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
|
2234342
|
C5H5N5O3S
|
data_[H20C20S4N20O12]
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 [10.6415]
_cell_length_b [7.3370]
_cell_length_c [12.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5SN5O3]
_chemical_formula_sum '[H20 C20 S4 N20 O12]'
_cell_volume [831.5547]
_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 0.1410 0.6390 0.9850 1.0
H H1 4 0.2000 0.6130 0.2600 1.0
H H2 4 0.2690 0.1750 0.2150 1.0
H H3 4 0.2760 0.6940 0.8110 1.0
H H4 4 0.4700 0.5190 0.5880 1.0
C C5 4 0.1517 0.7142 0.3666 1.0
C C6 4 0.2437 0.1601 0.6019 1.0
C C7 4 0.2860 0.1455 0.5126 1.0
C C8 4 0.3744 0.2088 0.0057 1.0
C C9 4 0.3752 0.0473 0.1718 1.0
S S10 4 0.0474 0.5507 0.3688 1.0
N N11 4 0.1799 0.6328 0.9407 1.0
N N12 4 0.2176 0.7117 0.3060 1.0
N N13 4 0.2583 0.0049 0.4400 1.0
N N14 4 0.2906 0.1858 0.1728 1.0
N N15 4 0.4174 0.0686 0.0892 1.0
O O16 4 0.1703 0.0430 0.6137 1.0
O O17 4 0.4095 0.5867 0.7369 1.0
O O18 4 0.4113 0.2077 0.9311 1.0
]
|
[0.424,0.31,0.5,0.233,0.359,0.269,0.432,0.42,0.586,0.35,0.322,0.5,0.907,0.638,0.826,0.328,0.634,0.393,0.334,0.629,1.0,0.448,0.417,0.407,0.381,0.378,0.297,0.284,0.264,0.254,0.244,0.226,0.219,0.177,0.166,0.157,0.144,0.136,0.128,0.128]
|
COD
|
2016452
|
C14H14O2
|
data_[H28C28O4]
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/c]
_cell_length_a [9.7480]
_cell_length_b [8.8900]
_cell_length_c [7.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7O]
_chemical_formula_sum '[H28 C28 O4]'
_cell_volume [604.7014]
_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 0.0505 0.7422 0.0589 1.0
H H1 4 0.1020 0.0989 0.6945 1.0
H H2 4 0.1822 0.1137 0.5452 1.0
H H3 4 0.3165 0.5543 0.3007 1.0
H H4 4 0.3411 0.0801 0.9505 1.0
H H5 4 0.4174 0.0868 0.7976 1.0
H H6 4 0.4739 0.6709 0.0195 1.0
C C7 4 0.0297 0.6537 0.5350 1.0
C C8 4 0.1050 0.1087 0.1079 1.0
C C9 4 0.1351 0.5464 0.6444 1.0
C C10 4 0.1929 0.1342 0.6785 1.0
C C11 4 0.2730 0.5960 0.7948 1.0
C C12 4 0.3290 0.0547 0.8193 1.0
C C13 4 0.3849 0.6377 0.9200 1.0
O O14 4 0.2149 0.2058 0.2199 1.0
]
|
[0.345,0.451,0.365,0.465,0.219,0.305,0.445,0.923,0.534,0.527,0.539,0.485,0.246,0.611,0.559,0.647,0.238,0.483,0.325,0.785,1.0,0.97,0.955,0.734,0.603,0.591,0.529,0.528,0.512,0.503,0.451,0.43,0.426,0.424,0.415,0.402,0.399,0.383,0.38,0.369]
|
COD
|
2008748
|
C12H32Cl4O4Th
|
data_[Th4H128C48Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
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 [I4_1/a]
_cell_length_a [10.4470]
_cell_length_b [10.4470]
_cell_length_c [20.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ThH32C12(ClO)4]
_chemical_formula_sum '[Th4 H128 C48 Cl16 O16]'
_cell_volume [2225.9064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1.0
H H1 16 0.0066 0.2912 0.4714 1.0
H H2 16 0.0573 0.2890 0.9065 1.0
H H3 16 0.0697 0.4084 0.6384 1.0
H H4 16 0.0854 0.3231 0.7946 1.0
H H5 16 0.1010 0.1050 0.1250 1.0
H H6 16 0.1256 0.1828 0.8124 1.0
H H7 16 0.1473 0.3445 0.5814 1.0
H H8 16 0.1838 0.1839 0.4045 1.0
