Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
20
| CIF
stringlengths 765
1.72k
| Condition Vector
stringlengths 195
239
|
|---|---|---|---|---|
COD
|
2240276
|
C12Fe2N12Pt3
|
data_[Fe4Pt6C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0140]
_cell_length_b [13.8250]
_cell_length_c [7.5720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2Pt3(CN)12]
_chemical_formula_sum '[Fe4 Pt6 C24 N24]'
_cell_volume [1633.7808]
_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 0.2500 0.2500 0.0000 1.0
Pt Pt1 4 0.1945 0.5000 0.4775 1.0
Pt Pt2 2 0.0000 0.0000 0.0000 1.0
C C3 8 0.0859 0.1023 0.9810 1.0
C C4 8 0.1928 0.3988 0.6627 1.0
C C5 8 0.2001 0.4002 0.2915 1.0
N N6 8 0.1335 0.1622 0.9716 1.0
N N7 8 0.1961 0.3423 0.7727 1.0
N N8 8 0.2081 0.3449 0.1843 1.0
]
|
[0.19,0.371,0.41,0.301,0.465,0.385,0.833,0.752,0.471,0.585,0.812,0.779,0.19,0.707,0.627,0.7,0.973,0.745,0.813,0.585,1.0,0.96,0.845,0.78,0.697,0.668,0.653,0.65,0.619,0.61,0.604,0.537,0.505,0.5,0.499,0.478,0.472,0.471,0.465,0.457]
|
COD
|
2102136
|
C7H10O2
|
data_[H80C56O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [13.4260]
_cell_length_b [13.6900]
_cell_length_c [6.9870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H10C7O2]
_chemical_formula_sum '[H80 C56 O16]'
_cell_volume [1284.2242]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0280 0.6087 0.2880 1.0
H H1 8 0.1140 0.0083 0.3940 1.0
H H2 8 0.1215 0.0426 0.1800 1.0
H H3 8 0.1298 0.6816 0.9558 1.0
H H4 8 0.1561 0.7476 0.7793 1.0
H H5 8 0.1597 0.6127 0.5780 1.0
H H6 8 0.1756 0.1878 0.8620 1.0
H H7 8 0.1857 0.1505 0.6508 1.0
H H8 8 0.1927 0.0764 0.8210 1.0
H H9 8 0.2304 0.5913 0.7520 1.0
C C10 8 0.0091 0.0296 0.7630 1.0
C C11 8 0.0103 0.7038 0.7793 1.0
C C12 8 0.0514 0.1196 0.7670 1.0
C C13 8 0.1012 0.5108 0.7630 1.0
C C14 8 0.1200 0.6897 0.8192 1.0
C C15 8 0.1611 0.1349 0.7761 1.0
C C16 8 0.1616 0.6013 0.7150 1.0
O O17 8 0.0264 0.2128 0.2210 1.0
O O18 8 0.0677 0.5490 0.2620 1.0
]
|
[0.144,0.283,0.319,0.289,0.412,0.216,0.461,0.408,0.71,0.929,0.477,0.967,0.92,0.438,0.937,0.697,0.983,0.936,0.438,0.819,1.0,0.536,0.419,0.388,0.266,0.245,0.227,0.217,0.204,0.196,0.188,0.186,0.184,0.182,0.179,0.172,0.161,0.151,0.146,0.145]
|
COD
|
2019732
|
C6H5IN2O2
|
data_[H20C24I4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
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 [12.5219]
_cell_length_b [4.2601]
_cell_length_c [16.2971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6I(NO)2]
_chemical_formula_sum '[H20 C24 I4 N8 O8]'
_cell_volume [793.8568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0888 0.7158 0.5437 1.0
H H1 4 0.2085 0.5894 0.1830 1.0
H H2 4 0.3770 0.2000 0.7740 1.0
H H3 4 0.4261 0.2390 0.0829 1.0
H H4 4 0.4410 0.1200 0.2260 1.0
C C5 4 0.1571 0.6780 0.0511 1.0
C C6 4 0.1871 0.6410 0.9785 1.0
C C7 4 0.2289 0.5580 0.1348 1.0
C C8 4 0.2878 0.0260 0.4927 1.0
C C9 4 0.3300 0.1080 0.6483 1.0
C C10 4 0.3590 0.1500 0.5759 1.0
I I11 4 0.0702 0.6668 0.3567 1.0
N N12 4 0.3287 0.0800 0.4212 1.0
N N13 4 0.4039 0.2170 0.7324 1.0
O O14 4 0.2637 0.0410 0.3431 0.5
O O15 4 0.3161 0.6300 0.8672 0.5
O O16 4 0.3804 0.1700 0.9264 0.5
O O17 4 0.4261 0.1720 0.4381 0.5
]
|
[0.508,0.471,0.734,0.266,0.181,0.633,0.821,0.743,0.536,0.409,0.409,0.264,0.763,0.568,0.241,0.338,0.288,0.306,0.241,0.508,1.0,0.708,0.688,0.558,0.531,0.499,0.462,0.46,0.439,0.42,0.403,0.384,0.38,0.363,0.348,0.347,0.32,0.311,0.31,0.308]
|
COD
|
2218272
|
C6H16N10PdS6
|
data_[H32Pd2C12S12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1360]
_cell_length_b [12.9660]
_cell_length_c [8.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16PdC6(S3N5)2]
_chemical_formula_sum '[H32 Pd2 C12 S12 N20]'
_cell_volume [929.2015]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0068 0.2054 0.3175 1.0
H H1 4 0.0332 0.1795 0.8429 1.0
H H2 4 0.1874 0.6187 0.0489 1.0
H H3 4 0.2911 0.6759 0.9339 1.0
H H4 4 0.3184 0.0840 0.9835 1.0
H H5 4 0.3736 0.1012 0.4134 1.0
H H6 4 0.4743 0.1307 0.0534 1.0
H H7 4 0.4927 0.6409 0.1904 1.0
Pd Pd8 2 0.0000 0.0000 0.0000 1.0
C C9 4 0.1354 0.7370 0.5336 1.0
C C10 4 0.3204 0.0849 0.2012 1.0
C C11 4 0.4076 0.1339 0.7055 1.0
S S12 4 0.1316 0.0300 0.2331 1.0
S S13 4 0.1906 0.6275 0.4352 1.0
S S14 4 0.2293 0.0773 0.6726 1.0
N N15 4 0.0189 0.7370 0.6358 1.0
N N16 4 0.2134 0.6761 0.0019 1.0
N N17 4 0.3774 0.1017 0.0641 1.0
N N18 4 0.4105 0.1121 0.3216 1.0
N N19 4 0.4666 0.6747 0.7713 1.0
]
|
[0.394,0.643,0.329,0.431,0.4,0.457,0.782,0.254,0.549,0.363,0.525,0.369,0.599,0.352,0.305,0.689,0.628,0.921,0.372,0.519,1.0,0.975,0.956,0.929,0.843,0.804,0.798,0.795,0.766,0.748,0.73,0.725,0.695,0.666,0.658,0.647,0.634,0.593,0.577,0.571]
|
COD
|
2211460
|
C7H7ClCoN2O4
|
data_[Co4H28C28N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7105]
_cell_length_b [16.3220]
_cell_length_c [8.0745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH7C7N2ClO4]
_chemical_formula_sum '[Co4 H28 C28 N8 Cl4 O16]'
_cell_volume [922.0949]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.5000 0.0000 1.0
H H1 8 0.0184 0.7043 0.4092 1.0
H H2 8 0.0615 0.1086 0.4382 1.0
H H3 8 0.0649 0.1857 0.1507 1.0
H H4 4 0.0000 0.0653 0.7500 1.0
C C5 8 0.0103 0.2499 0.8376 1.0
C C6 8 0.0494 0.1394 0.0702 1.0
C C7 8 0.2269 0.0847 0.1520 1.0
C C8 4 0.0000 0.1223 0.7500 1.0
N N9 8 0.0168 0.1696 0.8891 1.0
Cl Cl10 4 0.0000 0.3968 0.2500 1.0
O O11 8 0.1820 0.5732 0.4417 1.0
O O12 8 0.2393 0.4420 0.6917 1.0
]
|
[0.636,0.376,0.308,0.536,0.862,0.585,0.455,0.791,0.298,0.915,0.376,0.896,0.502,0.16,0.85,0.49,0.569,0.415,0.518,0.654,1.0,0.806,0.716,0.536,0.531,0.501,0.445,0.405,0.389,0.378,0.342,0.324,0.292,0.275,0.265,0.259,0.258,0.245,0.237,0.231]
|
COD
|
2237564
|
C8H8BrNO
|
data_[H32C32Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7250]
_cell_length_b [9.3876]
_cell_length_c [14.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8BrNO]
_chemical_formula_sum '[H32 C32 Br4 N4 O4]'
_cell_volume [806.9628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0958 0.5568 0.7658 1.0
H H1 4 0.1737 0.0525 0.5151 1.0
H H2 4 0.2473 0.0538 0.8596 1.0
H H3 4 0.2845 0.0662 0.1626 1.0
H H4 4 0.3344 0.6195 0.2431 1.0
H H5 4 0.3574 0.1656 0.8131 1.0
H H6 4 0.3628 0.1959 0.9233 1.0
H H7 4 0.4434 0.5015 0.8931 1.0
C C8 4 0.0538 0.2318 0.7984 1.0
C C9 4 0.1961 0.2480 0.5805 1.0
C C10 4 0.2745 0.1551 0.8534 1.0
C C11 4 0.2746 0.1194 0.5637 1.0
C C12 4 0.3405 0.1541 0.1518 1.0
C C13 4 0.3510 0.6867 0.8103 1.0
C C14 4 0.4341 0.6854 0.2931 1.0
C C15 4 0.4988 0.5894 0.8817 1.0
Br Br16 4 0.1137 0.7090 0.4937 1.0
N N17 4 0.1245 0.6467 0.7558 1.0
O O18 4 0.0411 0.1384 0.3039 1.0
]
|
[0.21,0.213,0.237,0.445,0.574,0.552,0.268,0.35,0.31,0.579,0.544,0.675,0.313,0.532,0.377,0.693,0.3,0.435,0.445,0.471,1.0,0.975,0.956,0.384,0.369,0.337,0.328,0.296,0.281,0.276,0.263,0.259,0.257,0.256,0.248,0.245,0.241,0.235,0.23,0.217]
|
COD
|
2019133
|
Ge4K2O9
|
data_[K12Ge24O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [11.8461]
_cell_length_b [11.8461]
_cell_length_c [9.8009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [K2Ge4O9]
_chemical_formula_sum '[K12 Ge24 O54]'
_cell_volume [1191.0977]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 12 0.0018 0.3366 0.4280 1.0
Ge Ge1 12 0.1508 0.4861 0.7141 1.0
Ge Ge2 6 0.0000 0.1762 0.7500 1.0
Ge Ge3 4 0.3333 0.6667 0.4620 1.0
Ge Ge4 2 0.0000 0.0000 0.0000 1.0
O O5 12 0.0699 0.1498 0.3849 1.0
O O6 12 0.1137 0.3255 0.6684 1.0
O O7 12 0.1840 0.5817 0.5698 1.0
O O8 12 0.2526 0.5161 0.8517 1.0
O O9 6 0.0000 0.4762 0.7500 1.0
]
|
[0.595,0.494,0.425,0.804,0.529,0.895,0.909,0.798,0.437,0.831,0.388,0.192,0.806,0.846,0.562,0.595,0.927,0.917,0.94,0.962,1.0,0.602,0.553,0.4,0.381,0.36,0.359,0.272,0.266,0.262,0.236,0.207,0.194,0.183,0.174,0.171,0.171,0.122,0.12,0.108]
|
COD
|
2012642
|
C4H9Cl3Sn
|
data_[Sn2H18C8Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2890]
_cell_length_b [10.3410]
_cell_length_c [7.6320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnH9C4Cl3]
_chemical_formula_sum '[Sn2 H18 C8 Cl6]'
_cell_volume [457.6616]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0921 0.7500 0.5135 1.0
H H1 4 0.0946 0.5532 0.2075 1.0
H H2 4 0.1661 0.6290 0.0583 1.0
H H3 4 0.2726 0.1725 0.8804 1.0
H H4 4 0.3319 0.6290 0.2761 1.0
H H5 2 0.2265 0.2500 0.0356 1.0
C C6 4 0.1722 0.6294 0.1873 1.0
C C7 2 0.0534 0.7500 0.2183 1.0
C C8 2 0.2039 0.2500 0.9039 1.0
Cl Cl9 4 0.2936 0.5754 0.6932 1.0
Cl Cl10 2 0.2397 0.2500 0.4241 1.0
]
|
[0.17,0.53,0.37,0.491,0.356,0.912,0.702,0.396,0.52,0.195,0.706,0.297,0.809,0.569,0.095,0.531,0.43,0.56,0.721,0.54,1.0,0.852,0.781,0.714,0.687,0.672,0.664,0.649,0.614,0.57,0.563,0.554,0.533,0.526,0.526,0.504,0.502,0.493,0.483,0.483]
|
COD
|
2217254
|
C16H14NiO10
|
data_[Ni2H28C32O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3601]
_cell_length_b [14.4390]
_cell_length_c [7.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH14(C8O5)2]
_chemical_formula_sum '[Ni2 H28 C32 O20]'
_cell_volume [794.7563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0060 0.0630 0.6710 1.0
H H2 4 0.1170 0.2221 0.6100 1.0
H H3 4 0.1320 0.0030 0.3780 1.0
H H4 4 0.1662 0.7174 0.7677 1.0
H H5 4 0.2020 0.6236 0.2700 1.0
H H6 4 0.3989 0.6208 0.8285 1.0
H H7 4 0.4715 0.5624 0.3350 1.0
C C8 4 0.2350 0.1320 0.0993 1.0
C C9 4 0.2748 0.7424 0.7925 1.0
C C10 4 0.2857 0.1445 0.6007 1.0
C C11 4 0.2960 0.6627 0.2940 1.0
C C12 4 0.3998 0.1833 0.1369 1.0
C C13 4 0.4148 0.6845 0.8279 1.0
C C14 4 0.4213 0.2190 0.6374 1.0
C C15 4 0.4574 0.6264 0.3311 1.0
O O16 4 0.0588 0.5297 0.7854 1.0
O O17 4 0.1034 0.1715 0.1107 1.0
O O18 4 0.1404 0.1633 0.6202 1.0
O O19 4 0.2296 0.0472 0.0575 1.0
O O20 4 0.3147 0.0660 0.5568 1.0
]
|
[0.186,0.813,0.313,0.342,0.655,0.287,0.29,0.688,0.631,0.725,0.762,0.777,0.9,0.207,0.621,0.754,0.601,0.777,0.363,0.585,1.0,0.478,0.398,0.374,0.326,0.273,0.262,0.261,0.259,0.256,0.233,0.221,0.22,0.215,0.209,0.209,0.209,0.208,0.206,0.203]
|
COD
|
2205547
|
C5H7Cl2N5
|
data_[H28C20N20Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4405]
_cell_length_b [6.4774]
_cell_length_c [9.3684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7C5N5Cl2]
_chemical_formula_sum '[H28 C20 N20 Cl8]'
_cell_volume [815.6082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0164 0.2500 0.3750 1.0
H H1 4 0.0416 0.7500 0.1310 1.0
H H2 4 0.1255 0.7500 0.7770 1.0
H H3 4 0.1355 0.2500 0.8960 1.0
H H4 4 0.1424 0.2500 0.7330 1.0
H H5 4 0.2054 0.7500 0.1200 1.0
H H6 4 0.2310 0.2500 0.1330 1.0
C C7 4 0.0746 0.7500 0.2152 1.0
C C8 4 0.0781 0.7500 0.4509 1.0
C C9 4 0.1250 0.7500 0.6758 1.0
C C10 4 0.1806 0.7500 0.4567 1.0
C C11 4 0.2347 0.7500 0.3279 1.0
N N12 4 0.0214 0.7500 0.3321 1.0
N N13 4 0.0455 0.7500 0.5900 1.0
N N14 4 0.1683 0.2500 0.8153 1.0
N N15 4 0.1756 0.7500 0.2106 1.0
N N16 4 0.2077 0.7500 0.5982 1.0
Cl Cl17 4 0.0641 0.2500 0.1104 1.0
Cl Cl18 4 0.1985 0.2500 0.4426 1.0
]
|
[0.427,0.244,0.389,0.657,0.501,0.489,0.483,0.815,0.851,0.537,0.471,0.888,0.295,0.537,0.75,0.518,0.592,0.824,0.577,0.288,1.0,0.67,0.327,0.306,0.284,0.279,0.276,0.268,0.181,0.175,0.149,0.149,0.141,0.131,0.126,0.122,0.122,0.116,0.114,0.114]
|
COD
|
2219647
|
C14H12Br2CoO6
|
data_[Co4H48C56Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [29.5270]
_cell_length_b [4.7406]
_cell_length_c [11.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH12C14(BrO3)2]
_chemical_formula_sum '[Co4 H48 C56 Br8 O24]'
_cell_volume [1585.3430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0003 0.3971 0.1490 1.0
H H2 8 0.0416 0.4195 0.1135 1.0
H H3 8 0.0763 0.2157 0.7907 1.0
H H4 8 0.1280 0.4610 0.1266 1.0
H H5 8 0.1419 0.0447 0.2928 1.0
H H6 8 0.1908 0.3906 0.0463 1.0
C C7 8 0.0687 0.1242 0.8544 1.0
C C8 8 0.0946 0.2474 0.5103 1.0
C C9 8 0.0999 0.0949 0.4087 1.0
C C10 8 0.1301 0.4390 0.5592 1.0
C C11 8 0.1386 0.1447 0.3593 1.0
C C12 8 0.1677 0.4831 0.5110 1.0
C C13 8 0.1715 0.3393 0.4089 1.0
Br Br14 8 0.2229 0.4122 0.3412 1.0
O O15 8 0.0235 0.3049 0.1373 1.0
O O16 8 0.0331 0.2051 0.8818 1.0
O O17 8 0.0589 0.2221 0.5574 1.0
]
|
[0.715,0.668,0.472,0.749,0.417,0.96,0.97,0.96,0.916,0.256,0.402,0.275,0.749,0.137,0.231,0.688,0.201,0.661,0.916,0.256,1.0,0.574,0.499,0.497,0.39,0.352,0.348,0.335,0.326,0.32,0.287,0.276,0.263,0.24,0.218,0.211,0.202,0.188,0.16,0.152]
|
COD
|
2228068
|
C5H7I3N2Pb
|
data_[H28Pb4C20I12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0417]
_cell_length_b [8.1316]
_cell_length_c [10.5625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7PbC5I3N2]
_chemical_formula_sum '[H28 Pb4 C20 I12 N8]'
_cell_volume [1291.9320]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0708 0.1100 0.3609 1.0
H H1 8 0.1424 0.5261 0.5197 1.0
H H2 8 0.2114 0.1142 0.6731 0.5
H H3 8 0.2307 0.0310 0.7382 0.5
H H4 8 0.2415 0.2091 0.7672 0.5
Pb Pb5 4 0.0000 0.0000 0.0000 1.0
C C6 8 0.0996 0.1682 0.4247 1.0
C C7 8 0.1419 0.0883 0.5186 1.0
I I8 4 0.0414 0.7500 0.2316 1.0
I I9 4 0.1181 0.7500 0.8321 1.0
I I10 4 0.1619 0.2500 0.0578 1.0
C C11 8 0.1824 0.1708 0.6087 0.5
N N12 8 0.1824 0.1708 0.6087 0.5
N N13 8 0.2230 0.1320 0.7177 0.5
]
