771,0.147,0.137,0.443,0.611,0.422,0.762,0.397,0.416,0.688,0.626,0.499,0.331,0.45,0.924,0.648,0.272,0.842,0.61,1.0,0.84,0.839,0.78,0.772,0.705,0.69,0.541,0.533,0.527,0.493,0.454,0.428,0.394,0.35,0.316,0.298,0.287,0.287,0.285]
|
COD
|
2011948
|
RbSb
|
data_[Rb8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3566]
_cell_length_b [7.1341]
_cell_length_c [13.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSb]
_chemical_formula_sum '[Rb8 Sb8]'
_cell_volume [659.8635]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2586 0.6699 0.9702 1.0
Rb Rb1 4 0.2859 0.0973 0.1663 1.0
Sb Sb2 4 0.1708 0.1697 0.8708 1.0
Sb Sb3 4 0.1711 0.5969 0.2159 1.0
]
|
[0.277,0.387,0.906,0.561,0.345,0.478,0.324,0.411,0.324,0.48,0.385,0.345,0.556,0.387,0.754,0.593,0.42,0.573,0.768,0.682,1.0,0.562,0.517,0.513,0.48,0.433,0.427,0.422,0.422,0.376,0.36,0.356,0.314,0.29,0.29,0.29,0.287,0.268,0.266,0.256]
|
COD
|
2104043
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
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 [5.2976]
_cell_length_b [6.5230]
_cell_length_c [6.6070]
_cell_angle_alpha [84.6300]
_cell_angle_beta [77.7200]
_cell_angle_gamma [77.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [217.7289]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2417 0.1963 0.3004 1.0
Ti Ti1 2 0.2578 0.5976 0.9047 1.0
Si Si2 2 0.2410 0.1223 0.7949 1.0
Si Si3 2 0.2581 0.6992 0.3856 1.0
O O4 2 0.0133 0.1400 0.6576 1.0
O O5 2 0.1478 0.3062 0.9597 1.0
O O6 2 0.1943 0.6063 0.6183 1.0
O O7 2 0.3029 0.8880 0.8928 1.0
O O8 2 0.3542 0.5346 0.2013 1.0
O O9 2 0.4825 0.8450 0.3598 1.0
]
|
[0.741,0.733,0.625,0.624,0.628,0.827,0.826,0.851,0.859,0.831,0.926,0.784,0.735,0.742,0.398,0.701,0.682,0.401,0.683,0.338,1.0,0.972,0.691,0.664,0.644,0.64,0.633,0.623,0.599,0.582,0.572,0.555,0.553,0.542,0.532,0.532,0.524,0.518,0.491,0.477]
|
COD
|
2214424
|
B2BeNa2O5
|
data_[Na8Be4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
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 [5.8117]
_cell_length_b [8.1666]
_cell_length_c [8.9830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2BeB2O5]
_chemical_formula_sum '[Na8 Be4 B8 O20]'
_cell_volume [420.2981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0139 0.3064 0.0739 1.0
Be Be1 4 0.0000 0.2900 0.7500 1.0
B B2 8 0.1656 0.0068 0.6775 1.0
O O3 8 0.1557 0.1712 0.6585 1.0
O O4 8 0.1686 0.4107 0.8707 1.0
O O5 4 0.0000 0.0738 0.2500 1.0
]
|
[0.607,0.942,0.923,0.907,0.629,0.803,0.452,0.987,0.531,0.546,0.923,0.613,0.629,0.783,0.682,0.772,0.68,0.723,0.506,0.755,1.0,0.56,0.511,0.482,0.474,0.343,0.33,0.316,0.315,0.272,0.268,0.254,0.244,0.233,0.226,0.211,0.208,0.202,0.195,0.167]
|
COD
|
2014305
|
FeH6O6P3
|
data_[Fe6P18H36O36]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.2800]
_cell_length_b [11.2800]
_cell_length_c [9.6375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeP3(HO)6]
_chemical_formula_sum '[Fe6 P18 H36 O36]'
_cell_volume [1061.9724]
_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
[
Fe Fe0 3 0.0000 0.0000 0.0000 1.0
Fe Fe1 3 0.0000 0.0000 0.5000 1.0
P P2 18 0.0127 0.8121 0.2446 1.0
H H3 18 0.0113 0.3617 0.4197 1.0
H H4 18 0.0753 0.5147 0.8937 1.0
O O5 18 0.0320 0.1596 0.6178 1.0
O O6 18 0.0505 0.1648 0.8827 1.0
]
|
[0.287,0.471,0.563,0.534,0.941,0.46,0.495,0.622,0.96,0.738,0.853,0.731,0.974,0.765,0.701,0.858,0.779,0.712,0.939,0.565,1.0,0.9,0.897,0.86,0.835,0.782,0.775,0.666,0.628,0.549,0.475,0.414,0.379,0.307,0.292,0.28,0.25,0.244,0.241,0.21]
|
COD
|
2201833
|
Cs3O14Ta5
|
data_[Cs12Ta20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.4283]
_cell_length_b [26.2190]
_cell_length_c [7.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Cs3Ta5O14]
_chemical_formula_sum '[Cs12 Ta20 O56]'
_cell_volume [1439.5683]
_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 0.1565 0.3805 0.5000 1.0
Cs Cs1 4 0.1591 0.2915 0.0000 1.0
Cs Cs2 4 0.2408 0.0223 0.5000 1.0
Ta Ta3 8 0.1607 0.1518 0.2549 1.0
Ta Ta4 4 0.0741 0.5546 0.0000 1.0
Ta Ta5 4 0.0899 0.9429 0.0000 1.0
Ta Ta6 4 0.0997 0.7538 0.5000 1.0
O O7 8 0.0267 0.9110 0.2075 1.0
O O8 8 0.0439 0.8039 0.3118 1.0
O O9 8 0.1592 0.5979 0.1915 1.0
O O10 8 0.1626 0.7009 0.3059 1.0
O O11 4 0.0000 0.5000 0.1740 1.0
O O12 4 0.1326 0.1671 0.0000 1.0
O O13 4 0.1448 0.2718 0.5000 1.0
O O14 4 0.1554 0.1250 0.5000 1.0
O O15 4 0.1597 0.0162 0.0000 1.0
O O16 4 0.1719 0.4189 0.0000 1.0
]
|
[0.15,0.758,0.777,0.491,0.302,0.553,0.865,0.932,0.075,0.545,0.563,0.86,0.504,0.528,0.309,0.568,0.587,0.76,0.832,0.585,1.0,0.73,0.581,0.549,0.529,0.519,0.508,0.495,0.483,0.473,0.463,0.454,0.406,0.401,0.392,0.389,0.381,0.378,0.375,0.371]
|
COD
|
2016940
|
F2O3TeTi
|
data_[Ti8Te8O24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3917]
_cell_length_b [16.3690]
_cell_length_c [6.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiTeO3F2]
_chemical_formula_sum '[Ti8 Te8 O24 F16]'
_cell_volume [785.0865]
_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
[
Ti Ti0 8 0.1123 0.1306 0.7526 1.0
Te Te1 8 0.1396 0.6356 0.7715 1.0
O O2 8 0.0519 0.1398 0.0401 1.0
O O3 8 0.1719 0.1321 0.4639 1.0
O O4 4 0.1477 0.7500 0.7243 1.0
O O5 8 0.1374 0.6355 0.3215 0.5
F F6 8 0.1374 0.6355 0.3215 0.5
F F7 8 0.1105 0.0200 0.7690 1.0
F F8 4 0.1149 0.2500 0.7442 1.0
]
|
[0.12,0.241,0.871,0.667,0.683,0.64,0.882,0.562,0.605,0.434,0.788,0.917,0.364,0.532,0.701,0.718,0.776,0.356,0.86,0.745,1.0,0.621,0.441,0.391,0.334,0.332,0.328,0.328,0.31,0.295,0.254,0.176,0.172,0.169,0.156,0.155,0.154,0.153,0.133,0.118]
|
COD
|
2105802
|
KLuS2
|
data_[K3Lu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9490]
_cell_length_b [3.9490]
_cell_length_c [21.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KLuS2]
_chemical_formula_sum '[K3 Lu3 S6]'
_cell_volume [295.3749]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1.0
Lu Lu1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2337 1.0
]
|
[0.78,0.815,0.775,0.959,0.874,0.369,0.916,0.53,0.597,0.729,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.811,0.608,0.408,0.402,0.309,0.252,0.229,0.18,0.129,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2010988
|
CsO7P2Ti
|
data_[Cs4Ti4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7247]
_cell_length_b [10.2237]
_cell_length_c [8.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTiP2O7]
_chemical_formula_sum '[Cs4 Ti4 P8 O28]'
_cell_volume [637.0565]
_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 0.1970 0.6992 0.5446 1.0
Ti Ti1 4 0.2389 0.1015 0.7588 1.0
P P2 4 0.1320 0.0947 0.3312 1.0
P P3 4 0.4272 0.1293 0.1825 1.0
O O4 4 0.0063 0.5001 0.2667 1.0
O O5 4 0.0908 0.2336 0.2678 1.0
O O6 4 0.1571 0.0846 0.5153 1.0
O O7 4 0.3206 0.0527 0.2972 1.0
O O8 4 0.3213 0.1038 0.0055 1.0
O O9 4 0.3875 0.5700 0.2747 1.0
O O10 4 0.4368 0.2270 0.7293 1.0
]
|
[0.28,0.672,0.813,0.426,0.839,0.39,0.327,0.413,0.476,0.821,0.326,0.545,0.879,0.794,0.467,0.265,0.633,0.555,0.991,0.383,1.0,0.911,0.828,0.809,0.799,0.732,0.711,0.699,0.652,0.587,0.563,0.553,0.491,0.466,0.465,0.437,0.427,0.412,0.4,0.387]
|
COD
|
2018287
|
C2ClCoNa3O6
|
data_[Na48Co16C32Cl16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.9959]
_cell_length_b [13.9959]
_cell_length_c [13.9959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na3CoC2ClO6]
_chemical_formula_sum '[Na48 Co16 C32 Cl16 O96]'
_cell_volume [2741.5899]
_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
[
Na Na0 48 0.0000 0.0000 0.2243 1.0
Co Co1 16 0.1250 0.1250 0.6250 1.0
C C2 32 0.0922 0.0922 0.4078 1.0
Cl Cl3 16 0.1250 0.1250 0.1250 1.0
O O4 96 0.0218 0.1085 0.3508 1.0
]
|
[0.581,0.775,0.637,0.856,0.498,0.775,0.369,0.244,0.633,0.556,0.122,0.836,0.868,0.725,0.919,0.556,0.738,0.403,0.283,0.655,1.0,0.459,0.453,0.436,0.385,0.379,0.213,0.198,0.169,0.155,0.135,0.094,0.084,0.075,0.062,0.05,0.045,0.043,0.042,0.042]
|
COD
|
2200255
|
Ba4I6O
|
data_[Ba8I12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.8380]
_cell_length_b [10.8380]
_cell_length_c [8.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba4I6O]
_chemical_formula_sum '[Ba8 I12 O2]'
_cell_volume [855.5097]
_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 6 0.2036 0.4072 0.6293 1.0
Ba Ba1 2 0.3333 0.6667 0.0234 1.0
I I2 6 0.0646 0.5323 0.3263 1.0
I I3 6 0.1367 0.2733 0.0135 1.0
O O4 2 0.3333 0.6667 0.7212 1.0
]
|
[0.491,0.763,0.21,0.367,0.656,0.279,0.382,0.491,0.604,0.527,0.824,0.923,0.538,0.886,0.426,0.491,0.466,0.303,0.685,0.77,1.0,0.714,0.676,0.666,0.607,0.603,0.575,0.526,0.487,0.452,0.437,0.421,0.392,0.366,0.365,0.364,0.32,0.319,0.319,0.315]
|
COD
|
2211528
|
Mn3O6Te
|
data_[Mn18Te6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8673]
_cell_length_b [8.8673]
_cell_length_c [10.6729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn3TeO6]
_chemical_formula_sum '[Mn18 Te6 O36]'
_cell_volume [726.7681]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 18 0.0384 0.2642 0.2130 1.0
Te Te1 3 0.0000 0.0000 0.0000 1.0
Te Te2 3 0.0000 0.0000 0.5000 1.0
O O3 18 0.0266 0.1828 0.8895 1.0
O O4 18 0.0307 0.1963 0.4028 1.0
]
|