C C9 16 0.0070 0.2443 0.3741 1.0
C C10 16 0.0550 0.2413 0.8093 1.0
C C11 16 0.1198 0.1529 0.3746 1.0
Cl Cl12 16 0.0732 0.2656 0.2077 1.0
O O13 16 0.0482 0.3701 0.3508 1.0
]
|
[0.422,0.804,0.439,0.489,0.859,0.43,0.889,0.466,0.727,0.669,0.899,0.897,0.98,0.641,0.857,0.555,0.665,0.212,0.87,0.842,1.0,0.849,0.841,0.68,0.659,0.618,0.606,0.601,0.588,0.56,0.547,0.53,0.516,0.492,0.491,0.481,0.458,0.456,0.441,0.441]
|
COD
|
2100520
|
C6D7NO
|
data_[H56C48N8O8]
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 [I4_1/amd]
_cell_length_a [7.9411]
_cell_length_b [7.9411]
_cell_length_c [19.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [H7C6NO]
_chemical_formula_sum '[H56 C48 N8 O8]'
_cell_volume [1236.0096]
_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 32 0.0548 0.0949 0.0755 0.5
H H1 16 0.0000 0.1095 0.9245 0.5
H H2 16 0.0000 0.2290 0.4319 1.0
H H3 16 0.0000 0.2406 0.5584 1.0
C C4 16 0.0000 0.1475 0.7219 1.0
C C5 16 0.0000 0.1479 0.7934 1.0
C C6 8 0.0000 0.0000 0.0937 1.0
C C7 8 0.0000 0.0000 0.1692 1.0
N N8 8 0.0000 0.0000 0.3116 1.0
O O9 8 0.0000 0.0000 0.3803 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
|
2200084
|
Ca2N
|
data_[Ca6N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6271]
_cell_length_b [3.6271]
_cell_length_c [18.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2N]
_chemical_formula_sum '[Ca6 N3]'
_cell_volume [216.1538]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.2663 1.0
N N1 3 0.0000 0.0000 0.0000 1.0
]
|
[0.895,0.901,0.413,0.879,0.476,0.85,0.583,0.655,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.738,0.624,0.462,0.306,0.088,0.005,0.004,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2221335
|
C16H12Br2CuN2O4
|
data_[Cu4H48C64Br8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [C2/c]
_cell_length_a [10.3898]
_cell_length_b [17.9740]
_cell_length_c [10.1820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH12C16Br2(NO2)2]
_chemical_formula_sum '[Cu4 H48 C64 Br8 N8 O16]'
_cell_volume [1706.9413]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0595 0.2500 1.0
H H1 8 0.0354 0.3910 0.3746 1.0
H H2 8 0.0675 0.4483 0.9295 1.0
H H3 8 0.1074 0.0960 0.5866 1.0
H H4 8 0.1242 0.3170 0.6162 1.0
H H5 8 0.1530 0.2031 0.7238 1.0
H H6 8 0.1604 0.4685 0.8478 1.0
C C7 8 0.0229 0.3460 0.3253 1.0
C C8 8 0.0261 0.2126 0.3290 1.0
C C9 8 0.0505 0.2786 0.4043 1.0
C C10 8 0.0941 0.1419 0.5403 1.0
C C11 8 0.1031 0.2740 0.5597 1.0
C C12 8 0.1215 0.2065 0.6232 1.0
C C13 8 0.1633 0.4459 0.9357 1.0
C C14 8 0.2345 0.0101 0.9315 1.0
Br Br15 8 0.2201 0.3432 0.9449 1.0
N N16 8 0.0486 0.1441 0.3940 1.0
O O17 8 0.1023 0.0134 0.9008 1.0
O O18 8 0.2140 0.4704 0.6339 1.0
]
|
[0.3,0.251,0.617,0.504,0.754,0.514,0.684,0.66,0.89,0.965,0.935,0.854,0.408,0.957,0.277,0.438,0.606,0.238,0.777,0.807,1.0,0.852,0.38,0.373,0.323,0.311,0.242,0.232,0.231,0.229,0.229,0.228,0.223,0.206,0.205,0.2,0.197,0.197,0.179,0.174]
|
COD
|
2214502
|
C6H16N4O8V2
|
data_[V4H32C12N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