|
[0.377,0.335,0.419,0.228,0.532,0.137,0.664,0.298,0.243,0.784,0.77,0.504,0.403,0.36,0.292,0.263,0.567,0.352,0.926,0.218,1.0,0.721,0.685,0.582,0.574,0.539,0.471,0.459,0.444,0.443,0.431,0.409,0.404,0.387,0.387,0.372,0.368,0.355,0.316,0.315]
|
COD
|
2232892
|
C7H10F6O4
|
data_[H40C28O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8290]
_cell_length_b [6.7130]
_cell_length_c [9.3470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C7(O2F3)2]
_chemical_formula_sum '[H40 C28 O16 F24]'
_cell_volume [1054.4798]
_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
[
H H0 8 0.0040 0.1490 0.9294 1.0
H H1 8 0.0215 0.4920 0.8364 1.0
H H2 8 0.1369 0.0590 0.2510 1.0
H H3 8 0.1446 0.0980 0.4222 1.0
H H4 8 0.2027 0.0500 0.8830 1.0
C C5 8 0.0661 0.2823 0.7255 1.0
C C6 8 0.1359 0.4172 0.7239 1.0
C C7 8 0.1480 0.0018 0.3493 1.0
C C8 4 0.0000 0.4101 0.7500 1.0
O O9 8 0.0427 0.1856 0.5851 1.0
O O10 8 0.0915 0.1510 0.8504 1.0
F F11 8 0.1109 0.4328 0.1247 1.0
F F12 8 0.1722 0.4980 0.8601 1.0
F F13 8 0.1910 0.3171 0.6845 1.0
]
|
[0.235,0.658,0.658,0.28,0.485,0.607,0.478,0.205,0.772,0.381,0.955,0.733,0.471,0.512,0.549,0.766,0.654,0.682,0.8,0.936,1.0,0.852,0.83,0.807,0.635,0.607,0.603,0.514,0.462,0.413,0.373,0.352,0.31,0.309,0.301,0.296,0.286,0.278,0.274,0.219]
|
COD
|
2108028
|
Fe2O3
|
data_[Fe12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0877]
_cell_length_b [5.0877]
_cell_length_c [13.8487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Fe2O3]
_chemical_formula_sum '[Fe12 O18]'
_cell_volume [310.4391]
_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 12 0.0000 0.0000 0.1442 1.0
O O1 18 0.0000 0.3130 0.2500 1.0
]
|
[0.686,0.478,0.478,0.266,0.544,0.854,0.913,0.686,0.972,0.93,0.796,0.766,0.595,0.544,0.365,0.932,0.972,0.433,0.701,0.478,1.0,0.969,0.697,0.69,0.331,0.216,0.209,0.169,0.163,0.143,0.128,0.126,0.11,0.037,0.037,0.033,0.032,0.025,0.023,0.01]
|
COD
|
2235315
|
C10H6AgNO2
|
data_[Ag8H48C80N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0008]
_cell_length_b [14.3900]
_cell_length_c [9.3431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH6C10NO2]
_chemical_formula_sum '[Ag8 H48 C80 N8 O16]'
_cell_volume [1700.0099]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0209 0.0897 0.9394 1.0
H H1 8 0.0138 0.2714 0.4160 1.0
H H2 8 0.0325 0.4235 0.1412 1.0
H H3 8 0.1471 0.4985 0.0243 1.0
H H4 8 0.1695 0.1787 0.7566 1.0
H H5 8 0.2150 0.2522 0.3610 1.0
H H6 8 0.2360 0.0107 0.1544 1.0
C C7 8 0.0342 0.2997 0.0380 1.0
C C8 8 0.0610 0.3922 0.0724 1.0
C C9 8 0.1294 0.4365 0.0040 1.0
C C10 8 0.1398 0.0766 0.3510 1.0
C C11 8 0.1432 0.2920 0.8748 1.0
C C12 8 0.1726 0.3863 0.9018 1.0
C C13 8 0.1875 0.2409 0.7748 1.0
C C14 8 0.2145 0.1234 0.2705 1.0
C C15 8 0.2435 0.2176 0.2955 1.0
C C16 8 0.2445 0.4275 0.8277 1.0
N N17 8 0.0731 0.2496 0.9436 1.0
O O18 8 0.1053 0.1255 0.4404 1.0
O O19 8 0.1202 0.0076 0.8242 1.0
]
|
[0.327,0.455,0.647,0.364,0.528,0.515,0.564,0.207,0.41,0.162,0.654,0.807,0.217,0.689,0.769,0.669,0.594,0.4,0.996,0.852,1.0,0.459,0.457,0.305,0.287,0.269,0.263,0.252,0.245,0.236,0.226,0.226,0.224,0.216,0.209,0.187,0.187,0.178,0.176,0.173]
|
COD
|
2211782
|
C6H10CoNa2O11
|
data_[Na8Co4H40C24O44]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.2503]
_cell_length_b [15.9520]
_cell_length_c [10.3710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Na2CoH10C6O11]
_chemical_formula_sum '[Na8 Co4 H40 C24 O44]'
_cell_volume [1199.4765]
_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 0.1170 0.7500 1.0
Na Na1 4 0.0776 0.0000 0.0000 1.0
Co Co2 4 0.0000 0.3592 0.7500 1.0
H H3 8 0.0527 0.2675 0.0212 1.0
H H4 8 0.0707 0.4710 0.2945 1.0
H H5 8 0.0791 0.3249 0.1427 1.0
H H6 8 0.0927 0.2270 0.7641 1.0
H H7 8 0.0944 0.0580 0.2677 1.0
C C8 8 0.0598 0.3252 0.0501 1.0
C C9 8 0.1213 0.3693 0.4800 1.0
C C10 8 0.2236 0.3683 0.9846 1.0
O O11 8 0.1450 0.1079 0.5510 1.0
O O12 8 0.1639 0.3817 0.5969 1.0
O O13 8 0.2183 0.3773 0.8638 1.0
O O14 8 0.2200 0.3957 0.3905 1.0
O O15 4 0.0000 0.0285 0.2500 1.0
O O16 4 0.0000 0.2592 0.7500 1.0
O O17 4 0.0000 0.4983 0.7500 1.0
]
|
[0.505,0.493,0.357,0.461,0.384,0.652,0.605,0.513,0.177,0.81,0.249,0.588,0.618,0.37,0.324,0.886,0.508,0.739,0.903,0.671,1.0,0.762,0.49,0.402,0.33,0.322,0.215,0.215,0.208,0.208,0.203,0.156,0.154,0.135,0.132,0.111,0.11,0.107,0.107,0.103]
|
COD
|
2202121
|
C18H16N2S4
|
data_[H32C36S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9072]
_cell_length_b [4.9003]
_cell_length_c [16.7670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9S2N]
_chemical_formula_sum '[H32 C36 S8 N4]'
_cell_volume [866.1676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0397 0.6470 0.7272 1.0
H H1 4 0.1980 0.0460 0.3316 1.0
H H2 4 0.3250 0.7440 0.9976 1.0
H H3 4 0.3740 0.6210 0.5844 1.0
H H4 4 0.4020 0.1020 0.9328 1.0
H H5 4 0.4050 0.5660 0.8495 1.0
H H6 4 0.4468 0.2500 0.0191 1.0
H H7 4 0.4620 0.6110 0.2654 1.0
C C8 4 0.1227 0.6982 0.7371 1.0
C C9 4 0.1582 0.6086 0.1865 1.0
C C10 4 0.2027 0.2190 0.5892 1.0
C C11 4 0.2159 0.5802 0.7978 1.0
C C12 4 0.2856 0.5360 0.1973 1.0
C C13 4 0.3415 0.5880 0.5249 1.0
C C14 4 0.3417 0.6501 0.8088 1.0
C C15 4 0.3778 0.6570 0.2596 1.0
C C16 4 0.4362 0.0721 0.9919 1.0
S S17 4 0.0644 0.0691 0.6043 1.0
S S18 4 0.1845 0.0591 0.0054 1.0
N N19 4 0.3080 0.1533 0.6402 1.0
]
|
[0.225,0.469,0.349,0.235,0.407,0.265,0.317,0.235,0.451,0.426,0.631,0.236,0.64,0.878,0.265,0.679,0.343,0.639,0.901,0.244,1.0,0.407,0.283,0.268,0.26,0.237,0.206,0.193,0.192,0.192,0.188,0.187,0.175,0.175,0.164,0.154,0.153,0.153,0.143,0.143]
|
COD
|
2100270
|
C4H8N2O5
|
data_[H32C16N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0970]
_cell_length_b [12.7152]
_cell_length_c [10.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4N2O5]
_chemical_formula_sum '[H32 C16 N8 O20]'
_cell_volume [685.0511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0288 0.7355 0.7708 1.0
H H1 4 0.0320 0.1452 0.8010 1.0
H H2 4 0.0646 0.5703 0.3286 1.0
H H3 4 0.0783 0.0842 0.3213 1.0
H H4 4 0.2413 0.6290 0.9823 1.0
H H5 4 0.2476 0.2237 0.1157 1.0
H H6 4 0.4637 0.5633 0.6887 1.0
H H7 4 0.4848 0.7210 0.3775 1.0
C C8 4 0.3669 0.0746 0.1097 1.0
C C9 4 0.3670 0.5149 0.1285 1.0
C C10 4 0.4158 0.1871 0.1618 1.0
C C11 4 0.4414 0.7038 0.1696 1.0
N N12 4 0.3357 0.6172 0.0796 1.0
N N13 4 0.4853 0.5017 0.7172 1.0
O O14 4 0.0144 0.1136 0.2392 1.0
O O15 4 0.0696 0.6732 0.7816 1.0
O O16 4 0.2306 0.0516 0.9758 1.0
O O17 4 0.2719 0.0586 0.5410 1.0
O O18 4 0.4146 0.7098 0.6119 1.0
]
|
[0.326,0.326,0.326,0.284,0.284,0.284,0.676,0.676,0.676,0.676,0.284,0.479,0.284,0.179,0.499,0.521,0.179,0.179,0.722,0.722,1.0,0.982,0.965,0.406,0.393,0.235,0.19,0.186,0.181,0.178,0.172,0.169,0.168,0.145,0.115,0.108,0.096,0.095,0.094,0.092]
|
COD
|
2102805
|
AgAs3H2O9
|
data_[Ag2As6H4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1620]
_cell_length_b [7.6780]
_cell_length_c [7.8800]
_cell_angle_alpha [110.7200]
_cell_angle_beta [106.4700]
_cell_angle_gamma [105.4300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgAs3H2O9]
_chemical_formula_sum '[Ag2 As6 H4 O18]'
_cell_volume [354.7619]
_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
[
Ag Ag0 2 0.2947 0.8309 0.0399 1.0
As As1 2 0.1570 0.4370 0.4771 1.0
As As2 2 0.1823 0.8303 0.4523 1.0
As As3 2 0.3736 0.3526 0.1680 1.0
H H4 2 0.1680 0.3660 0.9370 1.0
H H5 2 0.3470 0.1640 0.6020 1.0
O O6 2 0.0124 0.1890 0.4597 1.0
O O7 2 0.0859 0.5645 0.6783 1.0
O O8 2 0.0921 0.7891 0.2202 1.0
O O9 2 0.1943 0.2882 0.2650 1.0
O O10 2 0.2838 0.4695 0.0365 1.0
O O11 2 0.3147 0.6836 0.4989 1.0
O O12 2 0.3805 0.0667 0.6158 1.0
O O13 2 0.3937 0.4439 0.6456 1.0
O O14 2 0.4016 0.1497 0.0425 1.0
]
|
[0.331,0.723,0.277,0.397,0.58,0.782,0.643,0.257,0.691,0.267,0.348,0.848,0.804,0.927,0.338,0.296,0.671,0.774,0.499,0.414,1.0,0.645,0.615,0.592,0.586,0.54,0.537,0.526,0.514,0.481,0.466,0.455,0.43,0.427,0.416,0.412,0.398,0.387,0.383,0.364]
|
COD
|
4117481
|
Ba3BiIr2O9
|
data_[Ba12Bi4Ir8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9420]
_cell_length_b [10.2415]
_cell_length_c [14.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3BiIr2O9]
_chemical_formula_sum '[Ba12 Bi4 Ir8 O36]'
_cell_volume [910.3658]
_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 0.0131 0.3334 0.0959 1.0
Ba Ba1 4 0.0000 0.0090 0.7500 1.0
Bi Bi2 4 0.0000 0.0000 0.0000 1.0
Ir Ir3 8 0.0207 0.3349 0.6609 1.0
O O4 8 0.0444 0.1710 0.5940 1.0
O O5 8 0.1882 0.4073 0.9318 1.0
O O6 8 0.2193 0.0900 0.3966 1.0
O O7 8 0.2272 0.2632 0.7622 1.0
O O8 4 0.0000 0.4888 0.7500 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2224987
|
C5H4Cl2N2O
|
data_[H16C20N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.6545]
_cell_length_b [3.9290]
_cell_length_c [13.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4C5N2Cl2O]
_chemical_formula_sum '[H16 C20 N8 Cl8 O4]'
_cell_volume [698.9062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0034 0.0013 0.0057 1.0
H H1 4 0.0285 0.8083 0.1077 1.0
H H2 4 0.0853 0.1413 0.0786 1.0
H H3 4 0.2446 0.6382 0.1621 1.0
C C4 4 0.0550 0.9392 0.0520 1.0
C C5 4 0.1095 0.8122 0.8141 1.0
C C6 4 0.1582 0.8654 0.9070 1.0
C C7 4 0.2300 0.0714 0.7252 1.0
C C8 4 0.2469 0.0416 0.8970 1.0
N N9 4 0.1436 0.9105 0.7238 1.0
N N10 4 0.2168 0.6454 0.3081 1.0
Cl Cl11 4 0.0023 0.3931 0.3149 1.0
Cl Cl12 4 0.1866 0.6306 0.5059 1.0
O O13 4 0.1273 0.7380 0.9978 1.0
]
|
[0.29,0.519,0.763,0.273,0.273,0.822,0.144,0.598,0.823,0.823,0.44,0.525,0.525,0.816,0.947,0.647,0.819,0.518,0.923,0.923,1.0,0.872,0.704,0.664,0.646,0.611,0.52,0.518,0.489,0.487,0.438,0.43,0.427,0.302,0.275,0.269,0.253,0.248,0.221,0.218]
|
COD
|
2226306
|
C6H24CoN6O4S
|
data_[Co2H48C12S2N12O7.996]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9920]
_cell_length_b [8.9920]
_cell_length_c [9.5927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Co2H48C12S2N12O7.996]
_chemical_formula_sum '[Co2 H48 C12 S2 N12 O7.996]'
_cell_volume [671.7135]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0374 0.1969 0.6409 1.0
H H2 12 0.0375 0.4421 0.6418 1.0
H H3 12 0.0556 0.2944 0.8703 1.0
H H4 12 0.1671 0.4735 0.5363 1.0
C C5 12 0.1422 0.2976 0.6714 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1419 0.4540 0.6276 1.0
O O8 12 0.2149 0.5539 0.1475 0.316
O O9 4 0.3333 0.6667 0.1059 0.094
O O10 12 0.2059 0.5088 0.3148 0.319
]
|
[0.205,0.302,0.494,0.254,0.219,0.126,0.474,0.576,0.683,0.474,0.445,0.809,0.623,0.599,0.724,0.463,0.353,0.623,0.397,0.766,1.0,0.551,0.508,0.314,0.292,0.219,0.197,0.194,0.191,0.178,0.173,0.172,0.17,0.163,0.154,0.154,0.152,0.14,0.134,0.134]
|
COD
|
2205742
|
C9H12N4
|
data_[H48C36N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3710]
_cell_length_b [8.6873]
_cell_length_c [9.9175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C9N4]
_chemical_formula_sum '[H48 C36 N16]'
_cell_volume [917.4224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0195 0.3499 0.1041 1.0
H H1 8 0.0684 0.0422 0.2642 1.0
H H2 8 0.1124 0.2511 0.6601 1.0
H H3 8 0.1627 0.4544 0.8679 1.0
H H4 8 0.2375 0.5000 0.0456 1.0
H H5 8 0.2446 0.0946 0.5763 1.0
C C6 8 0.0301 0.2223 0.5890 1.0
C C7 8 0.0436 0.2756 0.0570 1.0
C C8 8 0.1555 0.1103 0.0238 1.0
C C9 8 0.2409 0.4939 0.9511 1.0
C C10 4 0.0000 0.0235 0.7500 1.0
N N11 8 0.0417 0.1161 0.8889 1.0
N N12 8 0.1589 0.2063 0.1275 1.0
]
|
[0.374,0.329,0.231,0.255,0.398,0.185,0.403,0.441,0.786,0.521,0.447,0.683,0.469,0.646,0.311,0.693,0.828,0.642,0.326,0.728,1.0,0.497,0.437,0.343,0.322,0.299,0.266,0.23,0.217,0.216,0.168,0.164,0.148,0.135,0.124,0.119,0.117,0.112,0.107,0.102]
|
COD
|
2300448
|
Al2O3
|
data_[Al12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.7582]
_cell_length_b [4.7582]
_cell_length_c [12.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al12 O18]'
_cell_volume [254.6868]
_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 12 0.0000 0.0000 0.1477 1.0
O O1 18 0.0000 0.3062 0.2500 1.0
]
|
[0.801,0.858,0.602,0.989,0.894,0.95,0.961,0.284,0.584,0.633,0.456,0.679,0.482,0.42,0.679,0.584,0.664,0.664,-100,-100,1.0,0.646,0.643,0.477,0.404,0.37,0.267,0.174,0.157,0.135,0.115,0.103,0.046,0.037,0.015,0.011,0.008,0.004,-100,-100]
|
COD
|
2216310
|
C14H10N4O2
|
data_[H10C14N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8927]
_cell_length_b [6.7200]
_cell_length_c [8.2120]
_cell_angle_alpha [70.1360]
_cell_angle_beta [89.2960]
_cell_angle_gamma [82.6740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7N2O]
_chemical_formula_sum '[H10 C14 N4 O2]'
_cell_volume [303.1739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1057 0.3561 0.6616 1.0
H H1 2 0.2300 0.7590 0.9134 1.0
H H2 2 0.2784 0.7520 0.4738 1.0
H H3 2 0.3941 0.3582 0.3470 1.0
H H4 2 0.4416 0.2658 0.8161 1.0
C C5 2 0.0938 0.7526 0.9722 1.0
C C6 2 0.1027 0.3140 0.7818 1.0
C C7 2 0.1147 0.1920 0.1209 1.0
C C8 2 0.3052 0.2596 0.8748 1.0
C C9 2 0.3092 0.0643 0.3949 1.0
C C10 2 0.3681 0.8514 0.4845 1.0
C C11 2 0.4373 0.2142 0.4087 1.0
N N12 2 0.0998 0.6912 0.1428 1.0
N N13 2 0.3133 0.1975 0.0480 1.0
O O14 2 0.1027 0.1271 0.2961 1.0
]
|