[0.923,0.877,0.921,0.561,0.613,0.608,0.489,0.484,0.689,0.484,0.702,0.542,0.954,0.358,0.355,0.866,0.609,0.939,0.773,0.877,1.0,0.71,0.696,0.656,0.613,0.473,0.454,0.422,0.342,0.301,0.294,0.278,0.277,0.244,0.18,0.136,0.124,0.104,0.073,0.071]
|
COD
|
2104009
|
O13V6
|
data_[V12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.0543]
_cell_length_b [3.7080]
_cell_length_c [11.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V6O13]
_chemical_formula_sum '[V12 O26]'
_cell_volume [437.6515]
_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 0.3602 0.2503 0.4171 1.0
V V1 2 0.3637 0.2489 0.7193 1.0
V V2 2 0.6306 0.2515 0.2887 1.0
V V3 2 0.6322 0.2478 0.5910 1.0
V V4 2 0.9939 0.2974 0.3456 1.0
V V5 2 0.9970 0.2358 0.6416 1.0
O O6 2 0.1923 0.2520 0.3865 1.0
O O7 2 0.1965 0.2464 0.6818 1.0
O O8 2 0.3854 0.2497 0.8859 1.0
O O9 2 0.4037 0.2510 0.5647 1.0
O O10 2 0.4068 0.2520 0.2540 1.0
O O11 2 0.5878 0.2489 0.7520 1.0
O O12 2 0.5886 0.2510 0.4416 1.0
O O13 2 0.6094 0.2510 0.1219 1.0
O O14 2 0.7987 0.2540 0.3223 1.0
O O15 2 0.7991 0.2469 0.6173 1.0
O O16 2 0.9959 0.2411 0.8289 1.0
O O17 2 0.9966 0.2560 0.1835 1.0
O O18 2 0.9968 0.2400 0.5019 1.0
]
|
[0.2,0.2,0.2,0.2,0.2,0.587,0.587,0.587,0.587,0.587,0.857,0.857,0.857,0.857,0.857,0.701,0.701,0.701,0.701,0.662,1.0,1.0,1.0,1.0,1.0,0.893,0.893,0.892,0.892,0.892,0.75,0.75,0.75,0.75,0.75,0.715,0.715,0.715,0.715,0.715]
|
COD
|
2208501
|
LaPdSb3
|
data_[La8Sb24Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.9210]
_cell_length_b [6.3450]
_cell_length_c [12.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LaSb3Pd]
_chemical_formula_sum '[La8 Sb24 Pd8]'
_cell_volume [1025.0428]
_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 0.3009 0.7500 0.0000 1.0
La La1 4 0.3082 0.2253 0.2500 1.0
Sb Sb2 8 0.4969 0.0126 0.6219 1.0
Sb Sb3 4 0.0251 0.7500 0.0000 1.0
Sb Sb4 4 0.0619 0.0781 0.2500 1.0
Sb Sb5 4 0.2230 0.7365 0.2500 1.0
Sb Sb6 4 0.2329 0.2500 0.0000 1.0
Pd Pd7 8 0.1019 0.0470 0.6342 1.0
]
|
[0.633,0.346,0.351,0.317,0.573,0.442,0.672,0.831,0.502,0.722,0.74,0.58,0.646,0.552,0.829,0.749,0.85,0.733,0.84,0.924,1.0,0.932,0.556,0.542,0.416,0.353,0.338,0.335,0.309,0.303,0.263,0.252,0.238,0.217,0.209,0.177,0.172,0.166,0.146,0.138]
|
COD
|
1560978
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0800]
_cell_length_b [8.7590]
_cell_length_c [9.0020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1031.3386]
_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 0.0000 0.2232 0.8103 1.0
P P1 8 0.1641 0.2641 0.4496 1.0
P P2 4 0.0000 0.1861 0.2467 1.0
P P3 4 0.1749 0.5000 0.0000 1.0
P P4 4 0.2042 0.0000 0.0000 1.0
O O5 8 0.0934 0.2865 0.3109 1.0
O O6 8 0.1150 0.2738 0.5954 1.0
O O7 8 0.1192 0.4195 0.8814 1.0
O O8 8 0.1513 0.0849 0.8831 1.0
O O9 8 0.2179 0.1102 0.4143 1.0
O O10 8 0.2459 0.3870 0.4174 1.0
O O11 4 0.0000 0.0320 0.3123 1.0
O O12 4 0.0000 0.2114 0.0877 1.0
]
|
[0.708,0.885,0.994,0.316,0.672,0.739,0.474,0.484,0.415,0.445,0.651,0.397,0.536,0.747,0.994,0.458,0.411,0.266,0.576,0.723,1.0,0.645,0.645,0.612,0.566,0.562,0.516,0.512,0.493,0.446,0.384,0.378,0.377,0.369,0.362,0.347,0.308,0.293,0.271,0.263]
|
COD
|
2218477
|
Br3EuH12O6
|
data_[Eu2H24Br6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1672]
_cell_length_b [6.7538]
_cell_length_c [12.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [EuH12(BrO2)3]
_chemical_formula_sum '[Eu2 H24 Br6 O12]'
_cell_volume [552.0821]
_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
[
Eu Eu0 2 0.5000 0.1645 0.2500 1.0
H H1 4 0.0720 0.2580 0.0500 1.0
H H2 4 0.1480 0.3360 0.9940 1.0
H H3 4 0.1830 0.0460 0.7530 1.0
H H4 4 0.2530 0.0980 0.3420 1.0
H H5 4 0.3210 0.4560 0.3150 1.0
H H6 4 0.4820 0.4740 0.6240 1.0
Br Br7 4 0.2939 0.1585 0.5533 1.0
Br Br8 2 0.0000 0.3685 0.7500 1.0
O O9 4 0.1772 0.3097 0.0676 1.0
O O10 4 0.2413 0.0620 0.2757 1.0
O O11 4 0.4434 0.4262 0.3524 1.0
]
|
[0.355,0.397,0.742,0.217,0.659,0.475,0.36,0.708,0.355,0.769,0.395,0.398,0.603,0.631,0.588,0.669,0.611,0.912,0.4,0.859,1.0,0.906,0.735,0.665,0.628,0.613,0.591,0.564,0.537,0.464,0.45,0.436,0.425,0.421,0.414,0.409,0.406,0.401,0.394,0.373]
|
COD
|
4310736
|
PdSe2
|
data_[Pd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7457]
_cell_length_b [5.8679]
_cell_length_c [7.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PdSe2]
_chemical_formula_sum '[Pd4 Se8]'
_cell_volume [259.4249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 4 0.0000 0.0000 0.0000 1.0
Se Se1 8 0.1113 0.1180 0.4057 1.0
]
|
[0.563,0.346,0.573,0.257,0.918,0.522,0.934,0.338,0.718,0.97,0.948,0.434,0.386,0.428,0.593,0.461,0.49,0.31,0.632,0.557,1.0,0.965,0.92,0.913,0.913,0.91,0.888,0.881,0.876,0.855,0.85,0.771,0.745,0.745,0.741,0.736,0.71,0.686,0.674,0.669]
|
COD
|
2242886
|
Cl2H14N2O14Sc2
|
data_[Sc2H14N2Cl2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7221]
_cell_length_b [7.6279]
_cell_length_c [8.5181]
_cell_angle_alpha [100.9040]
_cell_angle_beta [110.1250]
_cell_angle_gamma [102.3290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScH7NClO7]
_chemical_formula_sum '[Sc2 H14 N2 Cl2 O14]'
_cell_volume [383.8722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.3558 0.7990 0.3464 1.0
H H1 2 0.0250 0.1360 0.8320 1.0
H H2 2 0.0420 0.3060 0.9190 1.0
H H3 2 0.1860 0.7030 0.5670 1.0
H H4 2 0.2450 0.0840 0.4380 1.0
H H5 2 0.2700 0.5750 0.5310 1.0
H H6 2 0.3610 0.8690 0.0490 1.0
H H7 2 0.4250 0.0480 0.8290 1.0
N N8 2 0.3972 0.4628 0.2061 1.0
Cl Cl9 2 0.0963 0.8528 0.7819 1.0
O O10 2 0.0256 0.7762 0.1734 1.0
O O11 2 0.2242 0.6533 0.4975 1.0
O O12 2 0.2264 0.5132 0.1363 1.0
O O13 2 0.3320 0.0481 0.4687 1.0
O O14 2 0.4219 0.3184 0.1412 1.0
O O15 2 0.4528 0.8806 0.1521 1.0
O O16 2 0.4595 0.4213 0.6482 1.0
]
|
[0.268,0.402,0.496,0.419,0.466,0.507,0.55,0.533,0.236,0.686,0.311,0.44,0.497,0.244,0.722,0.162,0.607,0.562,0.598,0.528,1.0,0.633,0.63,0.628,0.476,0.44,0.431,0.391,0.384,0.382,0.35,0.345,0.335,0.335,0.285,0.271,0.258,0.252,0.243,0.229]
|
COD
|
2014619
|
B4Gd2O9
|
data_[Gd4B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1973]
_cell_length_b [6.4757]
_cell_length_c [7.5249]
_cell_angle_alpha [102.3860]
_cell_angle_beta [96.9830]
_cell_angle_gamma [102.5440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2B4O9]
_chemical_formula_sum '[Gd4 B8 O18]'
_cell_volume [283.4046]
_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 0.1123 0.3222 0.6410 1.0
Gd Gd1 2 0.4536 0.9083 0.7158 1.0
B B2 2 0.0056 0.8510 0.8130 1.0
B B3 2 0.2683 0.6647 0.0194 1.0
B B4 2 0.3376 0.3213 0.0738 1.0
B B5 2 0.3739 0.6418 0.3479 1.0
O O6 2 0.0648 0.9515 0.6771 1.0
O O7 2 0.1388 0.7172 0.8599 1.0
O O8 2 0.1860 0.1340 0.1168 1.0
O O9 2 0.2215 0.5935 0.4751 1.0
O O10 2 0.2275 0.4305 0.9612 1.0
O O11 2 0.2379 0.7361 0.2098 1.0
O O12 2 0.4229 0.1848 0.5584 1.0
O O13 2 0.4585 0.4625 0.2508 1.0
O O14 2 0.4935 0.2126 0.9816 1.0
]
|
[0.541,0.556,0.523,0.332,0.319,0.577,0.397,0.526,0.586,0.576,0.632,0.547,0.553,0.331,0.614,0.552,0.561,0.495,0.473,0.61,1.0,0.894,0.824,0.809,0.806,0.749,0.747,0.711,0.71,0.682,0.675,0.67,0.665,0.663,0.655,0.65,0.614,0.612,0.609,0.59]
|
COD
|
2233136
|
Fe3H12N2O16P4
|
data_[Fe6P8H24N4O32]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4131]
_cell_length_b [8.1940]
_cell_length_c [9.3987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3P4H12(NO8)2]
_chemical_formula_sum '[Fe6 P8 H24 N4 O32]'
_cell_volume [714.6708]
_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 4 0.1315 0.1399 0.4984 1.0
Fe Fe1 2 0.0000 0.0000 0.0000 1.0
P P2 4 0.0942 0.7014 0.7907 1.0
P P3 4 0.2956 0.0553 0.2366 1.0
H H4 4 0.2230 0.5160 0.2350 1.0
H H5 4 0.3530 0.0210 0.7040 1.0
H H6 4 0.3680 0.7130 0.0150 1.0
H H7 4 0.4500 0.6370 0.5700 1.0
H H8 4 0.4500 0.6770 0.4210 1.0
H H9 4 0.4800 0.2060 0.4610 1.0
N N10 4 0.4452 0.7239 0.5133 1.0
O O11 4 0.0029 0.7049 0.6408 1.0
O O12 4 0.0375 0.5801 0.8896 1.0
O O13 4 0.1260 0.6331 0.3602 1.0
O O14 4 0.1868 0.1192 0.1113 1.0
O O15 4 0.2491 0.6321 0.7650 1.0
O O16 4 0.2699 0.0094 0.6629 1.0
O O17 4 0.2940 0.1456 0.3771 1.0
O O18 4 0.4462 0.0385 0.2028 1.0
]
|
[0.12,0.349,0.323,0.352,0.914,0.695,0.735,0.539,0.516,0.352,0.486,0.925,0.513,0.281,0.376,0.816,0.617,0.782,0.647,0.431,1.0,0.997,0.761,0.746,0.632,0.606,0.563,0.562,0.555,0.551,0.54,0.516,0.506,0.506,0.504,0.485,0.481,0.458,0.457,0.435]
|
COD
|
2240179
|
Cl4H16O8Sn
|
data_[Sn4H64Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0224]
_cell_length_b [7.8530]
_cell_length_c [12.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH16(ClO2)4]
_chemical_formula_sum '[Sn4 H64 Cl16 O32]'
_cell_volume [1384.9458]
_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
[
Sn Sn0 4 0.0000 0.1338 0.7500 1.0
H H1 8 0.0300 0.1460 0.3760 1.0
H H2 8 0.0574 0.0860 0.1410 1.0
H H3 8 0.0850 0.4140 0.4140 1.0
H H4 8 0.1450 0.3260 0.3870 1.0
H H5 8 0.1630 0.1690 0.0800 1.0
H H6 8 0.1950 0.1900 0.2010 1.0
H H7 8 0.2090 0.2490 0.5960 1.0
H H8 8 0.2300 0.0950 0.6590 1.0
Cl Cl9 8 0.0159 0.3377 0.6205 1.0
Cl Cl10 8 0.1702 0.1074 0.8766 1.0
O O11 8 0.0071 0.0623 0.1414 1.0