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 [6.7453]
_cell_length_b [5.5087]
_cell_length_c [18.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH8C3(NO2)2]
_chemical_formula_sum '[V4 H32 C12 N8 O16]'
_cell_volume [664.9404]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4583 0.7082 0.7990 1.0
H H1 4 0.0627 0.5492 0.3729 1.0
H H2 4 0.0883 0.5878 0.1413 1.0
H H3 4 0.0953 0.1743 0.3242 1.0
H H4 4 0.1045 0.1578 0.4793 1.0
H H5 4 0.1074 0.5308 0.5951 1.0
H H6 4 0.1266 0.5172 0.6757 1.0
H H7 4 0.1978 0.5454 0.9365 1.0
H H8 4 0.4601 0.2008 0.4315 1.0
C C9 4 0.0275 0.1957 0.3660 1.0
C C10 4 0.1709 0.1274 0.4375 1.0
C C11 4 0.3902 0.0441 0.9912 1.0
N N12 4 0.0430 0.5505 0.6329 1.0
N N13 4 0.3624 0.2438 0.9507 1.0
O O14 4 0.2359 0.7121 0.3132 1.0
O O15 4 0.2566 0.5697 0.5138 1.0
O O16 4 0.4067 0.1053 0.6241 1.0
O O17 4 0.4123 0.0313 0.2301 1.0
]
|
[0.287,0.187,0.301,0.657,0.33,0.244,0.591,0.361,0.244,0.349,0.766,0.426,0.579,0.411,0.384,0.378,0.499,0.729,0.988,0.925,1.0,0.587,0.58,0.537,0.528,0.506,0.502,0.463,0.43,0.423,0.421,0.406,0.395,0.345,0.305,0.287,0.268,0.264,0.256,0.255]
|
COD
|
1560953
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7590]
_cell_length_b [8.9870]
_cell_length_c [13.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1025.4777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2772 0.6904 0.9987 1.0
P P1 4 0.0069 0.5026 0.1745 1.0
P P2 4 0.2255 0.0518 0.1634 1.0
P P3 4 0.2457 0.0478 0.8354 1.0
P P4 4 0.3134 0.2461 0.5003 1.0
P P5 4 0.4915 0.0061 0.2950 1.0
O O6 4 0.0778 0.6227 0.1150 1.0
O O7 4 0.0833 0.6153 0.8751 1.0
O O8 4 0.0903 0.0831 0.2362 1.0
O O9 4 0.1343 0.0812 0.7437 1.0
O O10 4 0.2056 0.1847 0.0882 1.0
O O11 4 0.2199 0.5921 0.3902 1.0
O O12 4 0.2231 0.1921 0.9006 1.0
O O13 4 0.2298 0.5951 0.6159 1.0
O O14 4 0.2905 0.0848 0.5006 1.0
O O15 4 0.3717 0.0978 0.2259 1.0
O O16 4 0.4089 0.0705 0.7927 1.0
O O17 4 0.4127 0.6150 0.8482 1.0
O O18 4 0.4166 0.6195 0.1508 1.0
O O19 4 0.4663 0.1857 0.0067 1.0
]
|
[0.267,0.462,0.273,0.339,0.518,0.567,0.342,0.271,0.627,0.564,0.519,0.903,0.697,0.669,0.663,0.225,0.473,0.467,0.648,0.882,1.0,0.76,0.701,0.662,0.547,0.531,0.508,0.507,0.471,0.469,0.449,0.44,0.39,0.385,0.382,0.368,0.349,0.348,0.33,0.328]
|
COD
|
2238142
|
C10H8Cl2N2Se2Sn
|
data_[Sn4H32C40Se8N8Cl8]
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
Se 2.5500 1.1500 1.0133
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 [6.5174]
_cell_length_b [13.1221]
_cell_length_c [16.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH8C10Se2(NCl)2]
_chemical_formula_sum '[Sn4 H32 C40 Se8 N8 Cl8]'
_cell_volume [1372.5581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1226 0.2500 1.0
H H1 8 0.0337 0.1940 0.0087 1.0
H H2 8 0.1652 0.4350 0.3119 1.0
H H3 8 0.1933 0.4158 0.0101 1.0
H H4 8 0.2115 0.3153 0.4186 1.0
C C5 8 0.0133 0.1456 0.9647 1.0
C C6 8 0.1382 0.0109 0.8892 1.0
Se Se7 8 0.1700 0.4151 0.6401 1.0
C C8 8 0.1751 0.0808 0.9540 1.0
C C9 8 0.1780 0.1402 0.5884 1.0