[0.298,0.316,0.208,0.324,0.303,0.215,0.248,0.31,0.251,0.157,0.436,0.394,0.621,0.619,0.339,0.985,0.407,0.937,0.613,0.49,1.0,0.86,0.606,0.579,0.37,0.317,0.3,0.274,0.247,0.194,0.164,0.164,0.162,0.144,0.142,0.14,0.139,0.138,0.137,0.128]
|
COD
|
2217479
|
C6H6F5NS
|
data_[H48C48S8N8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7514]
_cell_length_b [17.5305]
_cell_length_c [16.0369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C6SNF5]
_chemical_formula_sum '[H48 C48 S8 N8 F40]'
_cell_volume [1616.9191]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0289 0.0397 0.6478 1.0
H H1 8 0.1365 0.6941 0.7031 1.0
H H2 8 0.1995 0.2377 0.4394 1.0
H H3 8 0.2158 0.6794 0.1795 1.0
H H4 8 0.2228 0.6352 0.9136 1.0
H H5 8 0.2488 0.5680 0.6919 1.0
C C6 8 0.0181 0.6964 0.3815 1.0
C C7 8 0.0742 0.1505 0.6513 1.0
C C8 8 0.1215 0.6724 0.8938 1.0
C C9 8 0.1681 0.7486 0.9097 1.0
C C10 8 0.1814 0.2167 0.1610 1.0
C C11 8 0.2267 0.2075 0.6759 1.0
S S12 8 0.0803 0.5977 0.3975 1.0
N N13 8 0.1078 0.0754 0.6743 1.0
F F14 8 0.0204 0.5760 0.3040 1.0
F F15 8 0.1370 0.5092 0.4112 1.0
F F16 8 0.1448 0.6100 0.4922 1.0
F F17 8 0.1551 0.1075 0.3725 1.0
F F18 8 0.1787 0.0781 0.0769 1.0
]
|
[0.72,0.34,0.356,0.54,0.579,0.723,0.225,0.284,0.717,0.491,0.578,0.19,0.205,0.391,0.394,0.587,0.583,0.214,0.707,0.277,1.0,0.405,0.397,0.297,0.265,0.251,0.232,0.164,0.157,0.154,0.153,0.153,0.137,0.124,0.119,0.11,0.091,0.09,0.082,0.078]
|
COD
|
2108841
|
H8MgO8Te
|
data_[Mg1Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7676]
_cell_length_b [3.7676]
_cell_length_c [10.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MgTeO8]
_chemical_formula_sum '[Mg1 Te1 O8]'
_cell_volume [146.7223]
_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
[
Te Te0 2 0.0000 0.0000 0.0000 0.5
Mg Mg1 2 0.0000 0.0000 0.0000 0.5
O O2 8 0.0000 0.3364 0.5000 0.5
O O3 4 0.0000 0.0000 0.1944 1.0
]
|
[0.902,0.573,0.545,0.829,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.875,0.665,0.095,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2235141
|
C16H12Cl4N2O2
|
data_[H24C32N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5290]
_cell_length_b [10.7180]
_cell_length_c [10.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NCl2O]
_chemical_formula_sum '[H24 C32 N4 Cl8 O4]'
_cell_volume [851.0777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0854 0.6580 0.8575 1.0
H H1 4 0.2404 0.2052 0.8350 1.0
H H2 4 0.3651 0.5174 0.5720 1.0
H H3 4 0.3694 0.0297 0.6530 1.0
H H4 4 0.4478 0.2490 0.1336 1.0
H H5 4 0.4536 0.5559 0.3797 1.0
C C6 4 0.1302 0.0217 0.3183 1.0
C C7 4 0.1393 0.5843 0.8917 1.0
C C8 4 0.2103 0.1338 0.3675 1.0
C C9 4 0.2293 0.5800 0.0169 1.0
C C10 4 0.3008 0.1361 0.4951 1.0
C C11 4 0.3094 0.0283 0.5687 1.0
C C12 4 0.3844 0.2489 0.0502 1.0
C C13 4 0.4564 0.0347 0.0456 1.0
N N14 4 0.3722 0.1486 0.9865 1.0
Cl Cl15 4 0.0134 0.0201 0.1625 1.0
Cl Cl16 4 0.2372 0.7131 0.1105 1.0
O O17 4 0.1968 0.2343 0.2931 1.0
]
|
[0.31,0.281,0.427,0.326,0.295,0.371,0.452,0.599,0.207,0.268,0.335,0.556,0.301,0.387,0.187,0.484,0.555,0.552,0.398,0.208,1.0,0.916,0.581,0.461,0.436,0.327,0.246,0.222,0.217,0.212,0.212,0.193,0.191,0.188,0.17,0.17,0.157,0.157,0.154,0.149]
|
COD
|
2228275
|
C6H8N2O3S
|
data_[H32C24S4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6020]
_cell_length_b [8.4135]
_cell_length_c [16.2210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C6SN2O3]
_chemical_formula_sum '[H32 C24 S4 N8 O12]'
_cell_volume [760.8693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0120 0.0330 0.8111 1.0
H H1 4 0.1207 0.6392 0.9030 1.0
H H2 4 0.1320 0.1850 0.7858 1.0
H H3 4 0.2597 0.7381 0.2182 1.0
H H4 4 0.2660 0.0650 0.8377 1.0
H H5 4 0.3348 0.0988 0.9769 1.0
H H6 4 0.3570 0.5995 0.0253 1.0
H H7 4 0.4260 0.6408 0.1726 1.0
C C8 4 0.0532 0.1841 0.9034 1.0
C C9 4 0.0764 0.6832 0.9519 1.0
C C10 4 0.1329 0.2272 0.0491 1.0
C C11 4 0.1567 0.7246 0.0998 1.0
C C12 4 0.1963 0.1600 0.9764 1.0
C C13 4 0.2178 0.6597 0.0253 1.0
S S14 4 0.3192 0.2016 0.1420 1.0
N N15 4 0.1219 0.1112 0.8273 1.0
N N16 4 0.2985 0.6978 0.1727 1.0
O O17 4 0.1572 0.1608 0.2052 1.0
O O18 4 0.4413 0.1506 0.6625 1.0
O O19 4 0.4779 0.0716 0.1273 1.0
]
|
[0.205,0.234,0.297,0.313,0.317,0.445,0.37,0.245,0.254,0.366,0.43,0.606,0.305,0.212,0.358,0.389,0.518,0.548,0.456,0.395,1.0,0.952,0.594,0.559,0.488,0.38,0.373,0.358,0.345,0.255,0.252,0.229,0.227,0.209,0.208,0.208,0.206,0.206,0.194,0.193]
|
COD
|
2234913
|
Fe3H4K2O16P4
|
data_[K4Fe6P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/c]
_cell_length_a [9.1517]
_cell_length_b [8.1737]
_cell_length_c [9.3147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Fe3P4(HO4)4]
_chemical_formula_sum '[K4 Fe6 P8 H8 O32]'
_cell_volume [688.4557]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4256 0.7284 0.5183 1.0
Fe Fe1 4 0.1368 0.1411 0.4965 1.0
Fe Fe2 2 0.0000 0.0000 0.0000 1.0
P P3 4 0.1003 0.6989 0.7905 1.0
P P4 4 0.3050 0.0624 0.2324 1.0
H H5 4 0.2300 0.5270 0.2220 1.0
H H6 4 0.3550 0.0090 0.6980 1.0
O O7 4 0.0075 0.7056 0.6405 1.0
O O8 4 0.0389 0.5770 0.8891 1.0
O O9 4 0.1346 0.6362 0.3624 1.0
O O10 4 0.1860 0.1235 0.1113 1.0
O O11 4 0.2603 0.6281 0.7640 1.0
O O12 4 0.2750 0.0058 0.6580 1.0
O O13 4 0.3065 0.1515 0.3752 1.0
O O14 4 0.4552 0.0477 0.1871 1.0
]
|
[0.353,0.354,0.324,0.917,0.354,0.667,0.518,0.383,0.934,0.541,0.721,0.12,0.519,0.701,0.435,0.285,0.973,0.82,0.49,0.7,1.0,0.97,0.81,0.779,0.634,0.63,0.59,0.519,0.516,0.504,0.485,0.481,0.475,0.459,0.451,0.446,0.42,0.406,0.397,0.383]
|
COD
|
2109083
|
C2H5Br
|
data_[H20C8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1070]
_cell_length_b [9.2060]
_cell_length_c [7.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2Br]
_chemical_formula_sum '[H20 C8 Br4]'
_cell_volume [289.9816]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0751 0.5596 0.8216 1.0
H H1 4 0.1015 0.2365 0.9856 1.0
H H2 4 0.1077 0.6519 0.1977 1.0
H H3 4 0.1756 0.2238 0.3090 1.0
H H4 4 0.3477 0.6702 0.9544 1.0
C C5 4 0.0130 0.2390 0.3360 1.0
C C6 4 0.2000 0.6340 0.8100 1.0
Br Br7 4 0.4151 0.5535 0.6850 1.0
]
|
[0.315,0.361,0.426,0.339,0.224,0.598,0.521,0.362,0.495,0.643,0.568,0.885,0.411,0.727,0.58,0.665,0.78,0.907,0.619,0.805,1.0,0.984,0.903,0.729,0.704,0.599,0.557,0.542,0.511,0.454,0.452,0.446,0.413,0.392,0.363,0.348,0.31,0.298,0.287,0.279]
|
COD
|
2227234
|
C16H18N4S2
|
data_[H36C32S4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1690]
_cell_length_b [9.4910]
_cell_length_c [14.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8SN2]
_chemical_formula_sum '[H36 C32 S4 N8]'
_cell_volume [799.8677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0099 0.1469 0.4945 1.0
H H1 4 0.0294 0.1414 0.7891 1.0
H H2 4 0.0648 0.6819 0.4061 1.0
H H3 4 0.0719 0.5246 0.2805 1.0
H H4 4 0.1331 0.1898 0.4175 1.0
H H5 4 0.1418 0.6900 0.1149 1.0
H H6 4 0.3996 0.0050 0.4154 1.0
H H7 4 0.4455 0.1949 0.2295 1.0
H H8 4 0.4634 0.7482 0.4182 1.0
C C9 4 0.0015 0.2085 0.4391 1.0
C C10 4 0.0064 0.1414 0.9700 1.0
C C11 4 0.0382 0.6077 0.4449 1.0
C C12 4 0.0454 0.0310 0.9145 1.0
C C13 4 0.1111 0.0577 0.8250 1.0
C C14 4 0.4389 0.5471 0.8674 1.0
C C15 4 0.4734 0.6881 0.8693 1.0
C C16 4 0.4781 0.1003 0.7600 1.0
S S17 4 0.4232 0.0875 0.8703 1.0
N N18 4 0.4691 0.0086 0.2859 1.0
N N19 4 0.4752 0.2206 0.7118 1.0
]
|
[0.342,0.258,0.592,0.459,0.559,0.22,0.293,0.703,0.43,0.308,0.182,0.126,0.23,0.683,0.169,0.346,0.532,0.631,0.634,0.537,1.0,0.873,0.439,0.244,0.232,0.226,0.172,0.125,0.121,0.12,0.113,0.112,0.11,0.107,0.107,0.099,0.096,0.089,0.088,0.088]
|
COD
|
2217032
|
Cl4Cs2O2Pu
|
data_[Cs4Pu2Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pu 1.2800 1.7500 0.9675
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9489]
_cell_length_b [7.7286]
_cell_length_c [5.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Pu(Cl2O)2]
_chemical_formula_sum '[Cs4 Pu2 Cl8 O4]'
_cell_volume [530.9106]
_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 0.1585 0.5000 0.3040 1.0
Pu Pu1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 8 0.1035 0.2489 0.7863 1.0
O O3 4 0.1124 0.0000 0.2222 1.0
]
|
[0.472,0.631,0.225,0.819,0.541,0.729,0.345,0.388,0.452,0.445,0.981,0.698,0.306,0.441,0.494,0.853,0.457,0.754,0.727,0.757,1.0,0.638,0.629,0.615,0.567,0.479,0.459,0.425,0.419,0.393,0.386,0.386,0.365,0.324,0.322,0.29,0.282,0.276,0.273,0.253]
|
COD
|
2017597
|
C14H14Cl2N4O4
|
data_[H28C28N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8060]
_cell_length_b [5.0660]
_cell_length_c [11.7050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2ClO2]
_chemical_formula_sum '[H28 C28 N8 Cl4 O8]'
_cell_volume [798.0952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0492 0.0559 0.4129 1.0
H H1 4 0.1189 0.6390 0.7525 1.0
H H2 4 0.1400 0.6390 0.3490 1.0
H H3 4 0.1799 0.5270 0.5746 1.0
H H4 4 0.2660 0.1862 0.8755 1.0
H H5 4 0.3319 0.6554 0.0373 1.0
H H6 4 0.3875 0.1244 0.2955 1.0
C C7 4 0.0325 0.0801 0.4849 1.0
C C8 4 0.0803 0.2015 0.0623 1.0
C C9 4 0.2256 0.5989 0.2501 1.0
C C10 4 0.2796 0.1192 0.8067 1.0
C C11 4 0.3184 0.5861 0.1057 1.0
C C12 4 0.3518 0.2310 0.7596 1.0
C C13 4 0.3712 0.1252 0.6570 1.0
N N14 4 0.1543 0.7169 0.2934 1.0
N N15 4 0.2464 0.6989 0.1518 1.0
Cl Cl16 4 0.4610 0.2324 0.0938 1.0
O O17 4 0.0520 0.1374 0.1501 1.0
O O18 4 0.1530 0.0878 0.0272 1.0
]
|
[0.438,0.421,0.61,0.354,0.244,0.618,0.623,0.901,0.172,0.49,0.186,0.636,0.231,0.281,0.728,0.473,0.86,0.421,0.884,0.698,1.0,0.541,0.507,0.464,0.358,0.344,0.277,0.264,0.253,0.23,0.213,0.19,0.189,0.184,0.155,0.148,0.137,0.126,0.118,0.109]
|
COD
|
2312163
|
C14H14N4Se2Zn
|
data_[Zn8H112C112Se16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [18.4780]
_cell_length_b [37.3964]
_cell_length_c [5.1164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [ZnH14C14(SeN2)2]
_chemical_formula_sum '[Zn8 H112 C112 Se16 N32]'
_cell_volume [3535.4870]
_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
[
Zn Zn0 8 0.0000 0.0000 0.3088 1.0
H H1 16 0.0063 0.3898 0.3393 1.0
H H2 16 0.0403 0.0685 0.5643 1.0
H H3 16 0.0581 0.1937 0.0951 1.0
H H4 16 0.0630 0.1343 0.2985 1.0
H H5 16 0.1075 0.2332 0.8061 1.0
H H6 16 0.1141 0.3628 0.5441 1.0
H H7 16 0.1245 0.1436 0.4985 1.0
C C8 16 0.0073 0.4340 0.1206 1.0
C C9 16 0.0347 0.4091 0.2880 1.0
Se Se10 16 0.0558 0.3072 0.0807 1.0
C C11 16 0.1043 0.4125 0.3817 1.0
C C12 16 0.1057 0.1907 0.0402 1.0
C C13 16 0.1142 0.4644 0.1176 1.0
C C14 16 0.1144 0.1359 0.3232 1.0
C C15 16 0.1246 0.0366 0.0098 1.0
N N16 16 0.0459 0.4618 0.0338 1.0
N N17 16 0.0783 0.0231 0.1190 1.0
]
|
[0.868,0.975,0.69,0.677,0.677,0.895,0.436,0.859,0.904,0.616,0.891,0.211,0.6,0.766,0.515,0.761,0.539,0.868,0.967,0.357,1.0,0.719,0.704,0.647,0.619,0.561,0.556,0.548,0.391,0.384,0.376,0.363,0.317,0.313,0.311,0.305,0.303,0.3,0.291,0.283]
|
COD
|
2216801
|
C7H6O3
|
data_[H24C28O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7544]
_cell_length_b [8.2240]
_cell_length_c [11.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C7O3]
_chemical_formula_sum '[H24 C28 O12]'
_cell_volume [633.4715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0964 0.6895 0.6845 1.0
H H1 4 0.0970 0.3010 0.5810 1.0
H H2 4 0.0997 0.3916 0.4025 1.0
H H3 4 0.1055 0.9793 0.6618 1.0
H H4 4 0.1190 0.0050 0.3840 1.0
H H5 4 0.1225 0.6133 0.2777 1.0
C C6 4 0.0956 0.5187 0.5567 1.0
C C7 4 0.1003 0.6740 0.6020 1.0
C C8 4 0.1033 0.4983 0.4345 1.0
C C9 4 0.1097 0.9704 0.5787 1.0
C C10 4 0.1108 0.8090 0.5277 1.0
C C11 4 0.1159 0.6297 0.3601 1.0
C C12 4 0.1189 0.7870 0.4057 1.0
O O13 4 0.0787 0.3904 0.6321 1.0
O O14 4 0.1139 0.0971 0.5204 1.0
O O15 4 0.1304 0.9134 0.3298 1.0
]
|
[0.317,0.348,0.293,0.24,0.475,0.299,0.61,0.369,0.379,0.431,0.481,0.505,0.965,0.631,0.533,0.744,0.581,0.404,0.45,0.916,1.0,0.819,0.784,0.724,0.486,0.466,0.46,0.431,0.423,0.411,0.379,0.363,0.358,0.341,0.332,0.324,0.323,0.32,0.318,0.313]
|
COD
|
2022362
|
C6H7ClN4
|
data_[H28C24N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.7738]
_cell_length_b [5.6348]
_cell_length_c [32.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C6N4Cl]
_chemical_formula_sum '[H28 C24 N16 Cl4]'
_cell_volume [701.2725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0579 0.5600 0.8447 1.0
H H1 4 0.0606 0.3092 0.7106 1.0
H H2 4 0.1271 0.1742 0.5908 1.0
H H3 4 0.1510 0.1180 0.5124 1.0
H H4 4 0.1580 0.6530 0.4085 1.0
H H5 4 0.2110 0.0910 0.9955 1.0
H H6 4 0.2360 0.3410 0.9522 1.0
C C7 4 0.0142 0.4317 0.0687 1.0
C C8 4 0.0607 0.2030 0.6515 1.0
C C9 4 0.1294 0.3501 0.6845 1.0
C C10 4 0.1543 0.5129 0.1087 1.0
C C11 4 0.1700 0.2708 0.6131 1.0
C C12 4 0.1944 0.4395 0.1764 1.0
N N13 4 0.0418 0.5768 0.0385 1.0
N N14 4 0.0884 0.3672 0.1401 1.0
N N15 4 0.0959 0.9907 0.4988 1.0
N N16 4 0.1340 0.7113 0.4318 1.0
Cl Cl17 4 0.0919 0.2480 0.2165 1.0
]
|
[0.273,0.908,0.322,0.322,0.358,0.269,0.185,0.302,0.317,0.317,0.288,0.424,0.339,0.432,0.582,0.477,0.339,0.567,0.263,0.329,1.0,0.996,0.943,0.918,0.813,0.812,0.802,0.744,0.639,0.59,0.586,0.535,0.528,0.52,0.498,0.493,0.48,0.472,0.469,0.453]
|
COD
|
2010662
|
C6H18Cl2N2
|
data_[H18C6N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7700]