O O12 8 0.1131 0.3211 0.4228 1.0
O O13 8 0.1666 0.1224 0.1415 1.0
O O14 8 0.2492 0.3119 0.3494 1.0
]
|
[0.553,0.945,0.838,0.509,0.446,0.577,0.688,0.378,0.595,0.522,0.693,0.289,0.757,0.853,0.983,0.179,0.716,0.88,0.361,0.471,1.0,0.671,0.572,0.551,0.488,0.453,0.441,0.431,0.425,0.41,0.374,0.363,0.308,0.306,0.284,0.263,0.25,0.244,0.236,0.236]
|
COD
|
2104452
|
BaF4Mg
|
data_[Ba4Mg4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1240]
_cell_length_b [14.5010]
_cell_length_c [5.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMgF4]
_chemical_formula_sum '[Ba4 Mg4 F16]'
_cell_volume [347.8950]
_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 0.1483 0.0362 1.0
Mg Mg1 4 0.0000 0.4143 -0.0000 1.0
F F2 4 0.0000 0.0788 0.4921 1.0
F F3 4 0.0000 0.3044 0.8053 1.0
F F4 4 0.0000 0.3346 0.2653 1.0
F F5 4 0.0000 0.4750 0.6895 1.0
]
|
[0.912,0.583,0.968,0.368,0.956,0.898,0.785,0.875,0.956,0.674,0.674,0.996,0.606,0.9,0.815,0.78,0.899,0.962,0.785,0.962,1.0,0.975,0.94,0.887,0.831,0.817,0.811,0.809,0.807,0.773,0.764,0.763,0.761,0.66,0.657,0.616,0.61,0.609,0.607,0.598]
|
COD
|
2018254
|
H8NO11RbTe4
|
data_[Rb8Te32N8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
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 [24.6464]
_cell_length_b [6.5830]
_cell_length_c [18.6040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbTe4NO11]
_chemical_formula_sum '[Rb8 Te32 N8 O88]'
_cell_volume [2435.6336]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1027 0.3928 0.6374 0.61
Rb Rb1 4 0.0000 0.0696 0.7500 0.78
Te Te2 8 0.1467 0.1748 0.4624 1.0
Te Te3 8 0.1819 0.3082 0.9022 1.0
Te Te4 8 0.1947 0.1219 0.3154 1.0
Te Te5 8 0.1980 0.1309 0.1431 1.0
N N6 8 0.0120 0.0320 0.0610 0.5
N N7 8 0.0160 0.0100 0.1110 0.5
O O8 8 0.0400 0.4960 0.7214 1.0
O O9 8 0.0550 0.3600 0.9797 1.0
O O10 8 0.0640 0.2950 0.4106 1.0
O O11 8 0.1220 0.0980 0.9244 1.0
O O12 8 0.1350 0.2150 0.3444 1.0
O O13 8 0.1390 0.1870 0.1955 1.0
O O14 8 0.1400 0.9160 0.0715 1.0
O O15 8 0.1580 0.1450 0.7971 1.0
O O16 8 0.2390 0.4760 0.8812 1.0
O O17 8 0.2490 0.9950 0.2530 1.0
O O18 8 0.2500 0.0960 0.9628 1.0
]
|
[0.808,0.309,0.827,0.221,0.323,0.427,0.659,0.506,0.522,0.986,0.299,0.556,0.83,0.945,0.629,0.699,0.297,0.246,0.412,0.46,1.0,0.838,0.834,0.781,0.576,0.553,0.518,0.397,0.39,0.389,0.348,0.346,0.328,0.316,0.285,0.284,0.265,0.261,0.257,0.252]
|
COD
|
2012246
|
K3O3Sb
|
data_[K12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.3520]
_cell_length_b [8.3520]
_cell_length_c [8.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K3SbO3]
_chemical_formula_sum '[K12 Sb4 O12]'
_cell_volume [582.6013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0256 0.0256 0.0256 1.0
K K1 4 0.2110 0.2890 0.7110 1.0
K K2 4 0.2161 0.7161 0.7839 1.0
Sb Sb3 4 0.0146 0.9854 0.4854 1.0
O O4 12 0.0051 0.2108 0.4391 1.0
]
|
[0.336,0.481,0.597,0.597,0.699,0.204,0.236,0.204,0.793,0.541,0.377,0.883,0.883,0.636,0.793,0.541,0.747,0.636,0.747,0.723,1.0,0.838,0.483,0.436,0.373,0.279,0.262,0.259,0.243,0.242,0.211,0.182,0.168,0.152,0.149,0.148,0.146,0.145,0.141,0.139]
|
COD
|
2104263
|
O8V4Yb
|
data_[Yb4V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7539]
_cell_length_b [10.6239]
_cell_length_c [10.7216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbV4O8]
_chemical_formula_sum '[Yb4 V16 O32]'
_cell_volume [554.1364]
_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
[
Yb Yb0 4 0.3683 0.6576 0.2419 1.0
V V1 4 0.1709 0.6109 0.5442 1.0
V V2 4 0.2073 0.1057 0.5815 1.0
V V3 4 0.2838 0.5972 0.9083 1.0
V V4 4 0.3032 0.1187 0.9265 1.0
O O5 4 0.0032 0.5268 0.1202 1.0
O O6 4 0.0896 0.6589 0.7031 1.0
O O7 4 0.1147 0.7112 0.9872 1.0
O O8 4 0.2175 0.0728 0.0847 1.0
O O9 4 0.2973 0.5691 0.4136 1.0
O O10 4 0.4189 0.2233 0.5399 1.0
O O11 4 0.4304 0.1582 0.7919 1.0
O O12 4 0.4804 0.5250 0.1140 1.0
]
|
[0.375,0.574,0.78,0.702,0.701,0.417,0.418,0.59,0.788,0.94,0.593,0.759,0.758,0.974,0.891,0.893,0.898,0.664,0.662,0.994,1.0,0.773,0.657,0.639,0.631,0.6,0.598,0.591,0.578,0.573,0.542,0.527,0.526,0.512,0.505,0.504,0.504,0.49,0.488,0.472]
|
COD
|
2211650
|
O12P4RbTb
|
data_[Rb4Tb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3224]
_cell_length_b [8.9071]
_cell_length_c [12.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbTb(PO3)4]
_chemical_formula_sum '[Rb4 Tb4 P16 O48]'
_cell_volume [967.6964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2658 0.5669 0.9576 1.0
Tb Tb1 4 0.1837 0.2275 0.1827 1.0
P P2 4 0.1132 0.5934 0.2591 1.0
P P3 4 0.1768 0.6725 0.6363 1.0
P P4 4 0.3027 0.1079 0.9771 1.0
P P5 4 0.4756 0.5255 0.7226 1.0
O O6 4 0.0186 0.1790 0.2546 1.0
O O7 4 0.0726 0.7438 0.5100 1.0
O O8 4 0.0752 0.0383 0.6760 1.0
O O9 4 0.1323 0.5314 0.6698 1.0
O O10 4 0.2014 0.1644 0.0161 1.0
O O11 4 0.2231 0.7075 0.2465 1.0
O O12 4 0.2352 0.5485 0.4034 1.0
O O13 4 0.3400 0.2108 0.9060 1.0
O O14 4 0.3461 0.6572 0.6586 1.0
O O15 4 0.3660 0.0934 0.6960 1.0
O O16 4 0.4308 0.0852 0.2847 1.0
O O17 4 0.4627 0.0471 0.1017 1.0
]
|
[0.491,0.303,0.299,0.348,0.755,0.645,0.695,0.291,0.643,0.522,0.478,0.442,0.555,0.645,0.407,0.74,0.842,0.554,0.495,0.626,1.0,0.941,0.902,0.699,0.633,0.631,0.629,0.576,0.573,0.567,0.542,0.518,0.517,0.478,0.431,0.424,0.415,0.409,0.407,0.403]
|
COD
|
2021593
|
Bi2FeGd6
|
data_[Gd6Fe1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.3370]
_cell_length_b [8.3370]
_cell_length_c [4.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Gd6FeBi2]
_chemical_formula_sum '[Gd6 Fe1 Bi2]'
_cell_volume [254.5587]
_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
[
Gd Gd0 3 0.0000 0.4015 0.0000 1.0
Gd Gd1 3 0.0000 0.7621 0.5000 1.0
Fe Fe2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.5000 1.0
]
|
[0.274,0.561,0.415,0.415,0.716,0.716,0.616,0.436,0.136,0.899,0.48,0.971,0.364,0.666,0.616,0.762,0.928,0.758,0.928,0.982,1.0,0.752,0.295,0.275,0.205,0.197,0.194,0.185,0.181,0.177,0.176,0.17,0.169,0.156,0.149,0.147,0.147,0.136,0.135,0.118]
|
COD
|
1560865
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7350]
_cell_length_b [8.8840]
_cell_length_c [12.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1003.2908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2773 0.1904 0.9987 1.0
P P1 4 0.0065 0.0029 0.1722 1.0
P P2 4 0.2267 0.5511 0.1643 1.0
P P3 4 0.2458 0.5471 0.8346 1.0
P P4 4 0.3148 0.7450 0.5000 1.0
P P5 4 0.4922 0.5055 0.2977 1.0
O O6 4 0.0786 0.1235 0.1129 1.0
O O7 4 0.0830 0.1165 0.8783 1.0
O O8 4 0.0917 0.5835 0.2380 1.0
O O9 4 0.1345 0.5794 0.7422 1.0
O O10 4 0.2066 0.6869 0.0887 1.0
O O11 4 0.2212 0.0949 0.3890 1.0
O O12 4 0.2219 0.6914 0.9008 1.0
O O13 4 0.2334 0.0967 0.6155 1.0
O O14 4 0.2905 0.5812 0.5004 1.0
O O15 4 0.3723 0.5990 0.2277 1.0
O O16 4 0.4078 0.5725 0.7905 1.0
O O17 4 0.4116 0.1157 0.8504 1.0
O O18 4 0.4142 0.1186 0.1483 1.0
O O19 4 0.4700 0.6872 0.0045 1.0
]
|
[0.27,0.274,0.272,0.341,0.465,0.343,0.524,0.671,0.524,0.571,0.226,0.459,0.569,0.915,0.476,0.891,0.666,0.633,0.479,0.672,1.0,0.974,0.824,0.766,0.76,0.685,0.65,0.586,0.585,0.578,0.577,0.557,0.552,0.536,0.495,0.459,0.453,0.428,0.425,0.397]
|
COD
|
2015590
|
Ba2N15Rb
|
data_[Rb2Ba4N30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.6681]
_cell_length_b [5.6287]
_cell_length_c [14.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbBa2N15]
_chemical_formula_sum '[Rb2 Ba4 N30]'
_cell_volume [572.4512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.4268 0.7500 1.0
Ba Ba1 4 0.3125 0.0033 0.5510 1.0
N N2 4 0.0877 0.0041 0.6347 1.0
N N3 4 0.1349 0.4970 0.4991 1.0
N N4 4 0.1627 0.0587 0.2303 1.0
N N5 4 0.2378 0.1199 0.3249 1.0
N N6 4 0.4289 0.3236 0.9489 1.0
N N7 2 0.0000 0.5000 0.0000 1.0
N N8 2 0.5000 0.2884 0.7500 1.0
N N9 2 0.5000 0.2957 0.2500 1.0
N N10 2 0.5000 0.4966 0.7500 1.0
N N11 2 0.5000 0.5000 0.0000 1.0
]
|
[0.41,0.738,0.478,0.308,0.559,0.338,0.308,0.385,0.478,0.772,0.602,0.716,0.385,0.423,0.202,0.329,0.912,0.715,0.781,0.65,1.0,0.998,0.854,0.778,0.681,0.621,0.615,0.605,0.589,0.557,0.518,0.506,0.501,0.495,0.431,0.414,0.411,0.408,0.405,0.398]
|
COD
|
4326809
|
C12O6Sc
|
data_[Sc16C192O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7047]
_cell_length_b [20.7189]
_cell_length_c [34.3736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc(C2O)6]
_chemical_formula_sum '[Sc16 C192 O96]'
_cell_volume [6199.3416]
_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
[
Sc Sc0 16 0.0000 0.0000 0.2607 1.0
C C1 32 0.0192 0.1048 0.1525 1.0
C C2 32 0.0221 0.1951 0.0585 1.0
C C3 32 0.0317 0.1409 0.8793 1.0
C C4 32 0.0772 0.1574 0.0930 1.0
C C5 32 0.1109 0.2162 0.7498 1.0
C C6 16 0.0000 0.0662 0.5000 1.0
C C7 16 0.0000 0.1373 0.5000 1.0
O O8 32 0.1110 0.2095 0.9458 1.0
O O9 32 0.1182 0.1668 0.5105 1.0
O O10 32 0.1194 0.2093 0.0328 1.0
]
|
[0.222,0.23,0.452,0.467,0.287,0.266,0.472,0.661,0.544,0.514,0.48,0.372,0.744,0.782,0.474,0.612,0.765,0.189,0.771,0.841,1.0,0.847,0.667,0.498,0.281,0.264,0.22,0.192,0.17,0.168,0.166,0.163,0.162,0.159,0.157,0.155,0.155,0.151,0.13,0.125]
|
COD
|
2021213
|
Na13O36P9Sr2Ta2
|