C C10 8 0.2045 0.0692 0.6514 1.0
N N11 8 0.0494 0.0054 0.6620 1.0
Cl Cl12 8 0.1768 0.2441 0.1772 1.0
]
|
[0.606,0.392,0.347,0.519,0.556,0.589,0.894,0.308,0.365,0.813,0.97,0.754,0.637,0.77,0.943,0.995,0.654,0.312,0.681,0.669,1.0,0.81,0.504,0.466,0.453,0.399,0.384,0.362,0.347,0.344,0.316,0.311,0.304,0.301,0.295,0.279,0.271,0.259,0.246,0.244]
|
COD
|
2213497
|
C18H18S2
|
data_[H72C72.008S8]
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 [Pbca]
_cell_length_a [8.2205]
_cell_length_b [10.1243]
_cell_length_c [18.6848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H72C72.008S8]
_chemical_formula_sum '[H72 C72.008 S8]'
_cell_volume [1555.0763]
_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 8 0.0020 0.6190 0.3132 1.0
H H1 8 0.0070 0.1250 0.6050 1.0
H H2 8 0.0580 0.2200 0.9166 1.0
H H3 8 0.0980 0.6750 0.1642 1.0
H H4 8 0.1630 0.0140 0.2689 1.0
H H5 8 0.1770 0.0770 0.6000 1.0
H H6 8 0.1980 0.6420 0.9559 1.0
H H7 8 0.2170 0.0930 0.0221 1.0
H H8 8 0.2190 0.7080 0.7591 1.0
C C9 8 0.0177 0.1752 0.8797 1.0
C C10 8 0.0201 0.0278 0.1829 1.0
C C11 8 0.0316 0.5472 0.9732 0.212
C C12 8 0.0499 0.0417 0.8732 1.0
C C13 8 0.0808 0.7370 0.6699 1.0
C C14 8 0.0843 0.0764 0.5785 1.0
C C15 8 0.1189 0.5353 0.7317 1.0
C C16 8 0.1492 0.6681 0.7255 1.0
C C17 8 0.2211 0.5658 0.9877 1.0
C C18 8 0.0755 0.0055 0.5207 0.789
S S19 8 0.1753 0.5510 0.4306 1.0
]
|
[0.195,0.305,0.243,0.221,0.221,0.578,0.321,0.394,0.441,0.35,0.538,0.335,0.259,0.202,0.521,0.489,0.263,0.566,0.252,0.262,1.0,0.642,0.369,0.312,0.267,0.193,0.183,0.164,0.141,0.135,0.132,0.126,0.125,0.115,0.105,0.1,0.099,0.094,0.094,0.084]
|
COD
|
2218869
|
C10H5NO5
|
data_[H20C40N4O20]
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 [8.6809]
_cell_length_b [8.4250]
_cell_length_c [14.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C10NO5]
_chemical_formula_sum '[H20 C40 N4 O20]'
_cell_volume [889.0201]
_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 0.0945 0.2230 0.4745 1.0
H H1 4 0.1076 0.1949 0.6937 1.0
H H2 4 0.2504 0.1097 0.1470 1.0
H H3 4 0.2761 0.6106 0.1248 1.0
H H4 4 0.3915 0.6769 0.5693 1.0
C C5 4 0.1336 0.1909 0.3284 1.0
C C6 4 0.1523 0.2085 0.2335 1.0
C C7 4 0.2041 0.0318 0.4921 1.0
C C8 4 0.2091 0.0477 0.3968 1.0
C C9 4 0.2319 0.0964 0.2078 1.0
C C10 4 0.2771 0.6040 0.0582 1.0
C C11 4 0.2831 0.5750 0.8663 1.0
C C12 4 0.3045 0.5517 0.7716 1.0
C C13 4 0.3440 0.7108 0.9303 1.0
C C14 4 0.3451 0.7260 0.0268 1.0
N N15 4 0.4092 0.6507 0.3986 1.0
O O16 4 0.0561 0.2047 0.8488 1.0
O O17 4 0.1325 0.1445 0.5232 1.0
O O18 4 0.2950 0.5701 0.3211 1.0
O O19 4 0.3866 0.6473 0.7502 1.0
O O20 4 0.4263 0.1211 0.0443 1.0
]
|
[0.312,0.428,0.286,0.142,0.236,0.422,0.454,0.365,0.614,0.301,0.343,0.375,0.543,0.379,0.365,0.276,0.646,0.979,0.313,0.461,1.0,0.656,0.436,0.345,0.339,0.25,0.248,0.232,0.228,0.22,0.215,0.203,0.2,0.182,0.169,0.16,0.159,0.159,0.156,0.15]
|
COD
|
2015682
|
C14H14I2N2O2Pt
|
data_[H28Pt2C28I4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [4.6320]