_cell_length_b [6.1467]
_cell_length_c [8.0750]
_cell_angle_alpha [76.6500]
_cell_angle_beta [78.0700]
_cell_angle_gamma [71.7300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C3NCl]
_chemical_formula_sum '[H18 C6 N2 Cl2]'
_cell_volume [261.7941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0523 0.9784 0.3117 1.0
H H1 2 0.1101 0.1580 0.5498 1.0
H H2 2 0.1153 0.1426 0.0505 1.0
H H3 2 0.1256 0.7057 0.3412 1.0
H H4 2 0.1261 0.4882 0.7526 1.0
H H5 2 0.1351 0.7608 0.0248 1.0
H H6 2 0.3190 0.0100 0.7850 1.0
H H7 2 0.3580 0.3368 0.8397 1.0
H H8 2 0.3612 0.3524 0.6427 1.0
C C9 2 0.0100 0.1553 0.6607 1.0
C C10 2 0.0220 0.1201 0.9718 1.0
C C11 2 0.2604 0.3483 0.7534 1.0
N N12 2 0.1612 0.1431 0.7927 1.0
Cl Cl13 2 0.3913 0.2703 0.2323 1.0
]
|
[0.206,0.346,0.276,0.31,0.216,0.397,0.333,0.367,0.612,0.546,0.721,0.335,0.66,0.334,0.281,0.39,0.431,0.467,0.482,0.391,1.0,0.829,0.634,0.514,0.472,0.442,0.35,0.338,0.321,0.307,0.29,0.281,0.269,0.257,0.247,0.229,0.228,0.208,0.207,0.205]
|
COD
|
2207546
|
ClEuH9IO13
|
data_[Eu4H4I4Cl4O52]
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
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8602]
_cell_length_b [7.1828]
_cell_length_c [13.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuHIClO13]
_chemical_formula_sum '[Eu4 H4 I4 Cl4 O52]'
_cell_volume [1054.0530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0146 0.6424 0.3178 1.0
H H1 4 0.2813 0.1741 0.4846 1.0
I I2 4 0.0636 0.1367 0.4417 1.0
Cl Cl3 4 0.4613 0.7346 0.6149 1.0
O O4 4 0.0060 0.1894 0.8448 1.0
O O5 4 0.0471 0.5344 0.8387 1.0
O O6 4 0.0802 0.1936 0.0415 1.0
O O7 4 0.1038 0.5680 0.0384 1.0
O O8 4 0.1879 0.5887 0.4546 1.0
O O9 4 0.2106 0.1575 0.2297 1.0
O O10 4 0.2189 0.6169 0.2683 1.0
O O11 4 0.2341 0.1488 0.4368 1.0
O O12 4 0.3571 0.6685 0.6535 1.0
O O13 4 0.3799 0.2357 0.6084 1.0
O O14 4 0.4156 0.7121 0.0142 1.0
O O15 4 0.4477 0.0900 0.8802 1.0
O O16 4 0.4826 0.1071 0.3316 1.0
]
|
[0.621,0.739,0.907,0.253,0.586,0.621,0.609,0.666,0.4,0.325,0.483,0.374,0.582,0.603,0.596,0.212,0.354,0.789,0.614,0.589,1.0,0.95,0.81,0.809,0.806,0.703,0.676,0.669,0.558,0.557,0.555,0.554,0.552,0.538,0.536,0.533,0.531,0.499,0.485,0.484]
|
COD
|
2202840
|
C6H2Cl3I
|
data_[H4C12I2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9191]
_cell_length_b [10.8940]
_cell_length_c [9.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C6ICl3]
_chemical_formula_sum '[H4 C12 I2 Cl6]'
_cell_volume [413.0809]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1997 0.1520 0.8559 1.0
C C1 4 0.3077 0.5309 0.3699 1.0
C C2 4 0.3221 0.0902 0.9145 1.0
C C3 4 0.4862 0.6213 0.4563 1.0
I I4 4 0.0435 0.5754 0.1821 0.3799
I I5 4 0.4630 0.7056 0.9030 0.1201
Cl Cl6 4 0.4647 0.7275 0.9017 0.8799
Cl Cl7 4 0.0507 0.5568 0.2017 0.6201
]
|
[0.358,0.311,0.423,0.533,0.524,0.308,0.558,0.349,0.294,0.634,0.564,0.672,0.652,0.679,0.377,0.291,0.597,0.378,0.642,0.38,1.0,0.939,0.913,0.88,0.764,0.761,0.724,0.708,0.651,0.647,0.557,0.506,0.5,0.497,0.497,0.481,0.478,0.459,0.452,0.444]
|
COD
|
2206784
|
C9H6N2O3
|
data_[H24C36N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4700]
_cell_length_b [4.8880]
_cell_length_c [15.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9N2O3]
_chemical_formula_sum '[H24 C36 N8 O12]'
_cell_volume [832.9680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0750 0.2050 0.4819 1.0
H H1 4 0.1350 0.5220 0.6110 1.0
H H2 4 0.2630 0.6090 0.1680 1.0
H H3 4 0.2670 0.1440 0.2800 1.0
H H4 4 0.3890 0.0250 0.8410 1.0
H H5 4 0.4340 0.7010 0.9620 1.0
C C6 4 0.1384 0.2381 0.9522 1.0
C C7 4 0.1584 0.1494 0.3736 1.0
C C8 4 0.1998 0.5927 0.5767 1.0
C C9 4 0.2144 0.0365 0.9941 1.0
C C10 4 0.2521 0.2273 0.3320 1.0
C C11 4 0.2745 0.7099 0.1132 1.0
C C12 4 0.3094 0.5469 0.4519 1.0
C C13 4 0.3288 0.0715 0.8721 1.0
C C14 4 0.3712 0.6198 0.0703 1.0
N N15 4 0.0777 0.5666 0.8321 1.0
N N16 4 0.3840 0.7475 0.4926 1.0
O O17 4 0.0044 0.1299 0.6306 1.0
O O18 4 0.0989 0.6710 0.7629 1.0
O O19 4 0.4401 0.0659 0.6004 1.0
]
|
[0.445,0.426,0.242,0.431,0.307,0.132,0.23,0.882,0.912,0.358,0.585,0.266,0.704,0.933,0.767,0.924,0.456,0.473,0.473,0.96,1.0,0.866,0.295,0.267,0.195,0.182,0.173,0.126,0.125,0.108,0.097,0.096,0.095,0.09,0.087,0.082,0.081,0.078,0.076,0.072]
|
COD
|
2221402
|
C12H12FeN10O2
|
data_[Fe2H24C24N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1140]
_cell_length_b [12.9240]
_cell_length_c [7.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH12C12(N5O)2]
_chemical_formula_sum '[Fe2 H24 C24 N20 O4]'
_cell_volume [767.5512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.1091 0.5606 0.3292 1.0
H H2 4 0.1461 0.0491 0.8199 1.0
H H3 4 0.3306 0.0563 0.3065 1.0
H H4 4 0.3550 0.7022 0.3296 1.0
H H5 4 0.4292 0.2063 0.7787 1.0
H H6 4 0.4457 0.0270 0.7950 1.0
C C7 4 0.0757 0.7210 0.9502 1.0
C C8 4 0.2204 0.6717 0.8826 1.0
C C9 4 0.3360 0.5155 0.8123 1.0
C C10 4 0.3524 0.7259 0.8246 1.0
C C11 4 0.4708 0.5651 0.7511 1.0
C C12 4 0.4800 0.6717 0.7593 1.0
N N13 4 0.0442 0.6784 0.4625 1.0
N N14 4 0.0462 0.1638 0.4914 1.0
N N15 4 0.1046 0.1742 0.9689 1.0
N N16 4 0.1588 0.2320 0.4410 1.0
N N17 4 0.2133 0.5672 0.8795 1.0
O O18 4 0.1338 0.5090 0.2658 1.0
]
|
[0.203,0.412,0.499,0.777,0.445,0.144,0.311,0.27,0.387,0.808,0.295,0.484,0.307,0.299,0.389,0.422,0.206,0.438,0.203,0.869,1.0,0.202,0.166,0.131,0.114,0.107,0.105,0.1,0.092,0.089,0.086,0.085,0.084,0.076,0.073,0.07,0.068,0.064,0.062,0.061]
|
COD
|
2233610
|
C2H26I3N4O9PrS2
|
data_[Pr4H32C8S8I12N16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
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 [24.8837]
_cell_length_b [8.4390]
_cell_length_c [14.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrH8C2S2I3N4O9]
_chemical_formula_sum '[Pr4 H32 C8 S8 I12 N16 O36]'
_cell_volume [2447.2443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.3017 0.7500 1.0
H H1 8 0.1683 0.4061 0.4929 1.0
H H2 8 0.1812 0.0988 0.6877 1.0
H H3 8 0.2319 0.3661 0.6016 1.0
H H4 8 0.2387 0.1912 0.7117 1.0
C C5 8 0.1621 0.2453 0.5775 1.0
S S6 8 0.0794 0.2171 0.4914 1.0
I I7 8 0.1323 0.7807 0.7161 1.0
I I8 4 0.2500 0.2500 0.0000 1.0
N N9 8 0.1906 0.3508 0.5549 1.0
N N10 8 0.1976 0.1708 0.6682 1.0
O O11 8 0.0369 0.1201 0.6575 1.0
O O12 8 0.0386 0.4090 0.9444 1.0
O O13 8 0.0919 0.1295 0.8984 1.0
O O14 8 0.1059 0.4151 0.7977 1.0
O O15 4 0.0000 0.3997 0.2500 1.0
]
|
[0.517,0.169,0.273,0.706,0.573,0.253,0.46,0.785,0.357,0.874,0.624,0.528,0.341,0.925,0.623,0.478,0.322,0.928,0.384,0.606,1.0,0.74,0.471,0.436,0.416,0.395,0.373,0.338,0.328,0.315,0.287,0.228,0.227,0.226,0.223,0.21,0.183,0.173,0.157,0.145]
|
COD
|
2221769
|
As2K3O14V3
|
data_[K12V12As8O56]
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 [Pnma]
_cell_length_a [7.7490]
_cell_length_b [16.5600]
_cell_length_c [10.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3V3(AsO7)2]
_chemical_formula_sum '[K12 V12 As8 O56]'
_cell_volume [1310.4390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0819 0.1073 0.5429 1.0
K K1 4 0.0357 0.7500 0.8514 1.0
V V2 8 0.2018 0.0585 0.2185 1.0
V V3 4 0.2409 0.2500 0.7718 1.0
As As4 8 0.1084 0.0756 0.9050 1.0
O O5 8 0.0883 0.5366 0.1225 1.0
O O6 8 0.0950 0.5457 0.6786 1.0
O O7 8 0.1232 0.1168 0.0562 1.0
O O8 8 0.1237 0.1539 0.7961 1.0
O O9 8 0.1942 0.1445 0.2994 1.0
O O10 8 0.2205 0.5144 0.3753 1.0
O O11 4 0.0931 0.7500 0.3710 1.0
O O12 4 0.1937 0.7500 0.1193 1.0
]
|
[0.39,0.598,0.343,0.394,0.527,0.282,0.524,0.193,0.687,0.273,0.883,0.74,0.665,0.34,0.919,0.409,0.814,0.312,0.975,0.36,1.0,0.882,0.877,0.363,0.302,0.302,0.284,0.257,0.254,0.251,0.248,0.247,0.234,0.206,0.204,0.198,0.195,0.191,0.177,0.171]
|
COD
|
2022213
|
C5H10Cl2N8
|
data_[H40C20N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.9620]
_cell_length_b [5.9225]
_cell_length_c [11.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C5(N4Cl)2]
_chemical_formula_sum '[H40 C20 N32 Cl8]'
_cell_volume [1045.8383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0195 0.1520 0.3290 1.0
H H1 8 0.0301 0.3640 0.6560 1.0
H H2 8 0.1559 0.8990 0.2000 1.0
H H3 8 0.2360 0.0230 0.5545 1.0
H H4 8 0.2437 0.1680 0.8120 1.0
C C5 8 0.0779 0.3794 0.2904 1.0
C C6 8 0.1597 0.3640 0.7890 1.0
C C7 4 0.0000 0.2451 0.2500 1.0
N N8 8 0.0756 0.4271 0.7237 1.0
N N9 8 0.1581 0.3203 0.3926 1.0
N N10 8 0.1888 0.1865 0.7614 1.0
N N11 8 0.2090 0.4827 0.3901 1.0
Cl Cl12 8 0.1019 0.2009 0.0233 1.0
]
|
[0.731,0.321,0.515,0.634,0.736,0.755,0.353,0.307,0.429,0.919,0.215,0.852,0.505,0.735,0.993,0.697,0.793,0.429,0.186,0.712,1.0,0.451,0.266,0.255,0.238,0.224,0.202,0.182,0.174,0.14,0.134,0.111,0.107,0.082,0.078,0.075,0.074,0.074,0.072,0.07]
|
COD
|
2021969
|
C7H9NO2
|
data_[H36C28N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4847]
_cell_length_b [13.6853]
_cell_length_c [7.1462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7NO2]
_chemical_formula_sum '[H36 C28 N4 O8]'
_cell_volume [631.1000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0304 0.0616 0.2570 1.0
H H1 4 0.0425 0.6188 0.7543 1.0
H H2 4 0.0805 0.7149 0.2750 1.0
H H3 4 0.1808 0.0456 0.4459 1.0
H H4 4 0.2730 0.0442 0.2463 1.0
H H5 4 0.3149 0.6796 0.9753 1.0
H H6 4 0.3920 0.5871 0.4850 1.0
H H7 4 0.4051 0.6044 0.1342 1.0
H H8 4 0.4867 0.6014 0.9301 1.0
C C9 4 0.0489 0.2413 0.2749 1.0
C C10 4 0.0717 0.1597 0.7860 1.0
C C11 4 0.1694 0.0740 0.3194 1.0
C C12 4 0.2632 0.1167 0.8567 1.0
C C13 4 0.3940 0.2154 0.4088 1.0
C C14 4 0.4224 0.1853 0.9217 1.0
C C15 4 0.4387 0.6440 0.0272 1.0
N N16 4 0.2051 0.1798 0.3329 1.0
O O17 4 0.2980 0.0254 0.8622 1.0
O O18 4 0.3905 0.6505 0.5050 1.0
]
|
[0.21,0.2,0.426,0.351,0.216,0.243,0.439,0.278,0.677,0.439,0.543,0.363,0.575,0.901,0.781,0.358,0.913,0.707,0.35,0.328,1.0,0.236,0.139,0.109,0.107,0.08,0.07,0.069,0.066,0.062,0.059,0.059,0.057,0.055,0.052,0.043,0.042,0.041,0.04,0.04]
|
COD
|
2218301
|
C7H4Cl2O2
|
data_[H16C28Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3359]
_cell_length_b [13.8840]
_cell_length_c [7.2341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7(ClO)2]
_chemical_formula_sum '[H16 C28 Cl8 O8]'
_cell_volume [761.7437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0739 0.6659 0.7142 1.0
H H1 4 0.2525 0.0790 0.7579 1.0
H H2 4 0.3694 0.1904 0.2670 1.0
H H3 4 0.4855 0.5051 0.7526 1.0
C C4 4 0.1881 0.6617 0.7226 1.0
C C5 4 0.2687 0.5726 0.7401 1.0
C C6 4 0.2787 0.7436 0.7178 1.0
C C7 4 0.2987 0.1402 0.7606 1.0
C C8 4 0.4342 0.5653 0.7453 1.0
C C9 4 0.4491 0.7389 0.7279 1.0
C C10 4 0.4748 0.1481 0.7605 1.0
Cl Cl11 4 0.1540 0.0299 0.2538 1.0
Cl Cl12 4 0.1812 0.6445 0.2002 1.0
O O13 4 0.2104 0.2094 0.7640 1.0
O O14 4 0.4680 0.1784 0.2737 1.0
]
|
[0.142,0.457,0.887,0.48,0.365,0.285,0.631,0.487,0.334,0.48,0.902,0.301,0.206,0.391,0.192,0.606,0.493,0.419,0.834,0.28,1.0,0.237,0.197,0.182,0.153,0.131,0.113,0.107,0.098,0.086,0.076,0.072,0.063,0.061,0.046,0.045,0.044,0.041,0.041,0.04]
|
COD
|
2228933
|
C2H5N5O3
|
data_[H20C8N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6200]
_cell_length_b [5.2790]
_cell_length_c [11.8950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H5C2N5O3]
_chemical_formula_sum '[H20 C8 N20 O12]'
_cell_volume [599.9905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0630 0.0322 0.9730 1.0
H H1 4 0.1058 0.2463 0.2131 1.0
H H2 4 0.2608 0.3207 0.7444 1.0
H H3 4 0.4302 0.1022 0.4062 1.0
H H4 4 0.4734 0.0973 0.6716 1.0
C C5 4 0.0132 0.3394 0.8825 1.0
C C6 4 0.1957 0.2935 0.7952 1.0
N N7 4 0.0325 0.3489 0.2368 1.0
N N8 4 0.0811 0.4394 0.8023 1.0
N N9 4 0.0860 0.1425 0.9218 1.0
N N10 4 0.2026 0.1098 0.8690 1.0
N N11 4 0.3771 0.3656 0.0877 1.0
O O12 4 0.3126 0.2262 0.1476 1.0
O O13 4 0.3276 0.4324 0.5496 1.0
O O14 4 0.4965 0.2961 0.0654 1.0
]
|
[0.475,0.468,0.457,0.418,0.234,0.336,0.411,0.952,0.641,0.929,0.812,0.666,0.825,0.883,0.446,0.512,0.708,0.809,0.279,0.418,1.0,0.963,0.804,0.546,0.452,0.268,0.242,0.23,0.219,0.218,0.181,0.174,0.16,0.138,0.136,0.117,0.115,0.103,0.09,0.083]
|
COD
|
2208596
|
C12H22Br2
|
data_[H88C48Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6580]
_cell_length_b [7.3521]
_cell_length_c [11.2840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C6Br]
_chemical_formula_sum '[H88 C48 Br8]'
_cell_volume [1296.5402]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0464 0.1914 0.5862 1.0
H H1 8 0.0622 0.0349 0.6837 1.0
H H2 8 0.1006 0.2342 0.7079 1.0
H H3 8 0.1052 0.0184 0.9380 1.0
H H4 8 0.1179 0.1659 0.0419 1.0
H H5 8 0.1268 0.4342 0.5846 1.0
H H6 8 0.1896 0.4793 0.9932 1.0
H H7 8 0.1949 0.0660 0.2434 1.0
H H8 8 0.1966 0.1121 0.9648 1.0
H H9 8 0.2252 0.4394 0.8384 1.0
H H10 8 0.2470 0.3872 0.2600 1.0
C C11 8 0.0873 0.1417 0.6471 1.0
C C12 8 0.1452 0.0664 0.0005 1.0
C C13 8 0.1544 0.4127 0.5093 1.0
C C14 8 0.1703 0.0856 0.5893 1.0
C C15 8 0.2111 0.2494 0.5228 1.0
C C16 8 0.2285 0.0112 0.6930 1.0
Br Br17 8 0.0644 0.3831 0.3784 1.0
]
|
[0.637,0.313,0.46,0.273,0.473,0.603,0.174,0.379,0.955,0.463,0.929,0.632,0.647,0.353,0.793,0.895,0.421,0.562,0.737,0.436,1.0,0.604,0.449,0.441,0.436,0.42,0.369,0.347,0.329,0.303,0.297,0.294,0.291,0.278,0.269,0.262,0.257,0.251,0.249,0.242]
|
COD
|
2241482