data_[Na26Sr4Ta4P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.0062]
_cell_length_b [9.0062]
_cell_length_c [23.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na13Sr2Ta2(PO4)9]
_chemical_formula_sum '[Na26 Sr4 Ta4 P18 O72]'
_cell_volume [1626.3413]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 12 0.0344 0.3567 0.0471 1.0
Na Na1 6 0.0110 0.6135 0.2500 1.0
Na Na2 4 0.3333 0.6667 0.1731 1.0
Na Na3 4 0.3333 0.6667 0.5091 1.0
Sr Sr4 4 0.3333 0.6667 0.6608 1.0
Ta Ta5 4 0.0000 0.0000 0.1484 1.0
P P6 12 0.0076 0.3476 0.5934 1.0
P P7 6 0.0182 0.7290 0.7500 1.0
O O8 12 0.0155 0.5805 0.1493 1.0
O O9 12 0.0383 0.8449 0.6972 1.0
O O10 12 0.0479 0.8502 0.1012 1.0
O O11 12 0.1084 0.6548 0.0456 1.0
O O12 12 0.1958 0.4403 0.5763 1.0
O O13 6 0.1514 0.4326 0.2500 1.0
O O14 6 0.1709 0.7022 0.7500 1.0
]
|
[0.383,0.339,0.432,0.686,0.927,0.519,0.808,0.598,0.588,0.523,0.659,0.659,0.598,0.278,0.898,0.898,0.633,0.479,0.759,0.759,1.0,0.806,0.702,0.673,0.661,0.65,0.546,0.394,0.373,0.366,0.362,0.33,0.315,0.282,0.277,0.273,0.253,0.237,0.23,0.229]
|
COD
|
2108379
|
Al84Cu26Li40Mg12
|
data_[Li40Mg12Al84Cu26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [13.8451]
_cell_length_b [13.8451]
_cell_length_c [13.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Li20Mg6Al42Cu13]
_chemical_formula_sum '[Li40 Mg12 Al84 Cu26]'
_cell_volume [2653.9228]
_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 24 0.0000 0.1157 0.3027 1.0
Li Li1 16 0.1858 0.1858 0.1858 1.0
Mg Mg2 12 0.0000 0.2036 0.5000 1.0
Al Al3 48 0.0970 0.3035 0.3379 1.0
Al Al4 24 0.0000 0.1595 0.0946 1.0
Al Al5 12 0.0000 0.4102 0.5000 1.0
Cu Cu6 24 0.0000 0.3144 0.1779 1.0
Cu Cu7 2 0.0000 0.0000 0.0000 1.0
]
|
[0.626,0.907,0.939,0.366,0.81,0.504,0.962,0.743,0.536,0.97,0.366,0.986,0.515,0.891,0.515,0.931,0.708,0.923,0.408,0.547,1.0,0.586,0.43,0.189,0.134,0.098,0.078,0.066,0.061,0.045,0.041,0.04,0.038,0.037,0.037,0.031,0.026,0.02,0.02,0.02]
|
COD
|
1560872
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9090]
_cell_length_b [8.7590]
_cell_length_c [8.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1004.9655]
_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 4 0.0000 0.2772 0.3097 1.0
P P1 8 0.1649 0.2366 0.9511 1.0
P P2 4 0.0000 0.3146 0.7451 1.0
P P3 4 0.1720 0.0000 0.5000 1.0
P P4 4 0.2030 0.5000 0.5000 1.0
O O5 8 0.0949 0.2132 0.8119 1.0
O O6 8 0.1127 0.2283 0.0944 1.0
O O7 8 0.1170 0.0805 0.3823 1.0
O O8 8 0.1494 0.4143 0.3828 1.0
O O9 8 0.2182 0.3931 0.9144 1.0
O O10 8 0.2460 0.1115 0.9170 1.0
O O11 4 0.0000 0.2946 0.5805 1.0
O O12 4 0.0000 0.4726 0.8128 1.0
]
|
[0.273,0.318,0.416,0.708,0.222,0.675,0.477,0.451,0.754,0.886,0.87,0.746,0.582,0.994,0.658,0.263,0.27,0.62,0.22,0.678,1.0,0.791,0.7,0.582,0.521,0.512,0.494,0.476,0.468,0.441,0.392,0.359,0.345,0.338,0.304,0.282,0.278,0.257,0.255,0.247]
|
COD
|
1560968
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9500]
_cell_length_b [8.8060]
_cell_length_c [8.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1020.6374]
_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 0.0000 0.2227 0.8101 1.0
P P1 8 0.1652 0.2642 0.4501 1.0
P P2 4 0.0000 0.1864 0.2469 1.0
P P3 4 0.1745 0.5000 0.0000 1.0
P P4 4 0.2037 0.0000 0.0000 1.0
O O5 8 0.0936 0.2860 0.3128 1.0
O O6 8 0.1131 0.2759 0.5922 1.0
O O7 8 0.1191 0.4187 0.8818 1.0
O O8 8 0.1495 0.0862 0.8835 1.0
O O9 8 0.2173 0.1135 0.4156 1.0
O O10 8 0.2479 0.3865 0.4189 1.0
O O11 4 0.0000 0.0334 0.3137 1.0
O O12 4 0.0000 0.2102 0.0854 1.0
]
|
[0.414,0.316,0.671,0.864,0.71,0.881,0.579,0.676,0.482,0.345,0.742,0.447,0.749,0.655,0.401,0.22,0.339,0.745,0.261,0.838,1.0,0.842,0.698,0.557,0.556,0.537,0.509,0.456,0.428,0.419,0.41,0.404,0.398,0.383,0.332,0.329,0.315,0.307,0.306,0.292]
|
COD
|
2235598
|
As2K2O10V2
|
data_[K8V8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.0666]
_cell_length_b [6.5368]
_cell_length_c [10.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KVAsO5]
_chemical_formula_sum '[K8 V8 As8 O40]'
_cell_volume [915.8746]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1050 0.2077 0.2769 1.0
K K1 4 0.1210 0.7749 0.5315 1.0
V V2 4 0.1228 0.5002 0.8489 1.0
V V3 4 0.2489 0.7764 0.0985 1.0
As As4 4 0.0022 0.3221 0.5876 1.0
As As5 4 0.1813 0.0011 0.8331 1.0
O O6 4 0.0052 0.5313 0.9564 1.0
O O7 4 0.0155 0.4859 0.7051 1.0
O O8 4 0.0992 0.8348 0.1001 1.0
O O9 4 0.1047 0.2004 0.8653 1.0
O O10 4 0.1075 0.7985 0.7971 1.0
O O11 4 0.1077 0.1747 0.5671 1.0
O O12 4 0.2142 0.5435 0.9521 1.0
O O13 4 0.2227 0.4516 0.7042 1.0
O O14 4 0.2364 0.4516 0.4499 1.0
O O15 4 0.2371 0.5403 0.2103 1.0
]
|
[0.371,0.73,0.356,0.73,0.625,0.625,0.609,0.78,0.654,0.316,0.58,0.58,0.356,0.316,0.352,0.691,0.352,0.654,0.352,0.691,1.0,0.955,0.936,0.934,0.919,0.857,0.841,0.834,0.761,0.745,0.729,0.717,0.689,0.687,0.685,0.669,0.661,0.506,0.488,0.483]
|
COD
|
1529270
|
B4ErFe3O12
|
data_[Er3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.5660]
_cell_length_b [9.5660]
_cell_length_c [7.5910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [ErFe3(BO3)4]
_chemical_formula_sum '[Er3 Fe9 B12 O36]'
_cell_volume [601.5758]
_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
[
Er Er0 3 0.0000 0.0000 0.0000 1.0
Fe Fe1 9 0.0000 0.4501 0.0000 1.0
B B2 9 0.0000 0.5518 0.5000 1.0
B B3 3 0.0000 0.0000 0.5000 1.0
O O4 18 0.0258 0.8123 0.1831 1.0
O O5 9 0.0000 0.1442 0.5000 1.0
O O6 9 0.0000 0.4096 0.5000 1.0
]
|
[0.557,0.967,0.448,0.715,0.916,0.589,0.967,0.848,0.934,0.91,0.914,0.949,0.832,0.599,0.877,0.69,0.706,0.778,0.542,0.727,1.0,0.524,0.42,0.323,0.295,0.28,0.237,0.214,0.21,0.182,0.12,0.119,0.116,0.116,0.114,0.113,0.107,0.106,0.105,0.099]
|
COD
|
2241363
|
As3Ca4
|
data_[Ca32As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.5137]
_cell_length_b [12.0584]
_cell_length_c [10.3426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca4As3]
_chemical_formula_sum '[Ca32 As24]'
_cell_volume [1435.9335]
_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
[
Ca Ca0 8 0.0940 0.2354 0.2734 1.0
Ca Ca1 8 0.1767 0.9330 0.3234 1.0
Ca Ca2 4 0.0000 0.5000 0.1852 1.0
Ca Ca3 4 0.1003 0.7931 0.0000 1.0
Ca Ca4 4 0.1251 0.6360 0.5000 1.0
Ca Ca5 4 0.2257 0.0768 0.0000 1.0
As As6 8 0.1628 0.6763 0.2334 1.0
As As7 4 0.0000 0.0000 0.1222 1.0
As As8 4 0.0388 0.0971 0.5000 1.0
As As9 4 0.1352 0.3864 0.5000 1.0
As As10 4 0.1402 0.3569 0.0000 1.0
]
|
[0.329,0.683,0.514,0.424,0.383,0.516,0.388,0.396,0.59,0.546,0.654,0.483,0.84,0.362,0.373,0.743,0.759,0.755,0.501,0.607,1.0,0.492,0.436,0.413,0.409,0.394,0.36,0.321,0.318,0.315,0.312,0.31,0.292,0.283,0.268,0.262,0.255,0.244,0.242,0.234]
|
COD
|
1560905
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7130]
_cell_length_b [8.9390]
_cell_length_c [12.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1011.5770]
_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 4 0.2771 0.1899 0.5005 1.0
P P1 4 0.0025 0.0013 0.3277 1.0
P P2 4 0.2330 0.5500 0.3354 1.0
P P3 4 0.2400 0.5479 0.6651 1.0
P P4 4 0.3150 0.7450 0.9999 1.0
P P5 4 0.4972 0.5022 0.2020 1.0
O O6 4 0.0810 0.1173 0.6192 1.0
O O7 4 0.0812 0.1211 0.3851 1.0
O O8 4 0.1044 0.5837 0.2559 1.0
O O9 4 0.1210 0.5810 0.7511 1.0
O O10 4 0.2106 0.6872 0.4081 1.0
O O11 4 0.2186 0.6893 0.5963 1.0
O O12 4 0.2248 0.0949 0.1114 1.0
O O13 4 0.2298 0.0956 0.8860 1.0
O O14 4 0.2899 0.5826 0.9994 1.0
O O15 4 0.3829 0.5916 0.2766 1.0
O O16 4 0.3988 0.5802 0.7148 1.0
O O17 4 0.4109 0.1157 0.6483 1.0
O O18 4 0.4147 0.1187 0.3516 1.0
O O19 4 0.4694 0.6880 0.4971 1.0
]
|
[0.273,0.268,0.273,0.342,0.342,0.226,0.46,0.568,0.568,0.669,0.521,0.521,0.463,0.669,0.669,0.669,0.477,0.477,0.47,0.701,1.0,0.971,0.88,0.773,0.679,0.627,0.592,0.588,0.586,0.572,0.55,0.536,0.525,0.52,0.498,0.48,0.45,0.429,0.381,0.379]
|
COD
|
2106653
|
F7H12N3Ti
|
data_[Ti8H96N24F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.7832]
_cell_length_b [11.7832]
_cell_length_c [11.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TiH12N3F7]
_chemical_formula_sum '[Ti8 H96 N24 F56]'
_cell_volume [1636.0076]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1.0
Ti Ti1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0004 0.2369 0.8355 1.0
H H3 24 0.0092 0.2090 0.7142 1.0
H H4 24 0.0127 0.1719 0.2513 1.0
H H5 24 0.0939 0.7364 0.2417 1.0
N N6 24 0.0179 0.7406 0.2352 1.0
F F7 24 0.0142 0.1539 0.9845 1.0
F F8 24 0.0531 0.1101 0.5958 1.0
F F9 8 0.2431 0.7431 0.7569 1.0
]
|
[0.337,0.482,0.237,0.441,0.651,0.571,0.167,0.749,0.772,0.651,0.291,0.543,0.543,0.795,0.701,0.795,0.841,0.441,0.625,0.749,1.0,0.999,0.904,0.603,0.587,0.571,0.549,0.542,0.515,0.496,0.474,0.42,0.38,0.343,0.329,0.296,0.282,0.281,0.24,0.218]
|
COD
|
1529483
|
F6InKRb2
|
data_[K2Rb4In2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.4210]
_cell_length_b [6.4210]
_cell_length_c [9.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KRb2InF6]
_chemical_formula_sum '[K2 Rb4 In2 F12]'
_cell_volume [375.2085]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1.0
K K1 2 0.0000 0.0000 0.5000 1.0
In In2 2 0.0000 0.0000 0.0000 1.0
F F3 8 0.1930 0.7390 0.0000 1.0