_cell_length_b [16.4560]
_cell_length_c [11.4830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14PtC14I2(NO)2]
_chemical_formula_sum '[H28 Pt2 C28 I4 N4 O4]'
_cell_volume [865.5095]
_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 0.0108 0.6717 0.1682 1.0
H H1 4 0.0389 0.5858 0.9314 1.0
H H2 4 0.1769 0.5845 0.0646 1.0
H H3 4 0.2077 0.2244 0.7384 1.0
H H4 4 0.2135 0.0955 0.8091 1.0
H H5 4 0.2463 0.6614 0.4466 1.0
H H6 4 0.3677 0.5620 0.9675 1.0
Pt Pt7 2 0.0000 0.0000 0.0000 1.0
C C8 4 0.0141 0.7251 0.1416 1.0
C C9 4 0.1179 0.1358 0.8455 1.0
C C10 4 0.1182 0.2130 0.8038 1.0
C C11 4 0.1508 0.6749 0.5096 1.0
C C12 4 0.1527 0.7453 0.0453 1.0
C C13 4 0.2130 0.5961 0.9861 1.0
C C14 4 0.2979 0.6828 0.9782 1.0
I I15 4 0.3322 0.0482 0.1912 1.0
N N16 4 0.0164 0.6154 0.5620 1.0
O O17 4 0.4735 0.7042 0.9167 1.0
]
|
[0.247,0.283,0.228,0.313,0.304,0.471,0.105,0.385,0.324,0.513,0.173,0.463,0.454,0.916,0.503,0.35,0.362,0.409,0.268,0.272,1.0,0.978,0.891,0.754,0.737,0.64,0.612,0.584,0.564,0.541,0.532,0.524,0.517,0.517,0.517,0.504,0.488,0.481,0.447,0.443]
|
COD
|
2201520
|
Cd3O10Se3
|
data_[Cd6Se6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3031]
_cell_length_b [5.3377]
_cell_length_c [10.8485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cd3Se3O10]
_chemical_formula_sum '[Cd6 Se6 O20]'
_cell_volume [455.5285]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0038 0.7515 0.8721 1.0
Cd Cd1 2 0.0186 0.7595 0.3827 1.0
Cd Cd2 2 0.3634 0.7385 0.2043 1.0
Se Se3 2 0.2542 0.2264 0.9561 1.0
Se Se4 2 0.2698 0.2836 0.4260 1.0
Se Se5 2 0.3474 0.7483 0.7155 1.0
O O6 2 0.0935 0.1330 0.8235 1.0
O O7 2 0.1159 0.3891 0.4852 1.0
O O8 2 0.1569 0.4555 0.0177 1.0
O O9 2 0.1592 0.0678 0.3134 1.0
O O10 2 0.2173 0.5992 0.7755 1.0
O O11 2 0.2256 0.9892 0.0509 1.0
O O12 2 0.2474 0.9118 0.5876 1.0
O O13 2 0.2527 0.5314 0.3248 1.0
O O14 2 0.4650 0.9382 0.8291 1.0
O O15 2 0.4715 0.5451 0.6774 1.0
]
|
[0.422,0.433,0.569,0.432,0.251,0.546,0.564,0.63,0.652,0.63,0.52,0.902,0.531,0.622,0.413,0.834,0.907,0.927,0.512,0.57,1.0,0.962,0.952,0.686,0.675,0.592,0.587,0.581,0.559,0.557,0.554,0.538,0.53,0.525,0.514,0.495,0.488,0.431,0.418,0.393]
|
COD
|
2209830
|
C10H14Cl4CoN4
|
data_[Co4H56C40N16Cl16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2152]
_cell_length_b [14.0713]
_cell_length_c [13.5731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH14C10(NCl)4]
_chemical_formula_sum '[Co4 H56 C40 N16 Cl16]'
_cell_volume [1562.5979]
_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 0.0422 0.7500 1.0
H H1 8 0.0463 0.2004 0.3567 1.0
H H2 8 0.0671 0.2210 0.9818 1.0
H H3 8 0.0701 0.3131 0.8432 1.0
H H4 8 0.0841 0.4537 0.6720 1.0
H H5 8 0.1588 0.2729 0.3204 1.0
H H6 8 0.2256 0.4063 0.4099 1.0
H H7 8 0.2305 0.4987 0.5444 1.0
C C8 8 0.0066 0.2769 0.9765 1.0
C C9 8 0.0082 0.3317 0.8940 1.0
C C10 8 0.0835 0.4166 0.6152 1.0
C C11 8 0.0862 0.3045 0.4463 1.0
C C12 8 0.1703 0.4427 0.5399 1.0
N N13 8 0.0986 0.2532 0.3648 1.0
N N14 8 0.1702 0.3877 0.4572 1.0