|
C5H4Cl2N2
|
data_[H16C20N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4630]
_cell_length_b [7.8270]
_cell_length_c [13.5932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5(NCl)2]
_chemical_formula_sum '[H16 C20 N8 Cl8]'
_cell_volume [687.5920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.3051 0.7308 0.5876 1.0
H H1 4 0.3092 0.6359 0.1748 1.0
H H2 4 0.3614 0.5123 0.3865 1.0
H H3 4 0.4218 0.6879 0.7177 1.0
C C4 4 0.0800 0.1775 0.9544 1.0
C C5 4 0.0965 0.5825 0.7315 1.0
C C6 4 0.1113 0.6691 0.6454 1.0
C C7 4 0.2401 0.0343 0.8784 1.0
C C8 4 0.3038 0.7447 0.6574 1.0
N N9 4 0.0709 0.0168 0.7775 1.0
N N10 4 0.2542 0.1118 0.9695 1.0
Cl Cl11 4 0.0979 0.2182 0.5718 1.0
Cl Cl12 4 0.3187 0.5570 0.8624 1.0
]
|
[0.3,0.152,0.266,0.323,0.445,0.565,0.306,0.31,0.42,0.332,0.265,0.567,0.304,0.285,0.416,0.614,0.457,0.337,0.204,0.359,1.0,0.321,0.26,0.245,0.238,0.212,0.195,0.182,0.166,0.157,0.155,0.147,0.146,0.142,0.116,0.108,0.103,0.1,0.099,0.095]
|
COD
|
2236686
|
C10H8CaO11Zn
|
data_[Ca2Zn2H16C20O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.2006]
_cell_length_b [9.7700]
_cell_length_c [11.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaZnH8C10O11]
_chemical_formula_sum '[Ca2 Zn2 H16 C20 O22]'
_cell_volume [616.4937]
_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 0.5000 0.4836 0.2500 1.0
Zn Zn1 2 0.0000 0.2366 0.2500 1.0
H H2 4 0.0270 0.4882 0.8890 1.0
H H3 4 0.0534 0.3562 0.6510 1.0
H H4 4 0.0784 0.1282 0.7269 1.0
H H5 4 0.2618 0.0953 0.5898 1.0
C C6 4 0.2659 0.1716 0.1190 1.0
C C7 4 0.3573 0.0571 0.5534 1.0
C C8 4 0.3902 0.0840 0.0584 1.0
C C9 4 0.4111 0.2941 0.4927 1.0
C C10 4 0.4642 0.1423 0.4951 1.0
O O11 4 0.0955 0.4370 0.6422 1.0
O O12 4 0.1453 0.1091 0.1696 1.0
O O13 4 0.2538 0.3457 0.3864 1.0
O O14 4 0.2847 0.2981 0.1180 1.0
O O15 4 0.4843 0.3590 0.9048 1.0
O O16 2 0.0000 0.1852 0.7500 1.0
]
|
[0.268,0.55,0.421,0.548,0.639,0.867,0.311,0.287,0.458,0.55,0.522,0.139,0.493,0.454,0.477,0.337,0.576,0.828,0.323,0.455,1.0,0.74,0.564,0.503,0.396,0.388,0.367,0.355,0.346,0.345,0.328,0.306,0.297,0.297,0.294,0.294,0.291,0.259,0.247,0.246]
|
COD
|
2012958
|
C5H6N2OS
|
data_[H24C20S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2626]
_cell_length_b [14.5120]
_cell_length_c [10.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5SN2O]
_chemical_formula_sum '[H24 C20 S4 N8 O4]'
_cell_volume [633.8638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1270 0.6541 0.2050 1.0
H H1 4 0.1560 0.0895 0.0220 1.0
H H2 4 0.2200 0.0914 0.5870 1.0
H H3 4 0.2260 0.0523 0.4430 1.0
H H4 4 0.3320 0.7119 0.7640 1.0
H H5 4 0.4910 0.1085 0.5070 1.0
C C6 4 0.0589 0.7028 0.1512 1.0
C C7 4 0.1121 0.6334 0.6305 1.0
C C8 4 0.1428 0.1950 0.4528 1.0
C C9 4 0.2337 0.2210 0.0208 1.0
C C10 4 0.2751 0.1051 0.5014 1.0
S S11 4 0.2706 0.5330 0.6789 1.0
N N12 4 0.0951 0.1406 0.9730 1.0
N N13 4 0.1812 0.7140 0.6913 1.0
O O14 4 0.4214 0.2165 0.1144 1.0
]
|
[0.36,0.561,0.257,0.269,0.225,0.635,0.413,0.36,0.413,0.568,0.264,0.771,0.232,0.395,0.471,0.766,0.581,0.166,0.486,0.81,1.0,0.971,0.931,0.792,0.768,0.716,0.584,0.51,0.5,0.467,0.467,0.466,0.421,0.415,0.413,0.388,0.383,0.383,0.368,0.359]
|
COD
|
2233013
|
C8H18N2O4
|
data_[H36C16N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1704]
_cell_length_b [7.1820]
_cell_length_c [5.7975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H9C4NO2]
_chemical_formula_sum '[H36 C16 N4 O8]'
_cell_volume [536.5912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0264 0.3257 0.2754 1.0
H H1 8 0.0892 0.2210 0.4975 1.0
H H2 8 0.1649 0.1091 0.1257 1.0
H H3 4 0.0936 0.0000 0.9200 1.0
H H4 4 0.1303 0.5000 0.6744 1.0
H H5 4 0.1606 0.5000 0.4347 1.0
C C6 8 0.0474 0.3303 0.4458 1.0
C C7 4 0.1594 0.0000 0.0283 1.0
C C8 4 0.2465 0.0000 0.8955 1.0
N N9 4 0.1094 0.5000 0.5164 1.0
O O10 4 0.1619 0.5000 0.9909 1.0
O O11 4 0.2221 0.0000 0.6756 1.0
]
|
[0.654,0.416,0.481,0.884,0.858,0.656,0.557,0.787,0.795,0.893,0.582,0.991,0.528,0.702,0.549,0.841,0.782,0.722,0.635,0.723,1.0,0.781,0.674,0.594,0.584,0.581,0.566,0.522,0.475,0.387,0.372,0.367,0.35,0.325,0.312,0.312,0.259,0.228,0.221,0.215]
|
COD
|
2222142
|
Nd2O12W3
|
data_[Nd8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7589]
_cell_length_b [11.5970]
_cell_length_c [11.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2(WO4)3]
_chemical_formula_sum '[Nd8 W12 O48]'
_cell_volume [976.4050]
_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 8 0.1783 0.1268 0.5945 1.0
W W1 8 0.1546 0.3556 0.0490 1.0
W W2 4 0.0000 0.1183 0.2500 1.0
O O3 8 0.0124 0.0407 0.3888 1.0
O O4 8 0.0717 0.3000 0.4608 1.0
O O5 8 0.1154 0.2130 0.9235 1.0
O O6 8 0.1370 0.4634 0.9404 1.0
O O7 8 0.1944 0.2058 0.2795 1.0
O O8 8 0.2205 0.4270 0.1932 1.0
]
|
[0.634,0.355,0.484,0.664,0.771,0.997,0.939,0.414,0.709,0.742,0.981,0.93,0.415,0.56,0.762,0.905,0.815,0.883,0.885,0.589,1.0,0.978,0.899,0.73,0.694,0.686,0.596,0.582,0.58,0.558,0.552,0.546,0.536,0.436,0.334,0.329,0.309,0.284,0.279,0.269]
|
COD
|
2236611
|
C14H8Br2
|
data_[H32C56Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.0452]
_cell_length_b [9.0963]
_cell_length_c [7.3025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7Br]
_chemical_formula_sum '[H32 C56 Br8]'
_cell_volume [1103.9129]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0575 0.2822 0.8537 1.0
H H1 8 0.1897 0.2791 0.0756 1.0
H H2 8 0.1901 0.1618 0.5705 1.0
H H3 8 0.2438 0.4436 0.8138 1.0
C C4 8 0.0388 0.2093 0.3149 1.0
C C5 8 0.0414 0.0595 0.8212 1.0
C C6 8 0.0832 0.0752 0.3909 1.0
C C7 8 0.0837 0.1916 0.8958 1.0
C C8 8 0.1625 0.1900 0.0287 1.0
C C9 8 0.1628 0.0725 0.5257 1.0
C C10 8 0.2024 0.0571 0.0948 1.0
Br Br11 8 0.0935 0.3890 0.4099 1.0
]
|
[0.237,0.298,0.323,0.458,0.796,0.918,0.432,0.817,0.881,0.606,0.505,0.965,0.484,0.846,0.691,0.923,0.778,0.718,0.555,0.51,1.0,0.477,0.411,0.365,0.339,0.248,0.24,0.234,0.225,0.223,0.222,0.216,0.203,0.179,0.168,0.163,0.16,0.152,0.14,0.14]
|
COD
|
2201681
|
C8H8Cl4N4Zn
|
data_[Zn4H32C32N16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.7190]
_cell_length_b [9.2760]
_cell_length_c [15.2260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZnH8C8(NCl)4]
_chemical_formula_sum '[Zn4 H32 C32 N16 Cl16]'
_cell_volume [1231.4400]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2927 0.7500 1.0
H H1 16 0.2243 0.2665 0.1184 1.0
H H2 8 0.0000 0.1429 0.1586 1.0
H H3 8 0.2241 0.0000 0.0000 1.0
C C4 16 0.0808 0.4031 0.0471 1.0
C C5 8 0.0000 0.2240 0.1304 1.0
C C6 8 0.1678 0.5000 0.0000 1.0
N N7 16 0.1246 0.2885 0.1005 1.0
Cl Cl8 8 0.0000 0.1613 0.6220 1.0
Cl Cl9 8 0.2145 0.4279 0.7500 1.0
]
|
[0.369,0.531,0.393,0.46,0.768,0.66,0.871,0.409,0.312,0.299,0.645,0.836,0.781,0.722,0.864,0.346,0.312,0.515,0.479,0.511,1.0,0.729,0.564,0.505,0.411,0.37,0.319,0.318,0.298,0.297,0.278,0.269,0.263,0.257,0.25,0.226,0.22,0.207,0.201,0.195]
|
COD
|
2016691
|
C10H9NO
|
data_[H36C40N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5665]
_cell_length_b [7.6553]
_cell_length_c [14.5040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10NO]
_chemical_formula_sum '[H36 C40 N4 O4]'
_cell_volume [807.7760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0050 0.2120 0.8510 1.0
H H1 4 0.1970 0.6462 0.5988 1.0
H H2 4 0.2306 0.5420 0.4145 1.0
H H3 4 0.3105 0.0481 0.7815 1.0
H H4 4 0.3119 0.7142 0.4019 1.0
H H5 4 0.3357 0.6844 0.5207 1.0
H H6 4 0.3379 0.1404 0.4707 1.0
H H7 4 0.4284 0.0110 0.3516 1.0
H H8 4 0.4469 0.0628 0.2022 1.0
C C9 4 0.0012 0.7334 0.9333 1.0
C C10 4 0.0741 0.7394 0.8728 1.0
C C11 4 0.0814 0.7039 0.5471 1.0
C C12 4 0.1715 0.1557 0.6118 1.0
C C13 4 0.1834 0.1790 0.5209 1.0
C C14 4 0.2539 0.6671 0.4327 1.0
C C15 4 0.3139 0.0653 0.7180 1.0
C C16 4 0.3312 0.1203 0.5324 1.0
C C17 4 0.4585 0.0020 0.7278 1.0
C C18 4 0.4684 0.0312 0.6376 1.0
N N19 4 0.0246 0.2349 0.9244 1.0
O O20 4 0.0075 0.1717 0.7279 1.0
]
|
[0.26,0.305,0.275,0.156,0.206,0.244,0.315,0.226,0.207,0.258,0.401,0.478,0.56,0.533,0.652,0.503,0.492,0.479,0.551,0.523,1.0,0.421,0.291,0.227,0.226,0.221,0.213,0.193,0.181,0.176,0.172,0.168,0.158,0.146,0.132,0.126,0.121,0.114,0.107,0.106]
|
COD
|
2202313
|
Cl6H18In2N6
|
data_[In2H18N6Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8652]
_cell_length_b [6.8130]
_cell_length_c [9.7940]
_cell_angle_alpha [86.1400]
_cell_angle_beta [86.6800]
_cell_angle_gamma [85.2600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InH9(NCl)3]
_chemical_formula_sum '[In2 H18 N6 Cl6]'
_cell_volume [388.6014]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.0000 0.5000 0.0000 1.0
In In1 1 0.5000 0.0000 0.5000 1.0
H H2 2 0.0986 0.5271 0.7282 1.0
H H3 2 0.1080 0.1324 0.1044 1.0
H H4 2 0.1116 0.8472 0.4498 1.0
H H5 2 0.2605 0.8237 0.3272 1.0
H H6 2 0.2652 0.3777 0.7841 1.0
H H7 2 0.2845 0.2505 0.1456 1.0
H H8 2 0.2884 0.6848 0.4455 1.0
H H9 2 0.2973 0.1791 0.0086 1.0
H H10 2 0.2994 0.5857 0.7905 1.0
N N11 2 0.1954 0.4972 0.7946 1.0
N N12 2 0.2031 0.2238 0.0762 1.0
N N13 2 0.2530 0.8104 0.4183 1.0
Cl Cl14 2 0.2624 0.3087 0.4178 1.0
Cl Cl15 2 0.2706 0.9970 0.7266 1.0
Cl Cl16 2 0.2837 0.7100 0.0874 1.0
]
|
[0.466,0.595,0.334,0.596,0.6,0.283,0.367,0.171,0.614,0.711,0.192,0.601,0.434,0.431,0.474,0.708,0.476,0.584,0.517,0.732,1.0,0.701,0.632,0.615,0.565,0.556,0.53,0.484,0.476,0.464,0.439,0.435,0.423,0.413,0.402,0.391,0.39,0.366,0.351,0.347]
|
COD
|
2204749
|
C5H6N2O3
|
data_[H24C20N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9015]
_cell_length_b [12.3240]
_cell_length_c [13.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N2O3]
_chemical_formula_sum '[H24 C20 N8 O12]'
_cell_volume [649.2203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1859 0.5879 0.0736 1.0
H H1 4 0.2600 0.1350 0.0770 1.0
H H2 4 0.3109 0.7405 0.1598 1.0
H H3 4 0.3118 0.5763 0.9098 1.0
H H4 4 0.4175 0.1195 0.9156 1.0
H H5 4 0.4203 0.2188 0.6659 1.0
C C6 4 0.2919 0.6458 0.0421 1.0
C C7 4 0.3675 0.6385 0.9455 1.0
C C8 4 0.3683 0.7356 0.0933 1.0
C C9 4 0.4739 0.1816 0.9512 1.0
C C10 4 0.4746 0.2227 0.5991 1.0
N N11 4 0.0100 0.0176 0.2086 1.0
N N12 4 0.3970 0.1890 0.0473 1.0
O O13 4 0.0061 0.0158 0.1160 1.0
O O14 4 0.1119 0.0580 0.7456 1.0
O O15 4 0.1348 0.0967 0.2504 1.0
]
|
[0.294,0.3,0.217,0.292,0.445,0.31,0.44,0.381,0.388,0.412,0.359,0.233,0.535,0.327,0.376,0.305,0.517,0.513,0.624,0.542,1.0,0.894,0.561,0.404,0.392,0.248,0.137,0.137,0.097,0.085,0.077,0.074,0.067,0.066,0.066,0.059,0.059,0.058,0.053,0.053]
|
COD
|
2014309
|
B3Be4O9Rb
|
data_[Rb4Be16B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Pnma]
_cell_length_a [8.4960]
_cell_length_b [13.2740]
_cell_length_c [6.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbBe4(BO3)3]
_chemical_formula_sum '[Rb4 Be16 B12 O36]'
_cell_volume [709.5860]
_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 0.0671 0.2500 0.8291 1.0
Be Be1 8 0.0631 0.5575 0.5938 1.0
Be Be2 8 0.2205 0.1436 0.3539 1.0
B B3 8 0.1761 0.5356 0.1937 1.0
B B4 4 0.0507 0.7500 0.6890 1.0
O O5 8 0.0264 0.1612 0.3474 1.0
O O6 8 0.0505 0.5360 0.3362 1.0
O O7 8 0.2118 0.6185 0.0825 1.0
O O8 8 0.2390 0.5543 0.6807 1.0
O O9 4 0.2028 0.7500 0.7605 1.0
]
|
[0.245,0.503,0.664,0.402,0.694,0.477,0.497,0.652,0.473,0.361,0.394,0.794,0.604,0.319,0.298,0.757,0.572,0.651,0.818,0.415,1.0,0.985,0.679,0.627,0.62,0.513,0.472,0.457,0.379,0.368,0.337,0.323,0.309,0.303,0.299,0.299,0.299,0.297,0.291,0.289]
|
COD
|
2214799
|
C20H12N2S2
|
data_[H48C80S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.7020]
_cell_length_b [6.4839]
_cell_length_c [11.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C10SN]
_chemical_formula_sum '[H48 C80 S8 N8]'
_cell_volume [1598.0809]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0184 0.2310 0.8819 1.0
H H1 8 0.0433 0.4940 0.2110 1.0
H H2 8 0.1678 0.2405 0.9407 1.0
H H3 8 0.1694 0.3059 0.5397 1.0
H H4 8 0.2212 0.4910 0.3887 1.0
H H5 8 0.2213 0.4587 0.1908 1.0
C C6 8 0.0117 0.3397 0.9309 1.0
C C7 8 0.0262 0.4955 0.1272 1.0
C C8 8 0.0385 0.3333 0.0597 1.0
C C9 8 0.0782 0.1561 0.1215 1.0
C C10 8 0.1366 0.1094 0.7696 1.0
C C11 8 0.1368 0.1263 0.6485 1.0
C C12 8 0.1681 0.2525 0.8611 1.0
C C13 8 0.1690 0.2915 0.6190 1.0
C C14 8 0.1997 0.4124 0.8293 1.0
C C15 8 0.1999 0.4317 0.7096 1.0
S S16 8 0.0919 0.1046 0.2782 1.0
N N17 8 0.1034 0.0265 0.0667 1.0
]
|
[0.825,0.572,0.548,0.32,0.418,0.232,0.403,0.976,0.572,0.319,0.892,0.383,0.845,0.592,0.548,0.863,0.505,0.796,0.936,0.575,1.0,0.623,0.608,0.544,0.427,0.39,0.365,0.336,0.29,0.26,0.258,0.239,0.232,0.216,0.203,0.2,0.192,0.184,0.181,0.176]
|
COD
|
4039010
|
C16H17O2
|
data_[H17C16O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9361]
_cell_length_b [8.1328]
_cell_length_c [10.0900]
_cell_angle_alpha [103.2150]
_cell_angle_beta [98.9170]
_cell_angle_gamma [94.4890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17(C8O)2]
_chemical_formula_sum '[H17 C16 O2]'
_cell_volume [308.4640]
_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
[
H H0 2 0.0485 0.2509 0.0969 1.0
H H1 2 0.0764 0.2252 0.4955 1.0
H H2 2 0.1140 0.5290 0.0290 0.5
H H3 2 0.2520 0.7357 0.6646 1.0
H H4 2 0.2766 0.8950 0.3005 1.0