F F4 4 0.0000 0.0000 0.2140 1.0
]
|
[0.947,0.636,0.719,0.379,0.799,0.362,0.668,0.759,0.827,0.75,0.44,0.668,0.679,0.308,0.679,-100,-100,-100,-100,-100,1.0,0.967,0.79,0.777,0.59,0.292,0.257,0.243,0.164,0.136,0.116,0.107,0.089,0.087,0.029,-100,-100,-100,-100,-100]
|
COD
|
2016854
|
CrGe2NaO6
|
data_[Na4Cr4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9151]
_cell_length_b [8.8441]
_cell_length_c [5.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCr(GeO3)2]
_chemical_formula_sum '[Na4 Cr4 Ge8 O24]'
_cell_volume [456.4658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3024 0.2500 1.0
Cr Cr1 4 0.0000 0.0877 0.7500 1.0
Ge Ge2 8 0.2095 0.4037 0.7724 1.0
O O3 8 0.1055 0.0813 0.1284 1.0
O O4 8 0.1371 0.4873 0.9931 1.0
O O5 8 0.1403 0.2262 0.6915 1.0
]
|
[0.307,0.588,0.433,0.805,0.744,0.573,0.572,0.633,0.784,0.928,0.921,0.695,0.57,0.845,0.951,0.956,0.643,0.865,0.334,0.951,1.0,0.825,0.713,0.556,0.483,0.468,0.459,0.456,0.413,0.356,0.332,0.328,0.3,0.287,0.283,0.261,0.256,0.233,0.216,0.212]
|
COD
|
2206577
|
MnNaO4Rb2
|
data_[Rb4Na2Mn2O8]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9078]
_cell_length_b [5.9821]
_cell_length_c [7.9503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2NaMnO4]
_chemical_formula_sum '[Rb4 Na2 Mn2 O8]'
_cell_volume [280.7611]
_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 0.1456 0.7500 0.1799 1.0
Rb Rb1 2 0.2999 0.2500 0.5048 1.0
Na Na2 2 0.3668 0.2500 0.0259 1.0
Mn Mn3 2 0.2129 0.7500 0.7445 1.0
O O4 4 0.3598 0.5223 0.8187 1.0
O O5 2 0.0524 0.2500 0.1793 1.0
O O6 2 0.2017 0.7500 0.5319 1.0
]
|
[0.376,0.689,0.607,0.456,0.593,0.669,0.349,0.306,0.617,0.706,0.723,0.64,0.566,0.969,0.507,0.958,0.478,0.617,0.77,0.508,1.0,0.966,0.848,0.698,0.58,0.486,0.484,0.469,0.463,0.445,0.433,0.365,0.365,0.352,0.346,0.338,0.325,0.322,0.319,0.302]
|
COD
|
2213298
|
CsO12P4Pr
|
data_[Cs4Pr4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4938]
_cell_length_b [9.0744]
_cell_length_c [13.0386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPr(PO3)4]
_chemical_formula_sum '[Cs4 Pr4 P16 O48]'
_cell_volume [1027.8488]
_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 0.2238 0.5657 0.5400 1.0
Pr Pr1 4 0.3177 0.2260 0.3187 1.0
P P2 4 0.0312 0.5302 0.7840 1.0
P P3 4 0.1981 0.1021 0.5243 1.0
P P4 4 0.3233 0.6762 0.8631 1.0
P P5 4 0.3829 0.5943 0.2402 1.0
O O6 4 0.0442 0.0395 0.4028 1.0
O O7 4 0.0746 0.0798 0.2235 1.0
O O8 4 0.1233 0.0979 0.7949 1.0
O O9 4 0.1584 0.6589 0.8438 1.0
O O10 4 0.1594 0.2058 0.5918 1.0
O O11 4 0.2638 0.5507 0.0990 1.0
O O12 4 0.2754 0.7057 0.2549 1.0
O O13 4 0.2998 0.1559 0.4872 1.0
O O14 4 0.3678 0.5379 0.8303 1.0
O O15 4 0.4226 0.0355 0.8222 1.0
O O16 4 0.4262 0.7461 0.9861 1.0
O O17 4 0.4888 0.1791 0.2485 1.0
]
|
[0.296,0.478,0.341,0.736,0.631,0.431,0.976,0.631,0.68,0.467,0.543,0.511,0.975,0.609,0.91,0.822,0.925,0.399,0.324,0.486,1.0,0.851,0.773,0.675,0.671,0.629,0.587,0.549,0.511,0.444,0.441,0.43,0.42,0.374,0.365,0.34,0.303,0.292,0.283,0.276]
|
COD
|
2211417
|
CuO5Se2
|
data_[Cu4Se8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [12.3869]
_cell_length_b [4.8699]
_cell_length_c [7.9917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuSe2O5]
_chemical_formula_sum '[Cu4 Se8 O20]'
_cell_volume [447.1276]
_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 0.0000 0.5000 0.0000 1.0
Se Se1 8 0.1399 0.0645 0.8298 1.0
O O2 8 0.1256 0.2753 0.6593 1.0
O O3 8 0.1262 0.2725 0.9874 1.0
O O4 4 0.0000 0.1180 0.2500 1.0
]
|
[0.372,0.789,0.561,0.665,0.829,0.967,0.739,0.857,0.783,0.965,0.928,0.346,0.838,0.756,0.94,0.886,0.793,0.939,0.274,0.662,1.0,0.668,0.518,0.5,0.465,0.449,0.431,0.406,0.374,0.373,0.363,0.23,0.207,0.199,0.199,0.175,0.153,0.153,0.143,0.142]
|
COD
|
2242480
|
F6K2Re
|
data_[K2Re1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8340]
_cell_length_b [5.8340]
_cell_length_c [4.5460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2ReF6]
_chemical_formula_sum '[K2 Re1 F6]'
_cell_volume [133.9963]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.2955 1.0
Re Re1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.1627 0.3254 0.7701 1.0
]
|
[0.706,0.983,0.34,0.454,0.708,0.577,0.864,0.985,0.926,0.835,0.78,0.605,0.962,0.195,0.195,0.605,0.406,0.985,0.577,0.894,1.0,0.67,0.554,0.499,0.49,0.464,0.421,0.412,0.399,0.359,0.351,0.336,0.331,0.327,0.318,0.28,0.275,0.256,0.212,0.192]
|
COD
|
2207919
|
Gd3O7Ru
|
data_[Gd24Ru8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.6850]
_cell_length_b [7.3840]
_cell_length_c [10.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Gd3RuO7]
_chemical_formula_sum '[Gd24 Ru8 O56]'
_cell_volume [1154.1719]
_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
[
Gd Gd0 4 0.0232 0.7623 0.7807 1.0
Gd Gd1 4 0.0292 0.7487 0.2278 1.0
Gd Gd2 4 0.1127 0.5030 0.5025 1.0
Gd Gd3 4 0.1368 0.0028 0.4898 1.0
Gd Gd4 4 0.2223 0.2457 0.7691 1.0
Gd Gd5 4 0.2251 0.2434 0.2181 1.0
Ru Ru6 4 0.1226 0.5022 0.9985 1.0
Ru Ru7 4 0.1236 0.9941 0.0000 1.0
O O8 4 0.0177 0.0324 0.8944 1.0
O O9 4 0.0297 0.4699 0.8735 1.0
O O10 4 0.0338 0.4606 0.1282 1.0
O O11 4 0.0638 0.0412 0.1606 1.0
O O12 4 0.0831 0.7500 0.0017 1.0
O O13 4 0.1036 0.2371 0.6346 1.0
O O14 4 0.1188 0.2642 0.3683 1.0
O O15 4 0.1319 0.7579 0.6296 1.0
O O16 4 0.1408 0.7369 0.3657 1.0
O O17 4 0.1683 0.2503 0.9863 1.0
O O18 4 0.1939 0.9471 0.8535 1.0
O O19 4 0.2179 0.5439 0.1264 1.0
O O20 4 0.2188 0.5428 0.8710 1.0
O O21 4 0.2343 0.9474 0.1052 1.0
]
|
[0.269,0.3,0.465,0.694,0.548,0.399,0.543,0.619,0.493,0.875,0.969,0.551,0.563,0.815,0.786,0.806,0.819,0.743,0.848,0.79,1.0,0.991,0.896,0.771,0.762,0.75,0.701,0.664,0.66,0.598,0.584,0.567,0.56,0.511,0.488,0.479,0.467,0.459,0.454,0.454]
|
COD
|
2221696
|
HN2O9PPb2
|
data_[P2H2Pb4N4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.4069]
_cell_length_b [10.4079]
_cell_length_c [7.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [PHPb2N2O9]
_chemical_formula_sum '[P2 H2 Pb4 N4 O18]'
_cell_volume [404.9399]
_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
[
P P0 2 0.0000 0.6539 0.1573 1.0
H H1 2 0.0000 0.7520 0.0680 1.0
Pb Pb2 2 0.0000 0.1564 0.8701 1.0
Pb Pb3 2 0.0000 0.5257 0.7095 1.0
N N4 2 0.0000 0.2856 0.2547 1.0
N N5 2 0.0000 0.9965 0.4972 1.0
O O6 4 0.2007 0.0434 0.5539 1.0
O O7 4 0.2011 0.2452 0.1898 1.0
O O8 4 0.2358 0.6561 0.2748 1.0
O O9 2 0.0000 0.3683 0.3801 1.0
O O10 2 0.0000 0.5333 0.0354 1.0
O O11 2 0.0000 0.9025 0.3893 1.0
]
|
[0.368,0.772,0.468,0.468,0.565,0.727,0.727,0.234,0.234,0.368,0.368,0.586,0.586,0.726,0.205,0.726,0.205,0.571,0.747,0.416,1.0,0.945,0.888,0.88,0.846,0.8,0.793,0.782,0.756,0.742,0.741,0.719,0.713,0.712,0.704,0.704,0.697,0.688,0.687,0.682]
|
COD
|
4326807
|
C12O6Sc
|
data_[Sc16C192O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7255]
_cell_length_b [20.7280]
_cell_length_c [34.3584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc(C2O)6]
_chemical_formula_sum '[Sc16 C192 O96]'
_cell_volume [6214.1229]
_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
[
Sc Sc0 16 0.0000 0.0000 0.2607 1.0
C C1 32 0.0185 0.1057 0.1531 1.0
C C2 32 0.0220 0.1953 0.0580 1.0
C C3 32 0.0338 0.1398 0.8796 1.0
C C4 32 0.0798 0.1571 0.0931 1.0
C C5 32 0.1109 0.2159 0.7499 1.0
C C6 16 0.0000 0.0655 0.5000 1.0
C C7 16 0.0000 0.1383 0.5000 1.0
O O8 32 0.1125 0.2096 0.9454 1.0
O O9 32 0.1184 0.1667 0.5103 1.0
O O10 32 0.1206 0.2098 0.0329 1.0
]
|
[0.222,0.23,0.451,0.467,0.287,0.265,0.472,0.66,0.781,0.543,0.514,0.611,0.743,0.479,0.765,0.474,0.372,0.188,0.771,0.977,1.0,0.854,0.696,0.487,0.281,0.264,0.223,0.211,0.187,0.178,0.173,0.172,0.171,0.168,0.167,0.161,0.16,0.155,0.141,0.135]
|
COD
|
2241059
|
CaIrO3
|
data_[Ca4Ir4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1466]
_cell_length_b [9.8690]
_cell_length_c [7.3019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaIrO3]
_chemical_formula_sum '[Ca4 Ir4 O12]'
_cell_volume [226.7517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2498 0.7500 1.0
Ir Ir1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.0000 0.3724 0.0505 1.0
O O3 4 0.0000 0.0756 0.2500 1.0
]
|
[0.926,0.998,0.75,0.873,0.863,0.84,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.906,0.733,0.559,0.062,0.061,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2240552
|
Ba5In4Sb6
|
data_[Ba20In16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [14.2723]
_cell_length_b [18.3578]
_cell_length_c [8.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ba5(In2Sb3)2]
_chemical_formula_sum '[Ba20 In16 Sb24]'
_cell_volume [2167.0684]
_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 0.1632 0.2492 0.2400 1.0
Ba Ba1 4 0.0000 0.2519 0.7390 1.0
Ba Ba2 4 0.1496 0.0000 0.2637 1.0
Ba Ba3 2 0.0000 0.0000 0.7069 1.0
Ba Ba4 2 0.0000 0.5000 0.0716 1.0
In In5 8 0.1543 0.4223 0.5667 1.0
In In6 8 0.1853 0.0808 0.8975 1.0
Sb Sb7 8 0.1643 0.3704 0.9054 1.0
Sb Sb8 8 0.1717 0.1325 0.5762 1.0
Sb Sb9 4 0.0000 0.1241 0.0558 1.0
Sb Sb10 4 0.0000 0.3668 0.3978 1.0
]
|