Cl Cl15 8 0.1021 0.0513 0.1334 1.0
Cl Cl16 8 0.2167 0.1350 0.8033 1.0
]
|
[0.528,0.505,0.971,0.511,0.447,0.677,0.943,0.513,0.651,0.794,0.294,0.781,0.504,0.685,0.371,0.641,0.607,0.624,0.202,0.978,1.0,0.606,0.605,0.489,0.473,0.451,0.36,0.352,0.344,0.339,0.312,0.312,0.304,0.297,0.292,0.287,0.287,0.283,0.256,0.25]
|
COD
|
2235660
|
C8H14Ga2O16
|
data_[Ga8H56C32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [Ibam]
_cell_length_a [8.6830]
_cell_length_b [10.7970]
_cell_length_c [16.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [GaH7(CO2)4]
_chemical_formula_sum '[Ga8 H56 C32 O64]'
_cell_volume [1514.8182]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0000 0.0000 0.0909 1.0
H H1 16 0.0489 0.3331 0.4572 1.0
H H2 16 0.1423 0.4434 0.3130 1.0
H H3 16 0.1512 0.1602 0.1730 1.0
H H4 8 0.1917 0.1148 0.0000 1.0
C C5 16 0.2355 0.4887 0.2972 1.0
C C6 16 0.2388 0.3859 0.1584 1.0
O O7 16 0.1323 0.0795 0.1780 1.0
O O8 16 0.1354 0.3118 0.1761 1.0
O O9 16 0.1511 0.1336 0.3918 1.0
O O10 8 0.0884 0.3743 0.5000 1.0
O O11 8 0.0962 0.0850 0.0000 1.0
]
|
[0.22,0.602,0.145,0.602,0.322,0.292,0.663,0.588,0.516,0.763,0.652,0.446,0.668,0.437,0.775,0.444,0.454,0.985,0.582,0.388,1.0,0.872,0.813,0.673,0.636,0.564,0.562,0.541,0.535,0.521,0.48,0.479,0.461,0.429,0.416,0.411,0.379,0.365,0.352,0.338]
|
COD
|
2227579
|
C9H5Br2N
|
data_[H20C36Br8N4]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3436]
_cell_length_b [9.8961]
_cell_length_c [13.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C9Br2N]
_chemical_formula_sum '[H20 C36 Br8 N4]'
_cell_volume [890.8081]
_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 0.0832 0.5106 0.7138 1.0
H H1 4 0.2053 0.2010 0.2727 1.0
H H2 4 0.2479 0.7167 0.1970 1.0
H H3 4 0.3444 0.2414 0.4578 1.0
H H4 4 0.4167 0.1557 0.6495 1.0
C C5 4 0.1313 0.0055 0.2885 1.0
C C6 4 0.1880 0.6713 0.0384 1.0
C C7 4 0.1966 0.5689 0.9632 1.0
C C8 4 0.2081 0.1338 0.3232 1.0
C C9 4 0.2582 0.6501 0.1488 1.0
C C10 4 0.2816 0.0558 0.5071 1.0
C C11 4 0.2875 0.1584 0.4327 1.0
C C12 4 0.3455 0.5261 0.1875 1.0
C C13 4 0.3580 0.0744 0.6208 1.0
Br Br14 4 0.0668 0.6637 0.4853 1.0
Br Br15 4 0.4533 0.5033 0.3418 1.0
N N16 4 0.1219 0.5950 0.8546 1.0
]
|
[0.288,0.236,0.492,0.388,0.32,0.333,0.323,0.243,0.383,0.268,0.303,0.619,0.428,0.199,0.256,0.517,0.349,0.185,0.564,0.488,1.0,0.56,0.525,0.518,0.479,0.415,0.415,0.368,0.353,0.342,0.315,0.313,0.274,0.236,0.218,0.212,0.192,0.185,0.168,0.167]
|
COD
|
1560896
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.8980]
_cell_length_b [8.7650]
_cell_length_c [8.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1007.0580]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2228 0.8100 1.0
P P1 8 0.1650 0.2634 0.4507 1.0
P P2 4 0.0000 0.1852 0.2456 1.0
P P3 4 0.1721 0.5000 0.0000 1.0
P P4 4 0.2020 0.0000 0.0000 1.0
O O5 8 0.0945 0.2847 0.3115 1.0
O O6 8 0.1135 0.2724 0.5953 1.0
O O7 8 0.1172 0.4190 0.8817 1.0
O O8 8 0.1478 0.0871 0.8833 1.0
O O9 8 0.2193 0.1097 0.4153 1.0
O O10 8 0.2476 0.3869 0.4187 1.0