H H5 2 0.3545 0.0309 0.6042 1.0
H H6 2 0.3654 0.1449 0.1268 1.0
H H7 2 0.3714 0.2618 0.0192 1.0
H H8 2 0.3860 0.0914 0.7685 1.0
C C9 2 0.1190 0.4859 0.5574 1.0
C C10 2 0.1887 0.3196 0.5671 1.0
C C11 2 0.2945 0.6231 0.6677 1.0
C C12 2 0.3001 0.2513 0.1060 1.0
C C13 2 0.4113 0.2900 0.6756 1.0
C C14 2 0.4127 0.5684 0.2157 1.0
C C15 2 0.4743 0.1140 0.6880 1.0
C C16 2 0.4771 0.3995 0.2216 1.0
O O17 2 0.1998 0.6026 0.1154 1.0
]
|
[0.62,0.615,0.504,0.888,0.424,0.447,0.435,0.385,0.913,0.981,0.86,0.636,0.549,0.487,0.855,0.363,0.839,0.839,0.513,0.53,1.0,0.75,0.69,0.609,0.598,0.538,0.516,0.427,0.383,0.36,0.354,0.338,0.326,0.313,0.293,0.278,0.265,0.262,0.26,0.258]
|
COD
|
2238290
|
C14H10Cl2O5Zn
|
data_[Zn4H40C56Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
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 [C2/c]
_cell_length_a [31.8553]
_cell_length_b [6.1786]
_cell_length_c [7.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH10C14Cl2O5]
_chemical_formula_sum '[Zn4 H40 C56 Cl8 O20]'
_cell_volume [1468.7993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1823 0.2500 1.0
H H1 8 0.0065 0.4270 0.6750 1.0
H H2 8 0.0835 0.4694 0.4723 1.0
H H3 8 0.1313 0.0906 0.1814 1.0
H H4 8 0.1511 0.4128 0.9400 1.0
H H5 8 0.2087 0.3660 0.5205 1.0
C C6 8 0.0570 0.1000 0.6019 1.0
C C7 8 0.1007 0.1772 0.5796 1.0
C C8 8 0.1066 0.3808 0.5069 1.0
C C9 8 0.1351 0.0444 0.6307 1.0
C C10 8 0.1471 0.4504 0.4867 1.0
C C11 8 0.1752 0.1162 0.6050 1.0
C C12 8 0.1816 0.3189 0.5349 1.0
Cl Cl13 8 0.2181 0.0556 0.1575 1.0
O O14 8 0.0255 0.2051 0.5309 1.0
O O15 8 0.0540 0.0674 0.1948 1.0
O O16 4 0.0000 0.4994 0.7500 1.0
]
|
[0.373,0.269,0.665,0.313,0.507,0.726,0.719,0.212,0.661,0.373,0.212,0.453,0.448,0.438,0.914,0.343,0.538,0.429,0.679,0.971,1.0,0.72,0.699,0.585,0.575,0.431,0.395,0.388,0.283,0.281,0.233,0.231,0.215,0.212,0.206,0.192,0.186,0.184,0.159,0.155]
|
COD
|
4320492
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5292]
_cell_length_b [3.5292]
_cell_length_c [3.5292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [43.9556]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2212460
|
C9H21IN3NaO3
|
data_[Na2H42C18I2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [11.8038]
_cell_length_b [11.8038]
_cell_length_c [6.3881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [NaH21C9I(NO)3]
_chemical_formula_sum '[Na2 H42 C18 I2 N6 O6]'
_cell_volume [770.8077]
_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 0.0000 0.0000 0.0000 1.0
H H1 12 0.0045 0.5425 0.7336 0.5
H H2 12 0.0717 0.2648 0.2152 0.5
H H3 12 0.1213 0.6043 0.1174 0.5
H H4 12 0.1315 0.3775 0.1110 0.5
H H5 12 0.1390 0.6136 0.1337 0.5
H H6 12 0.1515 0.4151 0.1458 0.5
H H7 6 0.1098 0.7604 0.7500 1.0
C C8 6 0.0317 0.7651 0.7500 1.0
C C9 6 0.0843 0.6125 0.2500 1.0
C C10 6 0.1453 0.3513 0.2500 1.0
I I11 2 0.3333 0.6667 0.7500 1.0
N N12 6 0.0800 0.7337 0.2500 1.0
O O13 6 0.0437 0.8754 0.7500 1.0
]
|
[0.193,0.39,0.256,0.505,0.367,0.29,0.299,0.384,0.788,0.591,0.518,0.421,0.449,0.426,0.597,0.77,0.554,0.597,0.741,0.643,1.0,0.396,0.255,0.24,0.23,0.211,0.198,0.195,0.168,0.164,0.164,0.16,0.155,0.113,0.111,0.109,0.108,0.105,0.104,0.102]
|
COD
|
2221878
|
C14H12CoF2O6
|
data_[Co2H24C28O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8660]
_cell_length_b [6.6043]
_cell_length_c [7.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH12C14(O3F)2]
_chemical_formula_sum '[Co2 H24 C28 O12 F4]'
_cell_volume [704.4662]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0979 0.5173 0.4367 1.0
H H2 4 0.1275 0.1190 0.4280 1.0
H H3 4 0.2491 0.0139 0.0937 1.0
H H4 4 0.2797 0.0873 0.5783 1.0
H H5 4 0.4271 0.1414 0.8929 1.0
H H6 4 0.4518 0.1556 0.0870 1.0
C C7 4 0.1015 0.6794 0.9214 1.0
C C8 4 0.1346 0.6311 0.4668 1.0
C C9 4 0.1527 0.5078 0.9609 1.0
C C10 4 0.2249 0.6134 0.5596 1.0
C C11 4 0.2432 0.5273 0.0514 1.0
C C12 4 0.2791 0.7167 0.1016 1.0
C C13 4 0.3753 0.7394 0.2066 1.0
O O14 4 0.3981 0.5944 0.7829 1.0
O O15 4 0.4292 0.5875 0.2149 1.0
O O16 4 0.4329 0.2201 0.9864 1.0
F F17 4 0.0133 0.6606 0.8315 1.0
]
|
[0.476,0.368,0.808,0.536,0.164,0.203,0.539,0.135,0.503,0.645,0.31,0.31,0.271,0.645,0.455,0.808,0.533,0.436,0.635,0.85,1.0,0.435,0.394,0.343,0.243,0.234,0.207,0.189,0.166,0.164,0.158,0.154,0.151,0.127,0.119,0.119,0.114,0.113,0.113,0.113]
|
COD
|
1569375
|
C4H9NO3
|
data_[H36C16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1419]
_cell_length_b [7.7217]
_cell_length_c [13.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C4NO3]
_chemical_formula_sum '[H36 C16 N4 O12]'
_cell_volume [540.4934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0052 0.3202 0.7058 1.0
H H1 4 0.0103 0.7278 0.1291 1.0
H H2 4 0.0273 0.2510 0.6069 1.0
H H3 4 0.0417 0.8514 0.5169 1.0
H H4 4 0.1078 0.8328 0.4050 1.0
H H5 4 0.1372 0.1563 0.6893 1.0
H H6 4 0.1595 0.4662 0.4452 1.0
H H7 4 0.1867 0.5759 0.5910 1.0
H H8 4 0.2048 0.9950 0.4637 1.0
C C9 4 0.0499 0.5670 0.2427 1.0
C C10 4 0.0656 0.9132 0.4564 1.0
C C11 4 0.1413 0.6446 0.1515 1.0
C C12 4 0.1821 0.5081 0.0695 1.0
N N13 4 0.1065 0.2612 0.6647 1.0
O O14 4 0.1906 0.0403 0.2467 1.0
O O15 4 0.2200 0.3977 0.4852 1.0
O O16 4 0.2202 0.5346 0.3072 1.0
]
|
[0.256,0.329,0.329,0.23,0.266,0.387,0.337,0.469,0.353,0.353,0.49,0.447,0.205,0.571,0.437,0.242,0.242,0.437,0.273,0.273,1.0,0.642,0.639,0.568,0.496,0.427,0.421,0.397,0.366,0.359,0.304,0.281,0.277,0.276,0.267,0.255,0.248,0.24,0.178,0.176]
|
COD
|
2017036
|
C10H12N4O4
|
data_[H24C20N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9060]
_cell_length_b [13.8870]
_cell_length_c [8.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5(NO)2]
_chemical_formula_sum '[H24 C20 N8 O8]'
_cell_volume [574.8653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0929 0.0933 0.4679 1.0
H H1 4 0.0967 0.5695 0.8974 1.0
H H2 4 0.1398 0.2471 0.1646 1.0
H H3 4 0.2607 0.7486 0.0260 1.0
H H4 4 0.2933 0.0809 0.1704 1.0
H H5 4 0.4876 0.5975 0.6972 1.0
C C6 4 0.0154 0.5509 0.4869 1.0
C C7 4 0.0499 0.0446 0.5442 1.0
C C8 4 0.0633 0.1951 0.1073 1.0
C C9 4 0.1580 0.6969 0.4976 1.0
C C10 4 0.2966 0.0282 0.6573 1.0
N N11 4 0.1535 0.1025 0.1131 1.0
N N12 4 0.2094 0.6065 0.5565 1.0
O O13 4 0.3784 0.1052 0.7340 1.0
O O14 4 0.4082 0.5499 0.1752 1.0
]
|
[0.247,0.234,0.361,0.33,0.442,0.252,0.266,0.324,0.738,0.243,0.201,0.4,0.305,0.504,0.422,0.515,0.786,0.7,0.142,0.617,1.0,0.254,0.189,0.15,0.146,0.138,0.135,0.121,0.09,0.081,0.077,0.068,0.061,0.056,0.052,0.049,0.049,0.045,0.043,0.042]
|
COD
|
2013660
|
C18H14N2O5
|
data_[H56C72N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7350]
_cell_length_b [12.5160]
_cell_length_c [26.4800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H14C18N2O5]
_chemical_formula_sum '[H56 C72 N8 O20]'
_cell_volume [1569.2911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0228 0.0295 0.1561 1.0
H H1 8 0.0640 0.0811 0.0163 1.0
H H2 8 0.1298 0.3335 0.8534 1.0
H H3 8 0.1893 0.2683 0.7039 1.0
H H4 8 0.1946 0.4646 0.3995 1.0
H H5 8 0.1994 0.4238 0.5576 1.0
H H6 8 0.2353 0.3208 0.5245 1.0
C C7 8 0.0105 0.0437 0.8455 1.0
C C8 8 0.0387 0.2718 0.4206 1.0
C C9 8 0.0907 0.2217 0.6830 1.0
C C10 8 0.1001 0.2601 0.8512 1.0
C C11 8 0.1358 0.1110 0.6862 1.0
C C12 8 0.1594 0.4311 0.2223 1.0
C C13 8 0.1667 0.1217 0.0409 1.0
C C14 8 0.2046 0.0824 0.8792 1.0
C C15 8 0.2484 0.3077 0.3831 1.0
N N16 8 0.1045 0.4681 0.7315 1.0
O O17 8 0.0266 0.1646 0.4226 1.0
O O18 8 0.1000 0.3304 0.0531 1.0
O O19 4 0.0000 0.3638 0.2500 1.0
]
|
[0.307,0.291,0.161,0.174,0.268,0.249,0.339,0.217,0.633,0.496,0.317,0.454,0.376,0.157,0.422,0.223,0.599,0.609,0.668,0.498,1.0,0.665,0.444,0.231,0.213,0.21,0.191,0.189,0.171,0.16,0.153,0.15,0.141,0.124,0.114,0.113,0.108,0.106,0.092,0.092]
|
COD
|
2233230
|
C14H16N4O2
|
data_[H32C28N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7247]
_cell_length_b [7.1486]
_cell_length_c [11.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7N2O]
_chemical_formula_sum '[H32 C28 N8 O4]'
_cell_volume [707.6580]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0391 0.5792 0.7101 1.0
H H1 4 0.1364 0.6429 0.1579 1.0
H H2 4 0.2137 0.1190 0.6130 1.0
H H3 4 0.2260 0.6714 0.3704 1.0
H H4 4 0.2997 0.1018 0.0527 1.0
H H5 4 0.3293 0.1158 0.3119 1.0
H H6 4 0.4586 0.5103 0.7725 1.0
H H7 4 0.4958 0.6754 0.1578 1.0
C C8 4 0.0133 0.1417 0.8555 1.0
C C9 4 0.0285 0.0922 0.4830 1.0
C C10 4 0.0460 0.6905 0.1137 1.0
C C11 4 0.1602 0.1766 0.5459 1.0
C C12 4 0.2113 0.1549 0.0090 1.0
C C13 4 0.4339 0.0712 0.3332 1.0
C C14 4 0.4489 0.5338 0.9467 1.0
N N15 4 0.1412 0.0638 0.9143 1.0
N N16 4 0.3750 0.6851 0.9607 1.0
O O17 4 0.2784 0.7382 0.8572 1.0
]
|
[0.358,0.173,0.318,0.222,0.263,0.414,0.3,0.294,0.374,0.413,0.328,0.334,0.415,0.362,0.154,0.473,0.696,0.137,0.328,0.698,1.0,0.762,0.52,0.428,0.385,0.314,0.22,0.188,0.162,0.156,0.153,0.141,0.137,0.128,0.119,0.116,0.115,0.109,0.109,0.096]
|
COD
|
2219033
|
C12H8N2O6S
|
data_[H16C24S2N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [20.2600]
_cell_length_b [5.9380]
_cell_length_c [5.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [H8C12S(NO3)2]
_chemical_formula_sum '[H16 C24 S2 N4 O12]'
_cell_volume [646.8740]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0741 0.5158 0.5131 1.0
H H1 4 0.0816 0.0603 0.0648 1.0
H H2 4 0.1638 0.3649 0.3072 1.0
H H3 4 0.2130 0.5558 0.9852 1.0
C C4 4 0.0693 0.8022 0.3063 1.0
C C5 4 0.0936 0.5934 0.3822 1.0
C C6 4 0.0980 0.9209 0.1139 1.0
C C7 4 0.1473 0.5044 0.2589 1.0
C C8 4 0.1516 0.8257 0.9973 1.0
C C9 4 0.1768 0.6172 0.0672 1.0
S S10 2 0.0000 0.9175 0.4607 1.0
N N11 4 0.1825 0.9458 0.7895 1.0
O O12 4 0.1620 0.1343 0.7403 1.0
O O13 4 0.2268 0.8540 0.6767 1.0
O O14 2 0.0000 0.1563 0.4183 1.0
O O15 2 0.0000 0.8295 0.7095 1.0
]
|
[0.568,0.595,0.166,0.248,0.802,0.509,0.868,0.383,0.8,0.189,0.234,0.695,0.42,0.097,0.544,0.602,0.713,0.252,0.288,0.808,1.0,0.717,0.598,0.493,0.393,0.345,0.29,0.286,0.246,0.228,0.184,0.139,0.124,0.105,0.105,0.104,0.096,0.088,0.08,0.071]
|
COD
|
2242721
|
C20H10O6
|
data_[H20C40O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1478]
_cell_length_b [12.8195]
_cell_length_c [6.7459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H5C10O3]
_chemical_formula_sum '[H20 C40 O12]'
_cell_volume [766.9148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1345 0.0921 0.8598 1.0
H H1 8 0.1413 0.3170 0.0533 1.0
H H2 4 0.0000 0.3124 0.5000 1.0
C C3 8 0.1307 0.4456 0.5534 1.0
C C4 8 0.1400 0.3911 0.0532 1.0
C C5 8 0.2097 0.0893 0.3789 1.0
C C6 8 0.2272 0.0551 0.8956 1.0
C C7 4 0.0000 0.3865 0.5000 1.0
C C8 4 0.0000 0.4446 0.0000 1.0
O O9 8 0.1553 0.1737 0.3496 1.0
O O10 4 0.1204 0.0000 0.3464 1.0
]
|
[0.342,0.58,0.271,0.271,0.766,0.306,0.357,0.451,0.606,0.796,0.303,0.411,0.763,0.671,0.508,0.631,0.642,0.868,0.299,0.411,1.0,0.347,0.28,0.182,0.158,0.121,0.117,0.113,0.107,0.107,0.103,0.085,0.078,0.077,0.074,0.073,0.071,0.07,0.067,0.062]
|
COD
|
2012899
|
C24H20AsI4Tl
|
data_[Tl4As4H80C96I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [14.7686]
_cell_length_b [14.7686]
_cell_length_c [13.1319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TlAsH20(C6I)4]
_chemical_formula_sum '[Tl4 As4 H80 C96 I16]'
_cell_volume [2864.2190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.5000 1.0
As As1 4 0.0000 0.0000 0.0000 1.0
H H2 16 0.0238 0.1099 0.8193 1.0
H H3 16 0.0435 0.1959 0.0102 1.0
H H4 16 0.0678 0.2984 0.5342 1.0
H H5 16 0.1327 0.2867 0.1170 1.0
H H6 16 0.2130 0.2219 0.2507 1.0
C C7 16 0.0391 0.8846 0.8329 1.0
C C8 16 0.0695 0.5776 0.1646 1.0
C C9 16 0.0754 0.6698 0.1842 1.0
C C10 16 0.0935 0.3307 0.4787 1.0
C C11 16 0.1287 0.2233 0.1289 1.0
C C12 16 0.1758 0.1849 0.2089 1.0
I I13 16 0.0838 0.3653 0.8623 1.0
]
|
[0.516,0.7,0.866,0.531,0.804,0.748,0.336,0.877,0.418,0.923,0.883,0.322,0.462,0.371,0.904,0.502,0.506,0.358,0.9,0.668,1.0,0.99,0.873,0.801,0.718,0.663,0.646,0.469,0.446,0.429,0.403,0.395,0.335,0.334,0.325,0.325,0.313,0.289,0.273,0.26]
|
COD
|
1543887
|
C16H10O8
|
data_[H40C64O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5105]
_cell_length_b [7.7068]
_cell_length_c [10.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5(C2O)4]
_chemical_formula_sum '[H40 C64 O32]'
_cell_volume [1375.2512]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0553 0.1973 0.8680 1.0
H H1 8 0.0642 0.3189 0.6271 1.0
H H2 8 0.1158 0.1180 0.2562 1.0
H H3 8 0.2217 0.4790 0.8326 1.0
H H4 8 0.2235 0.4480 0.5423 1.0
C C5 8 0.0086 0.2360 0.1857 1.0
C C6 8 0.0275 0.2807 0.5496 1.0
C C7 8 0.0438 0.2077 0.9471 1.0
C C8 8 0.0452 0.2980 0.4316 1.0
C C9 8 0.0798 0.1613 0.1798 1.0
C C10 8 0.0982 0.1500 0.0626 1.0
C C11 8 0.1204 0.3912 0.4337 1.0
C C12 8 0.1770 0.0806 0.0604 1.0
O O13 8 0.1287 0.4697 0.3394 1.0
O O14 8 0.1757 0.3840 0.5471 1.0
O O15 8 0.1919 0.0490 0.9584 1.0
O O16 8 0.2283 0.0609 0.1762 1.0
]
|
[0.444,0.311,0.479,0.193,0.916,0.603,0.827,0.849,0.499,0.846,0.936,0.365,0.733,0.26,0.254,0.327,0.811,0.832,0.72,0.18,1.0,0.926,0.542,0.516,0.439,0.376,0.369,0.228,0.226,0.217,0.171,0.164,0.158,0.153,0.148,0.137,0.127,0.116,0.109,0.108]
|
COD
|
2011630
|
C8H10O3
|