[0.755,0.397,0.324,0.463,0.298,0.568,0.84,0.998,0.353,0.71,0.827,0.506,0.626,0.855,0.914,0.819,0.422,0.952,0.539,0.543,1.0,0.92,0.394,0.389,0.36,0.327,0.286,0.252,0.234,0.229,0.222,0.216,0.197,0.159,0.156,0.152,0.134,0.134,0.133,0.121]
|
COD
|
2010704
|
CdCl4CuH8O4
|
data_[Cd1Cu1H8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8274]
_cell_length_b [7.1591]
_cell_length_c [8.7756]
_cell_angle_alpha [87.5950]
_cell_angle_beta [82.7350]
_cell_angle_gamma [75.6390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdCuH8(ClO)4]
_chemical_formula_sum '[Cd1 Cu1 H8 Cl4 O4]'
_cell_volume [231.0600]
_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
[
Cd Cd0 1 0.0000 0.0000 0.5000 1.0
Cu Cu1 1 0.5000 0.0000 0.0000 1.0
H H2 2 0.1960 0.4460 0.7090 1.0
H H3 2 0.1970 0.3230 0.0990 1.0
H H4 2 0.3420 0.3440 0.9560 1.0
H H5 2 0.3720 0.5560 0.7670 1.0
Cl Cl6 2 0.0642 0.9491 0.1943 1.0
Cl Cl7 2 0.3817 0.2531 0.4731 1.0
O O8 2 0.2219 0.5051 0.7875 1.0
O O9 2 0.3722 0.2746 0.0369 1.0
]
|
[0.532,0.344,0.468,0.461,0.412,0.372,0.586,0.551,0.516,0.142,0.462,0.508,0.588,0.342,0.672,0.461,0.227,0.774,0.267,0.433,1.0,0.893,0.705,0.66,0.65,0.603,0.587,0.571,0.571,0.553,0.524,0.521,0.504,0.497,0.481,0.46,0.456,0.448,0.391,0.384]
|
COD
|
2105139
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [2.9704]
_cell_length_b [8.9926]
_cell_length_c [12.2721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [322.3298]
_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 0.0225 0.5118 0.2909 1.0
Cu Cu1 4 0.4020 0.7381 0.1067 1.0
C C2 4 0.4158 0.7168 0.8584 1.0
O O3 4 0.0620 0.1060 0.3520 1.0
O O4 4 0.1220 0.1142 0.9280 1.0
O O5 4 0.2962 0.6500 0.9411 1.0
O O6 4 0.4288 0.6454 0.7684 1.0
O O7 4 0.4940 0.1436 0.1310 1.0
]
|
[0.737,0.737,0.737,0.737,0.737,0.737,0.866,0.866,0.707,0.707,0.707,0.707,0.866,0.445,0.445,0.707,0.707,0.234,0.234,0.941,1.0,0.997,0.798,0.798,0.675,0.674,0.58,0.578,0.501,0.499,0.472,0.453,0.417,0.38,0.378,0.373,0.361,0.317,0.316,0.313]
|
COD
|
1560976
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.1070]
_cell_length_b [8.8300]
_cell_length_c [9.0380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1046.0112]
_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 0.0000 0.2232 0.6898 1.0
P P1 8 0.1639 0.2638 0.0500 1.0
P P2 4 0.0000 0.1863 0.2532 1.0
P P3 4 0.1749 0.5000 0.5000 1.0
P P4 4 0.2043 0.0000 0.5000 1.0
O O5 8 0.0938 0.2858 0.1870 1.0
O O6 8 0.1137 0.2734 0.9061 1.0
O O7 8 0.1198 0.4194 0.6195 1.0
O O8 8 0.1510 0.0859 0.6163 1.0
O O9 8 0.2169 0.1097 0.0855 1.0
O O10 8 0.2462 0.3878 0.0821 1.0
O O11 4 0.0000 0.0336 0.1890 1.0
O O12 4 0.0000 0.2121 0.4156 1.0
]
|
[0.27,0.412,0.667,0.472,0.877,0.705,0.736,0.341,0.217,0.266,0.743,0.335,0.859,0.396,0.564,0.985,0.984,0.532,0.26,0.466,1.0,0.556,0.445,0.415,0.305,0.29,0.282,0.274,0.24,0.231,0.228,0.221,0.19,0.187,0.178,0.172,0.169,0.159,0.159,0.159]
|
COD
|
2109100
|
H5NdO8Se2
|
data_[Nd4H20Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0815]
_cell_length_b [6.6996]
_cell_length_c [16.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdH5(SeO4)2]
_chemical_formula_sum '[Nd4 H20 Se8 O32]'
_cell_volume [780.4784]
_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 0.2672 0.1261 0.0371 1.0
H H1 4 0.0735 0.0632 0.6845 1.0
H H2 4 0.3474 0.5813 0.3455 1.0
H H3 4 0.3760 0.1330 0.3470 1.0
H H4 4 0.4210 0.5400 0.1570 1.0
H H5 4 0.4906 0.1485 0.2120 1.0
Se Se6 4 0.0225 0.6502 0.6701 1.0
Se Se7 4 0.2369 0.6564 0.9755 1.0
O O8 4 0.0389 0.0946 0.7369 1.0
O O9 4 0.0773 0.6942 0.5098 1.0
O O10 4 0.1141 0.0759 0.1540 1.0
O O11 4 0.1959 0.1527 0.8877 1.0
O O12 4 0.2731 0.0230 0.5463 1.0
O O13 4 0.4263 0.6904 0.5056 1.0
O O14 4 0.4715 0.1197 0.3126 1.0
O O15 4 0.4793 0.6168 0.3412 1.0
]
|
[0.221,0.36,0.519,0.691,0.882,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2104459
|
BaF4Zn
|
data_[Ba4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1903]
_cell_length_b [14.5184]
_cell_length_c [5.8361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaZnF4]
_chemical_formula_sum '[Ba4 Zn4 F16]'
_cell_volume [355.0491]
_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 0.1477 0.9608 1.0
Zn Zn1 4 0.0000 0.4131 -0.0000 1.0
F F2 4 0.0000 0.0767 0.5125 1.0
F F3 4 0.0000 0.3028 0.2014 1.0
F F4 4 0.0000 0.3341 0.7292 1.0
F F5 4 0.0000 0.4709 0.3267 1.0
]
|
[0.5,0.272,0.272,0.558,0.558,0.708,0.5,0.647,0.771,0.771,0.724,0.893,0.724,0.615,0.683,0.357,0.299,0.846,0.846,0.904,1.0,0.71,0.707,0.677,0.675,0.65,0.617,0.614,0.611,0.606,0.59,0.589,0.586,0.585,0.581,0.58,0.58,0.552,0.549,0.545]
|
COD
|
1560961
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7500]
_cell_length_b [8.9800]
_cell_length_c [13.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1023.4798]
_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 0.2230 0.1901 0.0010 1.0
P P1 4 0.0066 0.5048 0.7046 1.0
P P2 4 0.1864 0.7463 0.4998 1.0
P P3 4 0.2566 0.5484 0.1647 1.0
P P4 4 0.2718 0.5516 0.8364 1.0
P P5 4 0.4945 0.0019 0.8255 1.0
O O6 4 0.0327 0.6859 0.9956 1.0
O O7 4 0.0845 0.1181 0.8492 1.0
O O8 4 0.0872 0.1148 0.1512 1.0
O O9 4 0.0958 0.5731 0.2090 1.0
O O10 4 0.1252 0.5960 0.7754 1.0
O O11 4 0.2106 0.5847 0.4994 1.0
O O12 4 0.2707 0.0950 0.3843 1.0
O O13 4 0.2788 0.0922 0.6103 1.0
O O14 4 0.2795 0.6899 0.0982 1.0
O O15 4 0.2920 0.6851 0.9102 1.0
O O16 4 0.3704 0.5821 0.2543 1.0
O O17 4 0.4056 0.5826 0.7608 1.0
O O18 4 0.4176 0.1157 0.1235 1.0
O O19 4 0.4216 0.1211 0.8833 1.0
]
|
[0.267,0.462,0.339,0.518,0.567,0.519,0.627,0.342,0.273,0.564,0.271,0.468,0.904,0.648,0.663,0.903,0.698,0.412,0.378,0.882,1.0,0.617,0.599,0.424,0.395,0.378,0.352,0.341,0.34,0.334,0.327,0.293,0.288,0.275,0.267,0.249,0.248,0.24,0.24,0.239]
|
COD
|
2200084
|
Ca2N
|
data_[Ca6N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6271]
_cell_length_b [3.6271]
_cell_length_c [18.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2N]
_chemical_formula_sum '[Ca6 N3]'
_cell_volume [216.1538]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.2663 1.0
N N1 3 0.0000 0.0000 0.0000 1.0
]
|
[0.895,0.901,0.413,0.879,0.476,0.85,0.583,0.655,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.738,0.624,0.462,0.306,0.088,0.005,0.004,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2212013
|
B2Cd3O6
|
data_[Cd6B4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.7860]
_cell_length_b [5.9680]
_cell_length_c [9.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cd3(BO3)2]
_chemical_formula_sum '[Cd6 B4 O12]'
_cell_volume [257.4084]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.5000 0.1890 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
B B2 4 0.0352 0.2399 0.5000 1.0
O O3 8 0.1804 0.2829 0.3680 1.0
O O4 4 0.2427 0.8192 0.5000 1.0
]
|
[0.542,0.392,0.736,0.345,0.891,0.521,0.332,0.589,0.417,0.686,0.742,0.465,0.691,0.709,0.976,0.919,0.598,0.827,0.833,0.783,1.0,0.855,0.797,0.789,0.756,0.714,0.713,0.635,0.585,0.52,0.498,0.479,0.435,0.411,0.403,0.393,0.344,0.325,0.309,0.287]
|
COD
|
2232226
|
LiSn3Tb5
|
data_[Li2Tb10Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.0122]
_cell_length_b [9.0122]
_cell_length_c [6.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [LiTb5Sn3]
_chemical_formula_sum '[Li2 Tb10 Sn6]'
_cell_volume [462.4326]
_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 1.0
Tb Tb1 6 0.0000 0.2509 0.2500 1.0
Tb Tb2 4 0.3333 0.6667 0.0000 1.0
Sn Sn3 6 0.0000 0.3931 0.7500 1.0
]
|
[0.517,0.383,0.471,0.253,0.489,0.776,0.7,0.82,0.846,0.705,0.413,0.879,0.677,0.336,0.815,0.657,0.517,0.825,0.914,0.989,1.0,0.773,0.649,0.572,0.37,0.267,0.237,0.231,0.208,0.197,0.185,0.121,0.121,0.106,0.102,0.083,0.069,0.066,0.066,0.066]
|
COD
|
2237250
|
O12P4RbYb
|
data_[Rb4Yb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Yb 1.1000 1.7500 1.0840
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2022]
_cell_length_b [8.7975]
_cell_length_c [12.6834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbYb(PO3)4]
_chemical_formula_sum '[Rb4 Yb4 P16 O48]'
_cell_volume [941.4676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2693 0.0652 0.9577 1.0
Yb Yb1 4 0.1838 0.7275 0.1823 1.0
P P2 4 0.1105 0.0916 0.2578 1.0
P P3 4 0.1743 0.1715 0.6327 1.0
P P4 4 0.3021 0.6123 0.9760 1.0
P P5 4 0.4756 0.0245 0.7205 1.0
O O6 4 0.0230 0.6773 0.2555 1.0
O O7 4 0.0697 0.2434 0.5063 1.0
O O8 4 0.0737 0.5414 0.6749 1.0
O O9 4 0.1294 0.0274 0.6642 1.0
O O10 4 0.2020 0.6717 0.0176 1.0
O O11 4 0.2202 0.2086 0.2444 1.0
O O12 4 0.2319 0.0466 0.4034 1.0
O O13 4 0.3387 0.7147 0.9024 1.0
O O14 4 0.3447 0.1572 0.6552 1.0
O O15 4 0.3659 0.5941 0.6976 1.0
O O16 4 0.4279 0.5858 0.2821 1.0
O O17 4 0.4636 0.5496 0.1006 1.0
]
|
[0.305,0.303,0.352,0.704,0.652,0.294,0.761,0.481,0.493,0.527,0.502,0.652,0.561,0.851,0.559,0.362,0.305,0.652,0.411,0.352,1.0,0.961,0.87,0.741,0.715,0.624,0.612,0.573,0.571,0.539,0.486,0.466,0.46,0.453,0.437,0.421,0.4,0.399,0.387,0.38]
|
COD
|
2022680
|
Rh2S3
|
data_[Rh8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.4672]
_cell_length_b [5.9854]
_cell_length_c [6.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rh2S3]
_chemical_formula_sum '[Rh8 S12]'