O O11 4 0.0000 0.0315 0.3127 1.0
O O12 4 0.0000 0.2080 0.0825 1.0
]
|
[0.273,0.317,0.416,0.674,0.221,0.477,0.753,0.707,0.869,0.45,0.581,0.713,0.993,0.679,0.885,0.34,0.22,0.27,0.572,0.263,1.0,0.832,0.66,0.653,0.651,0.563,0.533,0.473,0.463,0.458,0.441,0.403,0.374,0.347,0.342,0.326,0.314,0.311,0.297,0.294]
|
COD
|
2224073
|
C12H16N2O6S2
|
data_[H32C24S4N4O12]
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 [11.1880]
_cell_length_b [8.2300]
_cell_length_c [8.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C6SNO3]
_chemical_formula_sum '[H32 C24 S4 N4 O12]'
_cell_volume [769.5863]
_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 0.0407 0.2460 0.3350 1.0
H H1 4 0.0457 0.6330 0.2351 1.0
H H2 4 0.0638 0.7280 0.1022 1.0
H H3 4 0.0988 0.5190 0.9175 1.0
H H4 4 0.0990 0.1038 0.5593 1.0
H H5 4 0.3212 0.6047 0.2771 1.0
H H6 4 0.3307 0.1333 0.2760 1.0
H H7 4 0.4629 0.6766 0.1278 1.0
C C8 4 0.0479 0.0506 0.4699 1.0
C C9 4 0.3516 0.0330 0.0683 1.0
C C10 4 0.3880 0.1030 0.2144 1.0
C C11 4 0.4029 0.5863 0.3171 1.0
C C12 4 0.4371 0.5141 0.4699 1.0
C C13 4 0.4875 0.6294 0.2278 1.0
S S14 4 0.1939 0.5002 0.5048 1.0
N N15 4 0.0117 0.6740 0.1442 1.0
O O16 4 0.1330 0.0647 0.1272 1.0
O O17 4 0.1605 0.0832 0.8516 1.0
O O18 4 0.1781 0.6754 0.4829 1.0
]
|
[0.16,0.236,0.398,0.398,0.62,0.362,0.289,0.267,0.289,0.547,0.411,0.644,0.59,0.517,0.725,0.179,0.322,0.3,0.759,0.215,1.0,0.952,0.453,0.445,0.432,0.417,0.382,0.381,0.319,0.315,0.288,0.274,0.264,0.262,0.261,0.252,0.248,0.245,0.237,0.23]
|
COD
|
1560957
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7580]
_cell_length_b [8.9943]
_cell_length_c [13.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.0446]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2229 0.6902 0.5013 1.0
P P1 4 0.0078 0.0056 0.2049 1.0
P P2 4 0.1867 0.2462 0.9999 1.0
P P3 4 0.2553 0.0482 0.6646 1.0
P P4 4 0.2734 0.0520 0.3366 1.0
P P5 4 0.4933 0.5024 0.3256 1.0
O O6 4 0.0326 0.1853 0.4944 1.0
O O7 4 0.0845 0.6197 0.3488 1.0
O O8 4 0.0854 0.6163 0.6517 1.0
O O9 4 0.0925 0.0710 0.7085 1.0
O O10 4 0.1263 0.0973 0.2743 1.0
O O11 4 0.2102 0.0840 0.9985 1.0
O O12 4 0.2706 0.5947 0.8841 1.0
O O13 4 0.2785 0.1908 0.5986 1.0
O O14 4 0.2786 0.5920 0.1109 1.0
O O15 4 0.2941 0.1843 0.4120 1.0
O O16 4 0.3669 0.0814 0.7555 1.0
O O17 4 0.4084 0.0813 0.2621 1.0
O O18 4 0.4169 0.6174 0.6241 1.0
O O19 4 0.4217 0.6207 0.3846 1.0
]
|
[0.267,0.462,0.339,0.517,0.273,0.518,0.567,0.467,0.901,0.271,0.564,0.627,0.648,0.473,0.411,0.52,0.342,0.671,0.902,0.671,1.0,0.603,0.575,0.432,0.425,0.383,0.328,0.296,0.284,0.273,0.261,0.255,0.254,0.249,0.238,0.237,0.237,0.236,0.231,0.227]
|
COD
|
2238439
|
C7H7IN2
|
data_[H56C56I8N16]
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
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5687]
_cell_length_b [20.2229]
_cell_length_c [9.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C7IN2]
_chemical_formula_sum '[H56 C56 I8 N16]'
_cell_volume [1659.8004]