data_[H20C16O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5377]
_cell_length_b [6.9065]
_cell_length_c [12.3009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H10C8O3]
_chemical_formula_sum '[H20 C16 O6]'
_cell_volume [385.4975]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0670 0.7521 0.4310 1.0
H H1 2 0.1014 0.2276 0.3633 1.0
H H2 2 0.1527 0.1379 0.9213 1.0
H H3 2 0.1840 0.7900 0.7932 1.0
H H4 2 0.2538 0.3506 0.7332 1.0
H H5 2 0.2898 0.4654 0.9868 1.0
H H6 2 0.3226 0.4627 0.1933 1.0
H H7 2 0.4289 0.8266 0.0219 1.0
H H8 2 0.4340 0.6430 0.6180 1.0
H H9 2 0.4996 0.9785 0.1168 1.0
C C10 2 0.0184 0.6132 0.2847 1.0
C C11 2 0.1109 0.6412 0.3884 1.0
C C12 2 0.1469 0.4268 0.2377 1.0
C C13 2 0.1680 0.2484 0.7740 1.0
C C14 2 0.2295 0.2422 0.8798 1.0
C C15 2 0.2578 0.3202 0.3396 1.0
C C16 2 0.2852 0.4793 0.4249 1.0
C C17 2 0.4136 0.3910 0.9369 1.0
O O18 2 0.0447 0.8169 0.8290 1.0
O O19 2 0.4299 0.4620 0.5095 1.0
O O20 2 0.4795 0.7151 0.6771 1.0
]
|
[0.329,0.439,0.493,0.437,0.286,0.398,0.465,0.431,0.598,0.436,0.377,0.59,0.558,0.638,0.215,0.308,0.942,0.462,0.298,0.371,1.0,0.79,0.714,0.712,0.683,0.648,0.62,0.59,0.52,0.518,0.509,0.501,0.488,0.485,0.483,0.474,0.447,0.442,0.424,0.404]
|
COD
|
2013944
|
C7H7BO3
|
data_[B8H56C56O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.6350]
_cell_length_b [3.7330]
_cell_length_c [17.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BH7C7O3]
_chemical_formula_sum '[B8 H56 C56 O24]'
_cell_volume [1415.1798]
_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
[
B B0 8 0.0631 0.3212 0.4369 1.0
H H1 8 0.0160 0.4810 0.0771 1.0
H H2 8 0.0607 0.1840 0.2805 1.0
H H3 8 0.0849 0.0050 0.6612 1.0
H H4 8 0.1069 0.3140 0.5495 1.0
H H5 8 0.1824 0.1040 0.4948 1.0
H H6 8 0.2297 0.2030 0.7871 1.0
H H7 8 0.2456 0.3750 0.0711 1.0
C C8 8 0.1002 0.1166 0.3121 1.0
C C9 8 0.1129 0.1658 0.3948 1.0
C C10 8 0.1263 0.0744 0.6865 1.0
C C11 8 0.1433 0.0205 0.7728 1.0
C C12 8 0.1707 0.0733 0.4363 1.0
C C13 8 0.2008 0.1106 0.8159 1.0
C C14 8 0.2143 0.0623 0.8976 1.0
O O15 8 0.0084 0.4028 0.3918 1.0
O O16 8 0.0725 0.3796 0.5176 1.0
O O17 8 0.1592 0.1998 0.6454 1.0
]
|
[0.889,0.853,0.297,0.738,0.277,0.598,0.236,0.587,0.767,0.543,0.978,0.608,0.362,0.623,0.837,0.613,0.309,0.657,0.491,0.87,1.0,0.784,0.622,0.532,0.183,0.158,0.149,0.146,0.135,0.118,0.109,0.085,0.077,0.075,0.064,0.061,0.055,0.052,0.05,0.048]
|
COD
|
2224489
|
C8H8O3S
|
data_[H32C32S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [6.1280]
_cell_length_b [8.0400]
_cell_length_c [16.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8SO3]
_chemical_formula_sum '[H32 C32 S4 O12]'
_cell_volume [824.4688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1315 0.6119 0.6520 1.0
H H1 4 0.1484 0.7232 0.8466 1.0
H H2 4 0.1757 0.2387 0.4034 1.0
H H3 4 0.2314 0.2041 0.2465 1.0
H H4 4 0.3256 0.6482 0.4523 1.0
H H5 4 0.3575 0.1146 0.5090 1.0
H H6 4 0.4308 0.1889 0.7749 1.0
H H7 4 0.4492 0.2022 0.1975 1.0
C C8 4 0.0839 0.7272 0.8968 1.0
C C9 4 0.0929 0.6941 0.5348 1.0
C C10 4 0.1115 0.2356 0.4537 1.0
C C11 4 0.1206 0.1571 0.5906 1.0
C C12 4 0.1897 0.6971 0.4600 1.0
C C13 4 0.2049 0.6147 0.6034 1.0
C C14 4 0.2200 0.1612 0.5164 1.0
C C15 4 0.3533 0.2302 0.7291 1.0
S S16 4 0.2589 0.0620 0.6715 1.0
O O17 4 0.1031 0.5283 0.2186 1.0
O O18 4 0.3837 0.5537 0.6008 1.0
O O19 4 0.4429 0.5269 0.1396 1.0
]
|
[0.199,0.318,0.286,0.468,0.3,0.215,0.3,0.273,0.321,0.38,0.777,0.61,0.561,0.461,0.294,0.253,0.199,0.211,0.342,0.488,1.0,0.735,0.379,0.359,0.306,0.262,0.254,0.243,0.197,0.171,0.167,0.162,0.158,0.156,0.152,0.148,0.146,0.146,0.141,0.139]
|
COD
|
2104175
|
C3H9NO
|
data_[H36C12N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.8530]
_cell_length_b [8.1230]
_cell_length_c [8.4280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H9C3NO]
_chemical_formula_sum '[H36 C12 N4 O4]'
_cell_volume [400.4585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0130 0.3320 0.7040 1.0
H H1 4 0.0621 0.4240 0.4199 1.0
H H2 4 0.0760 0.0586 0.9166 1.0
H H3 4 0.1997 0.4268 0.2630 1.0
H H4 4 0.2440 0.3266 0.0060 1.0
H H5 4 0.2990 0.0440 0.6340 1.0
H H6 4 0.3630 0.1430 0.3240 1.0
H H7 4 0.3759 0.3176 0.8471 1.0
H H8 4 0.4417 0.4290 0.5741 1.0
C C9 4 0.0046 0.0053 0.4985 1.0
C C10 4 0.1294 0.4954 0.3419 1.0
C C11 4 0.3140 0.3921 0.9246 1.0
N N12 4 0.4486 0.1001 0.2644 1.0
O O13 4 0.1729 0.1063 0.5776 1.0
]
|
[0.51,0.723,0.641,0.641,0.95,0.793,0.492,0.433,0.771,0.506,0.488,0.87,0.433,0.715,0.423,0.823,0.234,0.234,0.62,0.339,1.0,0.944,0.666,0.566,0.389,0.374,0.304,0.304,0.283,0.273,0.271,0.262,0.261,0.259,0.251,0.25,0.249,0.244,0.238,0.236]
|
COD
|
2229461
|
C8H8Br2O
|
data_[H16C16Br4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3604]
_cell_length_b [4.4310]
_cell_length_c [14.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H8C8Br2O]
_chemical_formula_sum '[H16 C16 Br4 O2]'
_cell_volume [456.9650]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0595 0.4165 0.2658 1.0
H H1 2 0.2110 0.2837 0.7522 1.0
H H2 2 0.2479 0.1971 0.8597 1.0
H H3 2 0.2978 0.5204 0.8237 1.0
H H4 2 0.3828 0.3605 0.5866 1.0
H H5 2 0.3849 0.6245 0.6610 1.0
H H6 2 0.4495 0.3223 0.0366 1.0
H H7 2 0.4558 0.0917 0.4089 1.0
C C8 2 0.1745 0.4886 0.2529 1.0
C C9 2 0.2560 0.4078 0.1700 1.0
C C10 2 0.2650 0.6753 0.3157 1.0
C C11 2 0.2920 0.3103 0.8071 1.0
C C12 2 0.4271 0.5139 0.1509 1.0
C C13 2 0.4400 0.7866 0.3005 1.0
C C14 2 0.4589 0.4836 0.6281 1.0
C C15 2 0.4789 0.2000 0.7846 1.0
Br Br16 2 0.1278 0.1578 0.0796 1.0
Br Br17 2 0.1389 0.7926 0.4255 1.0
O O18 2 0.4886 0.9449 0.9326 1.0
]
|
[0.503,0.271,0.198,0.268,0.699,0.19,0.294,0.299,0.319,0.308,0.308,0.428,0.48,0.503,0.478,0.48,0.487,0.478,0.233,0.308,1.0,0.754,0.725,0.72,0.7,0.664,0.603,0.581,0.554,0.535,0.52,0.504,0.484,0.471,0.465,0.427,0.421,0.415,0.399,0.396]
|
COD
|
2230957
|
C6H5N3O8
|
data_[H40C48N24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.1510]
_cell_length_b [13.5061]
_cell_length_c [19.8082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [H5C6N3O8]
_chemical_formula_sum '[H40 C48 N24 O64]'
_cell_volume [1913.1180]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.1069 0.1122 0.2378 1.0
H H1 16 0.1610 0.1590 0.9830 0.75
H H2 16 0.1980 0.0730 0.0290 0.75
C C3 16 0.0607 0.1671 0.3310 1.0
C C4 16 0.0634 0.1669 0.2615 1.0
C C5 8 0.0000 0.2500 0.2277 1.0
C C6 8 0.0000 0.2500 0.3718 1.0
N N7 16 0.1338 0.0779 0.3635 1.0
N N8 8 0.0000 0.2500 0.1543 1.0
O O9 16 0.0600 0.6772 0.8749 1.0
O O10 16 0.0827 0.0568 0.4205 1.0
O O11 16 0.2447 0.0267 0.3313 1.0
O O12 8 0.0000 0.2500 0.4351 1.0
O O13 8 0.2500 0.1162 0.0000 1.0
]
|
[0.314,0.356,0.294,0.571,0.276,0.434,0.253,0.97,0.528,0.253,0.504,0.4,0.294,0.176,0.695,0.328,0.97,0.339,0.648,0.329,1.0,0.517,0.502,0.33,0.321,0.3,0.243,0.169,0.152,0.142,0.131,0.129,0.124,0.122,0.122,0.122,0.118,0.117,0.111,0.108]
|
COD
|
2218687
|
DyLiO12P4
|
data_[Li4Dy4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2585]
_cell_length_b [7.0236]
_cell_length_c [9.5781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiDy(PO3)4]
_chemical_formula_sum '[Li4 Dy4 P16 O48]'
_cell_volume [884.2453]
_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 0.2080 0.7500 1.0
Dy Dy1 4 0.0000 0.2971 0.2500 1.0
P P2 8 0.1378 0.0523 0.6604 1.0
P P3 8 0.1467 0.3487 0.0972 1.0
O O4 8 0.0647 0.0025 0.7021 1.0
O O5 8 0.0713 0.4148 0.9156 1.0
O O6 8 0.1130 0.2158 0.5438 1.0
O O7 8 0.1274 0.3841 0.2275 1.0
O O8 8 0.1579 0.1222 0.0813 1.0
O O9 8 0.2445 0.0780 0.8425 1.0
]
|
[0.255,0.351,0.533,0.489,0.374,0.741,0.962,0.434,0.301,0.987,0.484,0.558,0.783,0.458,0.496,0.483,0.505,0.6,0.952,0.787,1.0,0.974,0.713,0.541,0.475,0.465,0.449,0.446,0.425,0.424,0.363,0.35,0.335,0.33,0.322,0.307,0.304,0.299,0.297,0.286]
|
COD
|
2237539
|
MgO13Te6
|
data_[Mg6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1676]
_cell_length_b [10.1676]
_cell_length_c [18.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgTe6O13]
_chemical_formula_sum '[Mg6 Te36 O78]'
_cell_volume [1698.3890]
_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 6 0.0000 0.0000 0.2561 1.0
Te Te1 18 0.0614 0.8296 0.4092 1.0
Te Te2 18 0.0824 0.8448 0.9048 1.0
O O3 18 0.0010 0.7492 0.0518 1.0
O O4 18 0.0513 0.8588 0.3136 1.0
O O5 18 0.0546 0.8712 0.5685 1.0
O O6 18 0.0901 0.2031 0.8075 1.0
O O7 6 0.0000 0.0000 0.0863 1.0
]
|
[0.786,0.284,0.687,0.708,0.992,0.583,0.598,0.793,0.996,0.811,0.903,0.913,0.374,0.671,0.468,0.969,0.756,0.747,0.923,0.544,1.0,0.889,0.747,0.644,0.509,0.371,0.192,0.172,0.165,0.164,0.16,0.154,0.148,0.147,0.138,0.124,0.121,0.111,0.093,0.091]
|
COD
|
2201773
|
B3O6Tb
|
data_[Tb4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [9.6856]
_cell_length_b [8.0225]
_cell_length_c [6.2147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb(BO2)3]
_chemical_formula_sum '[Tb4 B12 O24]'
_cell_volume [388.7397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2053 0.7500 1.0
B B1 8 0.2267 0.4370 0.5900 1.0
B B2 4 0.0000 0.2244 0.2500 1.0
O O3 8 0.1002 0.3171 0.4962 1.0
O O4 8 0.1040 0.1136 0.2051 1.0
O O5 8 0.2056 0.4079 0.0095 1.0
]
|
[0.399,0.555,0.517,0.925,0.842,0.682,0.355,0.423,0.355,0.407,0.829,0.682,0.913,0.673,0.753,0.925,0.93,0.201,0.549,0.569,1.0,0.995,0.917,0.778,0.705,0.7,0.684,0.65,0.617,0.596,0.589,0.588,0.557,0.548,0.544,0.541,0.524,0.524,0.511,0.492]
|
COD
|
2209026
|
C17H14O3
|
data_[H56C68O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [29.8750]
_cell_length_b [6.0270]
_cell_length_c [7.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H14C17O3]
_chemical_formula_sum '[H56 C68 O12]'
_cell_volume [1306.4909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0754 0.3909 0.3723 1.0
H H1 8 0.0864 0.0952 0.6219 1.0
H H2 8 0.1447 0.4704 0.9528 1.0
H H3 8 0.2030 0.3270 0.2017 1.0
H H4 8 0.2115 0.2984 0.9898 1.0
H H5 8 0.2337 0.1342 0.1304 1.0
H H6 4 0.0000 0.0826 0.6656 1.0
H H7 4 0.0000 0.1264 0.4525 1.0
C C8 8 0.0399 0.3413 0.9513 1.0
C C9 8 0.0420 0.1272 0.0262 1.0
C C10 8 0.0778 0.4680 0.9232 1.0
C C11 8 0.0840 0.0465 0.0721 1.0
C C12 8 0.1192 0.3845 0.9708 1.0
C C13 8 0.1231 0.1729 0.0456 1.0
C C14 8 0.1673 0.0715 0.0911 1.0
C C15 8 0.2075 0.2214 0.1045 1.0
C C16 4 0.0000 0.0111 0.5458 1.0
O O17 8 0.1711 0.1266 0.6160 1.0
O O18 4 0.0000 0.4390 0.8975 1.0
]
|
[0.235,0.531,0.437,0.338,0.699,0.919,0.743,0.272,0.458,0.316,0.28,0.434,0.65,0.512,0.673,0.558,0.452,0.215,0.303,0.473,1.0,0.387,0.277,0.224,0.196,0.173,0.165,0.162,0.125,0.119,0.076,0.074,0.073,0.057,0.056,0.051,0.05,0.046,0.043,0.037]
|
COD
|
2227044
|
C2H5BF4N2
|
data_[B8H40C16N16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7900]
_cell_length_b [10.2040]
_cell_length_c [11.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BH5C2(NF2)2]
_chemical_formula_sum '[B8 H40 C16 N16 F32]'
_cell_volume [1104.5629]
_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
[
B B0 8 0.2406 0.0547 0.3894 1.0
H H1 8 0.0034 0.1428 0.8914 1.0
H H2 8 0.0520 0.6390 0.0740 1.0
H H3 8 0.1315 0.6323 0.6844 1.0
H H4 8 0.1650 0.7220 0.0350 1.0
H H5 8 0.1700 0.6480 0.1450 1.0
C C6 8 0.0171 0.2292 0.7294 1.0
C C7 8 0.0575 0.6906 0.6620 1.0
N N8 8 0.0759 0.2443 0.1446 1.0
N N9 8 0.1138 0.6956 0.0968 1.0
F F10 8 0.1060 0.0136 0.3957 1.0
F F11 8 0.1869 0.5002 0.4827 1.0
F F12 8 0.2044 0.5169 0.2796 1.0
F F13 8 0.2447 0.1910 0.3973 1.0
]
|
[0.391,0.354,0.28,0.405,0.411,0.282,0.598,0.205,0.36,0.332,0.739,0.201,0.461,0.562,0.479,0.45,0.533,0.294,0.476,0.43,1.0,0.541,0.525,0.409,0.318,0.29,0.241,0.235,0.212,0.197,0.197,0.154,0.152,0.148,0.145,0.142,0.134,0.127,0.123,0.105]
|
COD
|
2012671
|
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 [P2_1/c]
_cell_length_a [7.2186]
_cell_length_b [5.3462]
_cell_length_c [6.2521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP2(HO)4]
_chemical_formula_sum '[Cu2 P4 H8 O8]'
_cell_volume [238.4185]
_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 0.0000 0.0000 1.0
P P1 4 0.2636 0.0472 0.6591 1.0
H H2 4 0.3080 0.5660 0.9990 1.0
H H3 4 0.4040 0.0170 0.7720 1.0
O O4 4 0.1080 0.6010 0.2392 1.0
O O5 4 0.2302 0.1773 0.1104 1.0
]
|
[0.293,0.334,0.642,0.184,0.321,0.439,0.475,0.782,0.695,0.602,0.662,0.566,0.695,0.807,0.439,0.469,0.955,0.513,0.499,0.765,1.0,0.997,0.675,0.636,0.591,0.484,0.449,0.44,0.431,0.357,0.344,0.332,0.322,0.302,0.29,0.284,0.28,0.276,0.271,0.265]
|
COD
|
1552076
|
N2Re
|
data_[Re4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6254]
_cell_length_b [6.4070]
_cell_length_c [4.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReN2]
_chemical_formula_sum '[Re4 N8]'
_cell_volume [106.9493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.3549 0.1596 0.6996 1.0
N N1 4 0.1940 0.0380 0.0311 1.0
N N2 4 0.2590 0.6381 0.0240 1.0
]
|
[0.923,0.728,0.791,0.792,0.562,0.932,0.963,0.69,0.988,0.908,0.923,0.455,0.753,0.963,0.914,0.979,0.644,0.582,0.691,0.901,1.0,0.483,0.336,0.325,0.309,0.28,0.242,0.145,0.138,0.125,0.112,0.111,0.11,0.091,0.067,0.064,0.063,0.063,0.054,0.051]
|
COD
|
2201189
|
C16H16S2
|
data_[H32C32S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2034]
_cell_length_b [8.5978]