_cell_volume [311.1310]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rh Rh0 8 0.1064 0.2513 0.0335 1.0
S S1 8 0.1517 0.3910 0.3931 1.0
S S2 4 0.0000 0.0479 0.7500 1.0
]
|
[0.401,0.233,0.616,0.689,0.735,0.389,0.776,0.323,0.518,0.959,0.851,0.669,0.424,0.717,0.932,0.821,0.826,0.95,0.713,0.758,1.0,0.982,0.939,0.932,0.849,0.811,0.728,0.661,0.635,0.476,0.432,0.382,0.38,0.376,0.351,0.318,0.314,0.291,0.279,0.269]
|
COD
|
2220381
|
Bi2Cl10H8K4O4
|
data_[K16Bi8H32Cl40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4310]
_cell_length_b [21.8444]
_cell_length_c [12.2561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2BiH4Cl5O2]
_chemical_formula_sum '[K16 Bi8 H32 Cl40 O16]'
_cell_volume [2257.2076]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0260 0.0477 0.8095 1.0
K K1 4 0.0520 0.2500 0.8405 1.0
K K2 4 0.2104 0.2500 0.1663 1.0
Bi Bi3 8 0.1322 0.1501 0.4969 1.0
H H4 8 0.0720 0.1420 0.0350 1.0
H H5 8 0.2050 0.5190 0.6290 1.0
H H6 8 0.2220 0.1400 0.9870 1.0
H H7 8 0.2230 0.5550 0.7070 1.0
Cl Cl8 8 0.0037 0.1494 0.2994 1.0
Cl Cl9 8 0.0791 0.5711 0.4406 1.0
Cl Cl10 8 0.1580 0.5654 0.9518 1.0
Cl Cl11 8 0.2421 0.6540 0.2012 1.0
Cl Cl12 4 0.0636 0.7500 0.4378 1.0
Cl Cl13 4 0.1710 0.7500 0.9270 1.0
O O14 8 0.1305 0.1619 0.0001 1.0
O O15 8 0.2459 0.5209 0.6858 1.0
]
|
[0.865,0.486,0.483,0.474,0.18,0.271,0.372,0.51,0.528,0.37,0.81,0.891,0.485,0.923,0.476,0.871,0.569,0.179,0.513,0.691,1.0,0.717,0.682,0.611,0.479,0.433,0.427,0.418,0.383,0.33,0.326,0.319,0.314,0.313,0.279,0.275,0.274,0.272,0.271,0.266]
|
COD
|
2008059
|
H8MgNa2O12S2
|
data_[Na4Mg2H16S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5395]
_cell_length_b [8.2470]
_cell_length_c [11.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2MgH8(SO6)2]
_chemical_formula_sum '[Na4 Mg2 H16 S4 O24]'
_cell_volume [499.2811]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1308 0.0704 0.3617 1.0
Mg Mg1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.1940 0.7370 0.0440 1.0
H H3 4 0.2100 0.6140 0.3480 1.0
H H4 4 0.2190 0.0320 0.8240 1.0
H H5 4 0.3180 0.7000 0.6360 1.0
S S6 4 0.3694 0.2093 0.6364 1.0
O O7 4 0.1271 0.5376 0.3398 1.0
O O8 4 0.1771 0.7085 0.5810 1.0
O O9 4 0.2091 0.0789 0.5800 1.0
O O10 4 0.3057 0.1370 0.0705 1.0
O O11 4 0.3476 0.2287 0.7663 1.0
O O12 4 0.3708 0.6716 0.8678 1.0
]
|
[0.753,0.767,0.256,0.413,0.523,0.753,0.786,0.662,0.436,0.406,0.36,0.794,0.305,0.433,0.562,0.703,0.386,0.364,0.95,0.377,1.0,0.915,0.89,0.641,0.639,0.541,0.526,0.522,0.494,0.475,0.474,0.452,0.451,0.45,0.448,0.435,0.434,0.387,0.377,0.372]
|
COD
|
2011086
|
C6Cs2KMnN6
|
data_[Cs4K2Mn2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6170]
_cell_length_b [8.2130]
_cell_length_c [13.3643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2KMn(CN)6]
_chemical_formula_sum '[Cs4 K2 Mn2 C12 N12]'
_cell_volume [693.3349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2775 0.0760 0.7519 1.0
K K1 2 0.5000 0.0000 0.5000 1.0
Mn Mn2 2 0.0000 0.0000 0.0000 1.0
C C3 4 0.0922 0.0253 0.1703 1.0
C C4 4 0.1694 0.7043 0.5430 1.0
C C5 4 0.2485 0.1297 0.0344 1.0
N N6 4 0.1434 0.0441 0.2691 1.0
N N7 4 0.2704 0.6783 0.0695 1.0
N N8 4 0.3955 0.2043 0.0567 1.0
]
|
[0.53,0.299,0.178,0.565,0.301,0.392,0.56,0.3,0.397,0.85,0.397,0.398,0.24,0.847,0.816,0.552,0.464,0.589,0.629,0.359,1.0,0.841,0.839,0.802,0.783,0.698,0.659,0.656,0.651,0.603,0.602,0.542,0.53,0.493,0.463,0.446,0.44,0.436,0.41,0.405]
|
COD
|
1560897
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7650]
_cell_length_b [8.9080]
_cell_length_c [12.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1007.0580]
_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 4 0.2771 0.1900 0.4992 1.0
P P1 4 0.0036 0.0026 0.6721 1.0
P P2 4 0.2313 0.5503 0.6646 1.0
P P3 4 0.2417 0.5483 0.3350 1.0
P P4 4 0.3151 0.7449 0.9999 1.0
P P5 4 0.4956 0.5039 0.7979 1.0
O O6 4 0.0809 0.1227 0.6152 1.0
O O7 4 0.0815 0.1157 0.3799 1.0
O O8 4 0.1011 0.5836 0.7428 1.0
O O9 4 0.1244 0.5814 0.2479 1.0
O O10 4 0.2086 0.6880 0.5921 1.0
O O11 4 0.2217 0.6912 0.4030 1.0
O O12 4 0.2244 0.0955 0.8887 1.0
O O13 4 0.2298 0.0943 0.1141 1.0
O O14 4 0.2914 0.5820 0.0002 1.0
O O15 4 0.3809 0.5921 0.7250 1.0
O O16 4 0.4012 0.5790 0.2869 1.0
O O17 4 0.4113 0.1165 0.3516 1.0
O O18 4 0.4141 0.1186 0.6484 1.0
O O19 4 0.4697 0.6870 0.5029 1.0
]
|
[0.27,0.273,0.273,0.342,0.57,0.57,0.225,0.342,0.523,0.523,0.667,0.667,0.67,0.467,0.912,0.457,0.477,0.477,0.67,0.704,1.0,0.865,0.816,0.763,0.669,0.654,0.653,0.587,0.585,0.555,0.545,0.535,0.505,0.479,0.463,0.462,0.451,0.443,0.435,0.41]
|
COD
|
2300644
|
O96Si48
|
data_[Si48O96]
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 [Cmcm]
_cell_length_a [18.1100]
_cell_length_b [20.5300]
_cell_length_c [7.5280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [2798.8976]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.1940 0.4243 0.5425 1.0
Si Si1 16 0.1965 0.1899 0.5439 1.0
Si Si2 8 0.0840 0.3801 0.2500 1.0
Si Si3 8 0.0852 0.2218 0.2500 1.0
O O4 16 0.1227 0.4077 0.0760 1.0
O O5 16 0.1236 0.1950 0.0730 1.0
O O6 16 0.2378 0.1217 0.5028 1.0
O O7 8 0.0918 0.3011 0.2500 1.0
O O8 8 0.1722 0.4196 0.7500 1.0
O O9 8 0.1723 0.1902 0.7500 1.0
O O10 8 0.2200 0.5000 0.0000 1.0
O O11 8 0.2500 0.2500 0.0000 1.0
O O12 4 0.0000 0.1962 0.2500 1.0
O O13 4 0.0000 0.4039 0.2500 1.0
]
|
[0.301,0.262,0.39,0.694,0.559,0.457,0.6,0.768,0.17,0.409,0.549,0.145,0.458,0.442,0.291,0.17,0.537,0.291,0.678,0.842,1.0,0.991,0.874,0.619,0.534,0.424,0.422,0.384,0.354,0.351,0.33,0.317,0.282,0.279,0.25,0.249,0.24,0.234,0.226,0.212]
|
COD
|
2105133
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [3.1597]
_cell_length_b [11.9774]
_cell_length_c [9.3174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [349.8532]
_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 0.1190 0.2115 0.9992 1.0
Cu Cu1 4 0.3804 0.6065 0.2328 1.0
C C2 4 0.4570 0.6408 0.7682 1.0
O O3 4 0.0950 0.1480 0.4090 1.0
O O4 4 0.1510 0.0806 0.1180 1.0
O O5 4 0.3340 0.6350 0.6310 1.0
O O6 4 0.3730 0.0551 0.6631 1.0
O O7 4 0.4370 0.7340 0.8367 1.0
]
|
[0.66,0.66,0.196,0.196,0.196,0.196,0.66,0.66,0.724,0.724,0.808,0.196,0.196,0.196,0.808,0.685,0.685,0.655,0.655,0.685,1.0,0.993,0.784,0.784,0.777,0.768,0.594,0.593,0.552,0.532,0.438,0.43,0.428,0.426,0.405,0.323,0.316,0.314,0.31,0.292]
|
COD
|
2103314
|
GeLiO5Ta
|
data_[Li4Ta4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5773]
_cell_length_b [8.1188]
_cell_length_c [7.4910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTaGeO5]
_chemical_formula_sum '[Li4 Ta4 Ge4 O20]'
_cell_volume [400.9126]
_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 0.3128 0.7500 1.0
Ta Ta1 4 0.0000 0.0000 0.0000 1.0
Ge Ge2 4 0.0000 0.3605 0.2500 1.0
O O3 8 0.0008 0.2369 0.0600 1.0
O O4 8 0.1991 0.4985 0.8505 1.0
O O5 4 0.0000 0.0673 0.7500 1.0
]
|
[0.389,0.823,0.392,0.59,0.673,0.59,0.85,0.989,0.897,0.986,0.389,0.751,0.987,0.673,0.3,0.599,0.902,0.627,0.83,0.829,1.0,0.635,0.478,0.261,0.223,0.208,0.207,0.2,0.171,0.15,0.124,0.096,0.088,0.087,0.082,0.072,0.062,0.06,0.048,0.044]
|
COD
|
1560884
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9980]
_cell_length_b [8.7430]
_cell_length_c [8.9440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1016.4097]
_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 4 0.0000 0.2228 0.6901 1.0
P P1 8 0.1651 0.2631 0.0489 1.0
P P2 4 0.0000 0.1851 0.2548 1.0
P P3 4 0.1724 0.5000 0.5000 1.0
P P4 4 0.2022 0.0000 0.5000 1.0
O O5 8 0.0939 0.2847 0.1882 1.0
O O6 8 0.1129 0.2720 0.9050 1.0
O O7 8 0.1166 0.4188 0.6178 1.0
O O8 8 0.1483 0.0864 0.6159 1.0
O O9 8 0.2196 0.1112 0.0862 1.0
O O10 8 0.2479 0.3855 0.0822 1.0
O O11 4 0.0000 0.0353 0.1884 1.0
O O12 4 0.0000 0.2083 0.4180 1.0
]
|
[0.476,0.709,0.751,0.996,0.869,0.743,0.887,0.344,0.485,0.57,0.997,0.399,0.751,0.592,0.506,0.413,0.579,0.984,0.254,0.459,1.0,0.962,0.928,0.794,0.763,0.672,0.648,0.563,0.524,0.514,0.434,0.415,0.409,0.392,0.382,0.382,0.381,0.365,0.358,0.35]
|
COD
|
1548892
|
Al4Cr
|
data_[Al24Cr6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.1574]
_cell_length_b [17.4130]
_cell_length_c [5.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al4Cr]
_chemical_formula_sum '[Al24 Cr6]'
_cell_volume [451.4924]
_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
[
Al Al0 4 0.0715 0.2336 0.5621 1.0
Al Al1 4 0.0753 0.3773 0.3243 1.0
Al Al2 4 0.1001 0.0765 0.4558 1.0
Al Al3 4 0.2391 0.2462 0.0760 1.0
Al Al4 4 0.4332 0.6183 0.9229 1.0
Al Al5 2 0.1177 0.5000 0.6353 1.0
Al Al6 2 0.2655 0.0000 0.9952 1.0
Cr Cr7 4 0.4253 0.1368 0.8089 1.0
Cr Cr8 2 0.2728 0.5000 0.1495 1.0
]
|
[0.413,0.413,0.831,0.992,0.957,0.85,0.85,0.907,0.461,0.461,0.74,0.678,0.304,0.585,0.418,0.508,0.745,0.75,0.813,0.679,1.0,0.988,0.886,0.881,0.835,0.671,0.642,0.455,0.436,0.435,0.415,0.412,0.312,0.311,0.309,0.306,0.253,0.251,0.222,0.215]
|
COD
|
2013921
|
H2O2PRb
|
data_[Rb4P4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9835]
_cell_length_b [6.3678]
_cell_length_c [7.5755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbP(HO)2]
_chemical_formula_sum '[Rb4 P4 H8 O8]'
_cell_volume [385.1182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1313 0.2500 0.3620 1.0
P P1 4 0.1153 0.2500 0.8289 1.0
H H2 4 0.0090 0.2500 0.9370 1.0
H H3 4 0.2450 0.2500 0.9390 1.0
O O4 8 0.1203 0.0504 0.7297 1.0
]
|
[0.338,0.643,0.261,0.533,0.293,0.575,0.247,0.321,0.395,0.509,0.761,0.557,0.704,0.493,0.871,0.497,0.429,0.618,0.739,0.539,1.0,0.732,0.451,0.378,0.336,0.282,0.281,0.276,0.271,0.263,0.246,0.231,0.227,0.224,0.204,0.189,0.184,0.179,0.178,0.168]
|
COD
|
2013036
|
Mg21Zn25
|
data_[Mg126Zn150]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [25.7758]
_cell_length_b [25.7758]
_cell_length_c [8.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mg21Zn25]
_chemical_formula_sum '[Mg126 Zn150]'
_cell_volume [5041.7118]
_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
[
Mg Mg0 36 0.0005 0.8832 0.0645 1.0
Mg Mg1 36 0.0014 0.7704 0.5463 1.0
Mg Mg2 36 0.0199 0.4619 0.9166 1.0
Mg Mg3 18 0.0000 0.3072 0.7500 1.0
Zn Zn4 36 0.0576 0.1795 0.2506 1.0
Zn Zn5 36 0.0586 0.8248 0.2525 1.0
Zn Zn6 36 0.0965 0.5481 0.6676 1.0
Zn Zn7 18 0.0000 0.0608 0.2500 1.0
Zn Zn8 18 0.0000 0.4420 0.2500 1.0
Zn Zn9 6 0.0000 0.0000 0.0000 1.0
]
|
[0.331,0.604,0.467,0.789,0.723,0.984,0.497,0.593,0.682,0.645,0.23,0.789,0.782,0.877,0.446,0.927,0.865,0.984,0.964,0.202,1.0,0.79,0.758,0.734,0.716,0.315,0.277,0.261,0.208,0.152,0.14,0.137,0.133,0.124,0.113,0.111,0.097,0.095,0.092,0.091]
|
COD
|
1549780
|
H4NO3V
|
data_[V4H16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.9045]
_cell_length_b [11.7945]
_cell_length_c [5.8231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [VH4NO3]
_chemical_formula_sum '[V4 H16 N4 O12]'
_cell_volume [336.8438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4644 0.1744 0.2500 1.0
H H1 8 0.0530 0.6210 0.6370 1.0
H H2 4 0.0710 0.0419 0.7500 1.0
H H3 4 0.2040 0.5438 0.7500 1.0
N N4 4 0.0645 0.5871 0.7500 1.0
O O5 4 0.1305 0.1693 0.2500 1.0
O O6 4 0.4180 0.7500 0.0000 1.0
O O7 4 0.4230 0.5422 0.2500 1.0
]
|
[0.167,0.407,0.337,0.716,0.201,0.351,0.407,0.442,0.763,0.427,0.536,0.394,0.475,0.625,0.398,0.851,0.734,0.85,0.733,0.65,1.0,0.657,0.616,0.488,0.481,0.422,0.416,0.258,0.258,0.243,0.19,0.19,0.189,0.187,0.168,0.162,0.152,0.142,0.141,0.14]
|
COD
|
2240649
|
GeO3Sr
|
data_[Sr1Ge1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7978]
_cell_length_b [3.7978]
_cell_length_c [3.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrGeO3]
_chemical_formula_sum '[Sr1 Ge1 O3]'
_cell_volume [54.7768]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1.0
Ge Ge1 1 0.5000 0.5000 0.5000 1.0
O O2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.532,0.778,0.992,0.662,0.887,0.457,0.939,0.599,0.833,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.797,0.705,0.654,0.561,0.299,0.143,0.044,0.037,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
4323043
|
H6NO6PV
|
data_[V2P2H12N2O12]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7756]
_cell_length_b [4.9147]
_cell_length_c [8.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VPH6NO6]
_chemical_formula_sum '[V2 P2 H12 N2 O12]'
_cell_volume [281.4641]
_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 0.3596 0.6106 0.1598 1.0
P P1 2 0.3668 0.6585 0.7772 1.0
H H2 2 0.0655 0.3791 0.0004 1.0
H H3 2 0.0813 0.1590 0.4369 1.0
H H4 2 0.1530 0.3181 0.5737 1.0
H H5 2 0.1826 0.0219 0.5701 1.0
H H6 2 0.2388 0.1401 0.0285 1.0
H H7 2 0.2773 0.1952 0.4655 1.0
N N8 2 0.1765 0.1741 0.5110 1.0
O O9 2 0.1661 0.6950 0.6985 1.0
O O10 2 0.1669 0.3020 0.0622 1.0
O O11 2 0.1833 0.7486 0.2525 1.0
O O12 2 0.3736 0.7792 0.9483 1.0
O O13 2 0.4191 0.3559 0.7777 1.0
O O14 2 0.4725 0.3302 0.3053 1.0
]
|
[0.309,0.345,0.341,0.292,0.292,0.433,0.433,0.909,0.863,0.2,0.746,0.248,0.248,0.732,0.746,0.233,0.57,0.566,0.566,0.458,1.0,0.992,0.983,0.974,0.945,0.846,0.844,0.825,0.81,0.771,0.769,0.763,0.763,0.746,0.736,0.726,0.688,0.685,0.67,0.668]
|
COD
|
1501632
|
B2Cu2O6Sr
|
data_[Sr4Cu8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.9906]
_cell_length_b [8.9906]
_cell_length_c [6.6480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [SrCu2(BO3)2]
_chemical_formula_sum '[Sr4 Cu8 B8 O24]'
_cell_volume [537.3637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.0000 1.0
Cu Cu1 8 0.1145 0.1145 0.2884 1.0
B B2 8 0.2054 0.2054 0.7390 1.0
O O3 16 0.1458 0.3276 0.2573 1.0
O O4 8 0.0995 0.0995 0.6995 1.0
]
|
[0.729,0.782,0.644,0.758,0.312,0.485,0.288,0.912,0.372,0.428,0.744,0.782,0.988,0.644,0.445,0.591,0.918,0.501,0.988,0.717,1.0,0.93,0.853,0.695,0.611,0.551,0.535,0.465,0.306,0.3,0.292,0.288,0.228,0.228,0.22,0.213,0.167,0.149,0.147,0.146]
|
COD
|
2022905
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0950]
_cell_length_b [6.7696]
_cell_length_c [7.5590]
_cell_angle_alpha [97.5760]
_cell_angle_beta [100.3400]
_cell_angle_gamma [107.5790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [286.6827]
_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 0.4921 0.7143 0.3623 1.0
B B1 2 0.2310 0.8289 0.6373 1.0
B B2 2 0.2990 0.6411 0.8952 1.0
B B3 2 0.3490 0.1603 0.2217 1.0
O O4 2 0.1210 0.9871 0.1477 1.0
O O5 2 0.1360 0.6862 0.4545 1.0
O O6 2 0.1470 0.0141 0.6357 1.0
O O7 2 0.1550 0.7238 0.7784 1.0
O O8 2 0.2320 0.6397 0.0744 1.0
O O9 2 0.2700 0.4179 0.8162 1.0
O O10 2 0.3040 0.3357 0.3384 1.0
O O11 2 0.4420 0.2321 0.0658 1.0
O O12 2 0.4930 0.9131 0.6641 1.0
]
|
[0.411,0.635,0.468,0.648,0.536,0.342,0.575,0.285,0.816,0.271,0.608,0.84,0.963,0.447,0.765,0.43,0.524,0.604,0.367,0.647,1.0,0.843,0.61,0.583,0.576,0.552,0.503,0.472,0.464,0.454,0.45,0.39,0.378,0.343,0.327,0.324,0.307,0.277,0.266,0.249]
|
COD
|
2108458
|
As2HgPbS5
|
data_[Hg4As8Pb4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.2460]
_cell_length_b [4.2897]
_cell_length_c [9.5257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgAs2PbS5]
_chemical_formula_sum '[Hg4 As8 Pb4 S20]'
_cell_volume [868.1625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0851 0.7500 0.4835 1.0
As As1 8 0.0517 0.1350 0.8082 0.5
As As2 8 0.1285 0.1290 0.1430 0.5
Pb Pb3 4 0.2115 0.7500 0.8367 1.0
S S4 4 0.0038 0.7500 0.6610 1.0
S S5 4 0.0866 0.7500 0.9756 1.0
S S6 4 0.1430 0.2500 0.6898 1.0
S S7 4 0.1656 0.7500 0.3066 1.0
S S8 4 0.2236 0.2500 0.0596 1.0
]
|
[0.207,0.741,0.279,0.754,0.763,0.49,0.207,0.173,0.789,0.48,0.289,0.518,0.35,0.735,0.297,0.506,0.269,0.254,0.789,0.482,1.0,0.625,0.536,0.232,0.214,0.213,0.211,0.146,0.139,0.116,0.111,0.11,0.11,0.092,0.089,0.089,0.086,0.082,0.074,0.067]
|
COD
|
2107526
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9435]
_cell_length_b [3.9435]
_cell_length_c [4.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [62.8284]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5250 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 2 0.0000 0.5000 0.5720 1.0
O O3 1 0.5000 0.5000 0.0720 1.0
]
|
[0.735,0.632,0.745,0.632,0.624,0.735,0.624,0.937,0.826,0.826,0.845,0.845,0.848,0.937,0.775,0.895,0.895,0.775,0.797,0.788,1.0,0.982,0.933,0.921,0.918,0.902,0.878,0.802,0.801,0.729,0.72,0.701,0.692,0.684,0.581,0.565,0.514,0.495,0.489,0.489]
|
COD
|
2216267
|
H16Ho2O20S3
|
data_[Ho8H64S12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4660]
_cell_length_b [6.6966]
_cell_length_c [18.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2H16S3O20]
_chemical_formula_sum '[Ho8 H64 S12 O80]'
_cell_volume [1604.5868]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1663 0.0205 0.8920 1.0
H H1 8 0.0001 0.1720 0.5433 1.0
H H2 8 0.0080 0.3090 0.9023 1.0
H H3 8 0.0110 0.2916 0.3590 1.0
H H4 8 0.0392 0.1010 0.1460 1.0
H H5 8 0.1163 0.4240 0.0280 1.0
H H6 8 0.1365 0.3940 0.5116 1.0
H H7 8 0.1826 0.4550 0.6842 1.0
H H8 8 0.2466 0.0230 0.7508 1.0
S S9 8 0.2190 0.0266 0.5893 1.0
S S10 4 0.0000 0.3197 0.7500 1.0
O O11 8 0.0161 0.1652 0.3603 1.0
O O12 8 0.0348 0.4445 0.6933 1.0
O O13 8 0.0407 0.2333 0.9358 1.0
O O14 8 0.0845 0.1928 0.7874 1.0
O O15 8 0.1483 0.0730 0.5157 1.0
O O16 8 0.1576 0.4829 0.5448 1.0
O O17 8 0.1623 0.0344 0.6494 1.0
O O18 8 0.1988 0.3240 0.3981 1.0
O O19 8 0.2382 0.3288 0.9174 1.0
O O20 8 0.2442 0.4868 0.7027 1.0
]
|
[0.453,0.597,0.222,0.3,0.5,0.674,0.42,0.866,0.595,0.551,0.885,0.953,0.882,0.823,0.62,0.578,0.335,0.781,0.497,0.642,1.0,0.823,0.752,0.741,0.702,0.584,0.556,0.528,0.499,0.498,0.492,0.491,0.458,0.433,0.43,0.43,0.429,0.417,0.407,0.406]
|
COD
|
2300620
|
MnSi
|
data_[Mn4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.5662]
_cell_length_b [4.5662]
_cell_length_c [4.5662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [MnSi]
_chemical_formula_sum '[Mn4 Si4]'
_cell_volume [95.2061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1369 0.1369 0.1369 1.0
Si Si1 4 0.1545 0.3456 0.6544 1.0
]
|
[0.87,0.87,0.87,0.87,0.87,0.87,0.542,0.542,0.542,0.542,0.542,0.542,0.542,0.542,0.542,0.833,0.833,0.833,0.833,0.833,1.0,0.975,0.953,0.939,0.936,0.929,0.79,0.773,0.77,0.767,0.766,0.752,0.741,0.74,0.72,0.433,0.432,0.427,0.424,0.42]
|
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