_cell_length_c [15.9048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8S]
_chemical_formula_sum '[H32 C32 S4]'
_cell_volume [711.5443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0412 0.6391 0.1933 1.0
H H1 4 0.1680 0.6680 0.3329 1.0
H H2 4 0.2360 0.1592 0.6107 1.0
H H3 4 0.2974 0.0455 0.5336 1.0
H H4 4 0.3181 0.5129 0.8404 1.0
H H5 4 0.4280 0.6035 0.5928 1.0
H H6 4 0.4429 0.2088 0.5414 1.0
H H7 4 0.4507 0.1363 0.7666 1.0
C C8 4 0.0218 0.6063 0.3197 1.0
C C9 4 0.0359 0.0579 0.0262 1.0
C C10 4 0.0532 0.0892 0.2634 1.0
C C11 4 0.1150 0.0339 0.1155 1.0
C C12 4 0.2667 0.5010 0.7834 1.0
C C13 4 0.2801 0.1544 0.5509 1.0
C C14 4 0.3309 0.5553 0.6361 1.0
C C15 4 0.4045 0.5738 0.7198 1.0
S S16 4 0.0289 0.2460 0.4898 1.0
]
|
[0.189,0.226,0.313,0.305,0.23,0.261,0.248,0.46,0.586,0.423,0.63,0.383,0.545,0.524,0.485,0.65,0.645,0.523,0.804,0.392,1.0,0.928,0.771,0.683,0.68,0.583,0.464,0.454,0.437,0.43,0.368,0.346,0.316,0.296,0.274,0.216,0.214,0.204,0.2,0.194]
|
COD
|
2103638
|
C6H9N3O2S
|
data_[H36C24S4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.2310]
_cell_length_b [6.7780]
_cell_length_c [8.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H9C6SN3O2]
_chemical_formula_sum '[H36 C24 S4 N12 O8]'
_cell_volume [890.5113]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1022 0.1837 0.3048 0.5
H H1 8 0.1168 0.1165 0.2170 0.5
H H2 8 0.1312 0.1828 0.1304 0.5
H H3 8 0.1370 0.6280 0.4890 1.0
H H4 8 0.2470 0.6340 0.1720 1.0
H H5 4 0.0730 0.7500 0.3760 1.0
H H6 4 0.1681 0.2500 0.6260 1.0
C C7 4 0.0165 0.7500 0.0007 1.0
C C8 4 0.0624 0.7500 0.7391 1.0
C C9 4 0.0966 0.2500 0.2069 1.0
C C10 4 0.1063 0.7500 0.4720 1.0
C C11 4 0.1592 0.7500 0.9282 1.0
C C12 4 0.2304 0.2500 0.6214 1.0
S S13 4 0.0610 0.2500 0.8691 1.0
N N14 4 0.0038 0.2500 0.1587 1.0
N N15 4 0.1023 0.7500 0.0394 1.0
N N16 4 0.1457 0.7500 0.7733 1.0
O O17 4 0.0342 0.7500 0.5876 1.0
O O18 4 0.2452 0.7500 0.9603 1.0
]
|
[0.229,0.465,0.292,0.464,0.373,0.159,0.131,0.314,0.411,0.299,0.279,0.648,0.478,0.225,0.959,0.955,0.72,0.811,0.379,0.341,1.0,0.19,0.126,0.104,0.078,0.066,0.048,0.046,0.045,0.044,0.038,0.035,0.034,0.034,0.031,0.03,0.03,0.03,0.027,0.027]
|
COD
|
2017094
|
C4H14F6N8S2Si
|
data_[Si1H14C4S2N8F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5370]
_cell_length_b [7.3900]
_cell_length_c [7.8840]
_cell_angle_alpha [83.6500]
_cell_angle_beta [83.4400]
_cell_angle_gamma [66.1500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH14C4S2(N4F3)2]
_chemical_formula_sum '[Si1 H14 C4 S2 N8 F6]'
_cell_volume [345.1894]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0940 0.6170 0.8100 1.0
H H2 2 0.1510 0.5470 0.6370 1.0
H H3 2 0.2040 0.9980 0.4510 1.0
H H4 2 0.2720 0.9260 0.6230 1.0
H H5 2 0.2830 0.4630 0.0410 1.0
H H6 2 0.4090 0.8470 0.2300 1.0
H H7 2 0.4820 0.2660 0.0200 1.0
C C8 2 0.3341 0.3830 0.8150 1.0
C C9 2 0.4908 0.7670 0.4613 1.0
S S10 2 0.3198 0.3817 0.4038 1.0
N N11 2 0.1657 0.5345 0.7518 1.0
N N12 2 0.2992 0.9082 0.5168 1.0
N N13 2 0.3653 0.3609 0.9798 1.0
N N14 2 0.4853 0.2395 0.7152 1.0
F F15 2 0.0881 0.7588 0.0670 1.0
F F16 2 0.1038 0.0445 0.1730 1.0
F F17 2 0.2493 0.9543 0.8865 1.0
]
|
[0.346,0.274,0.619,0.473,0.399,0.443,0.592,0.2,0.643,0.432,0.305,0.699,0.226,0.879,0.376,0.55,0.612,0.578,0.725,0.465,1.0,0.918,0.46,0.41,0.407,0.405,0.4,0.363,0.344,0.336,0.327,0.31,0.302,0.296,0.285,0.272,0.27,0.257,0.254,0.242]
|
COD
|
4320491
|
NNi3
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6290]
_cell_length_b [4.6290]
_cell_length_c [4.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [80.0288]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.3282 0.0000 1.0
N N1 2 0.0000 0.0000 0.2500 0.0294
N N2 2 0.3333 0.6667 0.2500 0.9706
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2108368
|
C16H9N3
|
data_[H36C64N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [4.0741]
_cell_length_b [16.4160]
_cell_length_c [17.2300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H9C16N3]
_chemical_formula_sum '[H36 C64 N12]'
_cell_volume [1152.3497]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0008 0.6478 0.6216 1.0
H H1 8 0.0574 0.6808 0.2591 1.0
H H2 8 0.1033 0.5100 0.1422 0.5
H H3 8 0.2299 0.0598 0.2483 1.0
H H4 8 0.2347 0.0378 0.5212 1.0
C C5 8 0.0032 0.1526 0.1963 1.0
C C6 8 0.0277 0.1391 0.0555 1.0
C C7 8 0.0757 0.6804 0.3767 1.0
C C8 8 0.0919 0.6852 0.5116 1.0
C C9 8 0.1010 0.6889 0.5930 1.0
C C10 8 0.1778 0.0805 0.1996 1.0
C C11 8 0.2006 0.0670 0.0649 1.0
C C12 4 0.2500 0.7500 0.4796 1.0
C C13 8 0.2222 0.0380 0.6366 0.5
N N14 8 0.2222 0.0380 0.6366 0.5
N N15 4 0.2500 0.7500 0.1305 1.0
N N16 4 0.2500 0.7500 0.4002 1.0
]
|
[0.303,0.308,0.213,0.268,0.12,0.129,0.625,0.114,0.256,0.555,0.277,0.166,0.294,0.529,0.229,0.6,0.334,0.275,0.351,0.534,1.0,0.429,0.332,0.293,0.28,0.203,0.186,0.168,0.167,0.15,0.138,0.136,0.124,0.116,0.113,0.082,0.081,0.077,0.076,0.073]
|
COD
|
2205776
|
C6H16O14
|
data_[H16C6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1829]
_cell_length_b [7.0603]
_cell_length_c [7.3023]
_cell_angle_alpha [100.6857]
_cell_angle_beta [99.8470]
_cell_angle_gamma [115.8716]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C3O7]
_chemical_formula_sum '[H16 C6 O14]'
_cell_volume [270.1618]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1726 0.2124 0.8599 1.0
H H1 2 0.1775 0.2980 0.5673 1.0
H H2 2 0.1859 0.7043 0.1450 1.0
H H3 2 0.2113 0.9125 0.7337 1.0
H H4 2 0.2211 0.2469 0.0599 1.0
H H5 2 0.3613 0.4998 0.3237 1.0
H H6 2 0.4098 0.7106 0.9268 1.0
H H7 2 0.4196 0.0804 0.3742 1.0
C C8 2 0.1274 0.5886 0.3502 1.0
C C9 2 0.1627 0.5430 0.6963 1.0
C C10 2 0.2514 0.7047 0.5717 1.0
O O11 2 0.1899 0.8728 0.6161 1.0
O O12 2 0.1935 0.7556 0.2578 1.0
O O13 2 0.2079 0.4402 0.2836 1.0
O O14 2 0.2419 0.1603 0.9545 1.0
O O15 2 0.2581 0.6646 0.8919 1.0
O O16 2 0.2611 0.3958 0.6702 1.0
O O17 2 0.4887 0.2131 0.3874 1.0
]
|
[0.62,0.503,0.436,0.44,0.783,0.622,0.916,0.286,0.99,0.381,0.185,0.418,0.689,0.359,0.162,0.932,0.709,0.785,0.265,0.951,1.0,0.906,0.452,0.421,0.397,0.393,0.38,0.341,0.331,0.319,0.312,0.301,0.269,0.25,0.246,0.241,0.227,0.224,0.222,0.219]
|
COD
|
2200990
|
C4H8I4Sn
|
data_[Sn2H16C8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [9.4019]
_cell_length_b [9.4019]
_cell_length_c [7.4051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [SnH8(CI)4]
_chemical_formula_sum '[Sn2 H16 C8 I8]'
_cell_volume [654.5792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0385 0.8098 0.2502 1.0
H H2 8 0.1429 0.7745 0.4092 1.0
C C3 8 0.1061 0.8508 0.3344 1.0
I I4 8 0.0560 0.2773 0.8135 1.0
]
|
[0.235,0.403,0.403,0.21,0.27,0.27,0.425,0.452,0.341,0.598,0.334,0.52,0.599,0.46,0.46,0.599,0.27,0.27,0.556,0.556,1.0,0.823,0.787,0.595,0.554,0.537,0.516,0.462,0.428,0.413,0.406,0.388,0.342,0.339,0.336,0.333,0.317,0.315,0.314,0.312]
|
COD
|
2213730
|
C10H6N12Ni
|
data_[Ni4H24C40N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2054]
_cell_length_b [9.1736]
_cell_length_c [17.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH6(C5N6)2]
_chemical_formula_sum '[Ni4 H24 C40 N48]'
_cell_volume [1343.3230]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.1000 0.1775 0.6963 1.0
H H2 8 0.1993 0.6105 0.3565 1.0
H H3 8 0.2334 0.5320 0.2338 1.0
C C4 8 0.0291 0.6628 0.6406 1.0
C C5 8 0.0857 0.1437 0.7450 1.0
C C6 8 0.1385 0.7323 0.5862 1.0
C C7 8 0.1446 0.5280 0.3397 1.0
C C8 8 0.1666 0.0188 0.7669 1.0
N N9 8 0.0129 0.7182 0.7087 1.0
N N10 8 0.0456 0.0438 0.8866 1.0
N N11 8 0.1491 0.6768 0.5171 1.0
N N12 8 0.1886 0.1428 0.0282 1.0
N N13 8 0.2388 0.6549 0.0952 1.0
N N14 8 0.2419 0.2430 0.9810 1.0
]
|
[0.343,0.17,0.449,0.523,0.221,0.11,0.672,0.715,0.436,0.324,0.425,0.497,0.49,0.569,0.568,0.562,0.552,0.536,0.776,0.252,1.0,0.787,0.763,0.581,0.558,0.423,0.337,0.317,0.316,0.304,0.292,0.291,0.26,0.257,0.248,0.243,0.231,0.218,0.203,0.199]
|
COD
|
2312437
|
B2KO6SrY
|
data_[K2Sr2Y2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5940]
_cell_length_b [5.3718]
_cell_length_c [8.5241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KSrY(BO3)2]
_chemical_formula_sum '[K2 Sr2 Y2 B4 O12]'
_cell_volume [291.1107]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3325 0.2500 0.4694 1.0
Sr Sr1 2 0.1774 0.2500 0.0429 1.0
Y Y2 2 0.2407 0.7500 0.7461 1.0
B B3 2 0.0780 0.7500 0.3283 1.0
B B4 2 0.4240 0.7500 0.1516 1.0
O O5 4 0.0102 0.5293 0.2472 1.0
O O6 4 0.4996 0.0284 0.7811 1.0
O O7 2 0.2082 0.7500 0.4819 1.0
O O8 2 0.2497 0.7500 0.0143 1.0
]
|
[0.409,0.434,0.49,0.489,0.644,0.312,0.371,0.825,0.58,0.779,0.582,0.687,0.825,0.628,0.817,0.626,0.654,0.688,0.818,0.688,1.0,0.969,0.791,0.754,0.676,0.674,0.645,0.642,0.59,0.579,0.577,0.571,0.465,0.39,0.39,0.384,0.383,0.374,0.369,0.361]
|
COD
|
2221677
|
C4H8N3O4P
|
data_[P1H8C4N3O4]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5625]
_cell_length_b [6.4739]
_cell_length_c [6.5933]
_cell_angle_alpha [92.9340]
_cell_angle_beta [91.2360]
_cell_angle_gamma [98.6270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PH8C4N3O4]
_chemical_formula_sum '[P1 H8 C4 N3 O4]'
_cell_volume [192.2072]
_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
[
P P0 1 0.9383 0.0019 0.0887 1.0
H H1 1 0.2420 0.7833 0.7642 1.0
H H2 1 0.3538 0.0628 0.2004 1.0
H H3 1 0.3901 0.7593 0.4457 1.0
H H4 1 0.6371 0.3301 0.9118 1.0
H H5 1 0.6711 0.5094 0.3507 1.0
H H6 1 0.8280 0.8143 0.1370 1.0
H H7 1 0.9180 0.2312 0.4701 1.0
H H8 1 0.9227 0.1652 0.6793 1.0
C C9 1 0.4021 0.5545 0.8791 1.0
C C10 1 0.4412 0.6684 0.5406 1.0
C C11 1 0.6099 0.5224 0.4837 1.0
C C12 1 0.6911 0.3898 0.6323 1.0
N N13 1 0.3442 0.6856 0.7331 1.0
N N14 1 0.5864 0.4107 0.8218 1.0
N N15 1 0.8625 0.2462 0.5932 1.0
O O16 1 0.0527 0.9956 0.8775 1.0
O O17 1 0.1928 0.0549 0.2547 1.0
O O18 1 0.3049 0.5610 0.0498 1.0
O O19 1 0.7143 0.1487 0.1256 1.0
]
|
[0.287,0.287,0.332,0.332,0.62,0.62,0.338,0.338,0.209,0.391,0.209,0.391,0.31,0.31,0.533,0.533,0.569,0.569,0.221,0.221,1.0,0.976,0.537,0.528,0.406,0.405,0.389,0.388,0.352,0.338,0.336,0.324,0.279,0.275,0.239,0.23,0.23,0.227,0.218,0.218]
|
COD
|
2013664
|
C2H6N2O
|
data_[H24C8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0422]
_cell_length_b [8.0160]
_cell_length_c [9.2840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C2N2O]
_chemical_formula_sum '[H24 C8 N8 O4]'
_cell_volume [375.2433]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0200 0.8500 0.2280 1.0
H H1 4 0.0720 0.2520 0.5800 1.0
H H2 4 0.1263 0.0672 0.9236 1.0
H H3 4 0.1812 0.7814 0.4648 1.0
H H4 4 0.2077 0.9383 0.5704 1.0
H H5 4 0.2260 0.4740 0.2830 1.0
C C6 4 0.0175 0.4868 0.1071 1.0
C C7 4 0.2054 0.9026 0.4695 1.0
N N8 4 0.0881 0.4263 0.2368 1.0
N N9 4 0.1277 0.6134 0.0446 1.0
O O10 4 0.1742 0.3163 0.6388 1.0
]
|
[0.334,0.246,0.255,0.515,0.597,0.222,0.407,0.29,0.583,0.383,0.398,0.973,0.246,0.538,0.621,0.927,0.47,0.653,0.849,0.315,1.0,0.915,0.386,0.368,0.36,0.302,0.301,0.294,0.273,0.266,0.255,0.239,0.22,0.201,0.194,0.192,0.188,0.176,0.164,0.154]
|
COD
|
2013803
|
C14H7N3O6
|
data_[H14C28N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0936]
_cell_length_b [12.6297]
_cell_length_c [10.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H7C14(NO2)3]
_chemical_formula_sum '[H14 C28 N6 O12]'
_cell_volume [653.8443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1115 0.4940 0.6256 1.0
H H1 4 0.2228 0.1102 0.3949 1.0
H H2 4 0.3681 0.0500 0.8222 1.0
H H3 2 0.5000 0.2150 0.7500 1.0
C C4 4 0.2692 0.4568 0.6757 1.0
C C5 4 0.2769 0.3475 0.6772 1.0
C C6 4 0.3343 0.1099 0.3369 1.0
C C7 4 0.3579 0.3144 0.3189 1.0
C C8 4 0.4190 0.2028 0.2923 1.0
C C9 4 0.4204 0.0156 0.2928 1.0
C C10 2 0.5000 0.2902 0.7500 1.0
C C11 2 0.5000 0.4893 0.2500 1.0
N N12 4 0.0349 0.2887 0.5988 1.0
N N13 2 0.5000 0.3763 0.2500 1.0
O O14 4 0.0483 0.1914 0.5964 1.0
O O15 4 0.1696 0.3400 0.9579 1.0
O O16 4 0.2178 0.3495 0.3837 1.0
]
|
[0.308,0.284,0.256,0.601,0.156,0.308,0.212,0.292,0.867,0.194,0.335,0.399,0.254,0.515,0.533,0.453,0.635,0.484,0.261,0.566,1.0,0.702,0.439,0.361,0.325,0.323,0.322,0.245,0.223,0.204,0.199,0.17,0.153,0.147,0.146,0.138,0.135,0.115,0.114,0.11]
|
COD
|
2017057
|
NiO10Te2V2
|
data_[V2Ni1Te2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7961]
_cell_length_b [6.3747]
_cell_length_c [6.5643]
_cell_angle_alpha [84.6510]
_cell_angle_beta [69.4900]
_cell_angle_gamma [72.0110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Ni(TeO5)2]
_chemical_formula_sum '[V2 Ni1 Te2 O10]'
_cell_volume [178.7589]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3566 0.3903 0.3693 1.0
Ni Ni1 1 0.0000 0.5000 0.0000 1.0
Te Te2 2 0.2802 0.9095 0.2244 1.0
O O3 2 0.0397 0.5282 0.2934 1.0
O O4 2 0.2849 0.1152 0.4111 1.0
O O5 2 0.2979 0.1731 0.9617 1.0
O O6 2 0.3464 0.6506 0.8596 1.0
O O7 2 0.3976 0.6785 0.4266 1.0
]
|
[0.324,0.647,0.368,0.32,0.336,0.522,0.622,0.621,0.34,0.36,0.726,0.841,0.447,0.622,0.545,0.724,0.994,0.558,0.671,0.523,1.0,0.692,0.635,0.631,0.58,0.554,0.549,0.498,0.481,0.462,0.455,0.439,0.423,0.405,0.388,0.388,0.371,0.358,0.357,0.353]
|
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