_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 0.0092 0.7443 0.4837 1.0
H H1 8 0.0371 0.7116 0.6337 1.0
H H2 8 0.0529 0.0530 0.2926 1.0
H H3 8 0.1310 0.2072 0.9385 1.0
H H4 8 0.1395 0.0143 0.8105 1.0
H H5 8 0.1945 0.6216 0.6140 1.0
H H6 8 0.2352 0.0220 0.5122 1.0
C C7 8 0.0033 0.0661 0.2083 1.0
C C8 8 0.0182 0.2072 0.9554 1.0
C C9 8 0.0441 0.1244 0.1438 1.0
C C10 8 0.1118 0.5268 0.3517 1.0
C C11 8 0.1424 0.6070 0.5321 1.0
C C12 8 0.1585 0.1685 0.2043 1.0
C C13 8 0.1848 0.5481 0.4713 1.0
I I14 8 0.0780 0.6087 0.9116 1.0
N N15 8 0.0275 0.6442 0.4765 1.0
N N16 8 0.2470 0.2022 0.2578 1.0
]
|
[0.195,0.292,0.292,0.195,0.362,0.362,0.195,0.195,0.362,0.362,0.362,0.362,0.362,0.362,0.362,0.362,0.362,0.362,0.362,0.362,1.0,0.909,0.894,0.847,0.841,0.834,0.818,0.816,0.815,0.813,0.808,0.801,0.794,0.786,0.786,0.779,0.776,0.776,0.774,0.766]
|
COD
|
2201491
|
C10H10F4GeN2
|
data_[Ge1H10C10N2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
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 [P-1]
_cell_length_a [6.4729]
_cell_length_b [7.0928]
_cell_length_c [7.2643]
_cell_angle_alpha [115.1380]
_cell_angle_beta [94.9210]
_cell_angle_gamma [109.9540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GeH10C10(NF2)2]
_chemical_formula_sum '[Ge1 H10 C10 N2 F4]'
_cell_volume [273.1643]
_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
[
Ge Ge0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0023 0.3306 0.3150 1.0
H H2 2 0.0566 0.6655 0.1968 1.0
H H3 2 0.2938 0.3478 0.9148 1.0
H H4 2 0.3213 0.0109 0.8564 1.0
H H5 2 0.3746 0.0086 0.3598 1.0
C C6 2 0.0135 0.1950 0.2899 1.0
C C7 2 0.0430 0.7992 0.2186 1.0
C C8 2 0.1649 0.2090 0.8472 1.0
C C9 2 0.1812 0.0091 0.8121 1.0
C C10 2 0.2334 0.0057 0.3173 1.0
N N11 2 0.2178 0.2019 0.3534 1.0
F F12 2 0.3697 0.6146 0.6981 1.0
F F13 2 0.3876 0.6030 0.3512 1.0
]
|
[0.182,0.313,0.443,0.274,0.442,0.285,0.155,0.196,0.438,0.165,0.435,0.573,0.537,0.537,0.214,0.256,0.437,0.546,0.259,0.506,1.0,0.97,0.831,0.764,0.654,0.563,0.5,0.474,0.441,0.44,0.406,0.389,0.371,0.344,0.342,0.328,0.314,0.312,0.306,0.297]
|
COD
|
2013632
|
HO5RbSi2
|
data_[Rb4Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8140]
_cell_length_b [8.2670]
_cell_length_c [4.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbSi2O5]
_chemical_formula_sum '[Rb4 Si8 O20]'
_cell_volume [510.0372]
_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 0.0351 0.7500 0.9684 1.0
Si Si1 8 0.1891 0.0621 0.4918 1.0
O O2 8 0.0803 0.0071 0.3637 1.0
O O3 8 0.2165 0.5437 0.7678 1.0
O O4 4 0.1898 0.2500 0.5928 1.0
]
|
[0.31,0.486,0.325,0.285,0.415,0.332,0.753,0.842,0.608,0.639,0.685,0.897,0.539,0.755,0.703,0.603,0.953,0.309,0.891,0.867,1.0,0.906,0.719,0.668,0.573,0.568,0.435,0.388,0.384,0.383,0.367,0.358,0.349,0.347,0.337,0.303,0.292,0.292,0.288,0.276]
|
COD
|
2238296
|
C4H3CdN3S2
|
data_[Cd8H24C32S16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [Pbca]
_cell_length_a [8.9752]
_cell_length_b [14.2986]
_cell_length_c [13.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdH3C4S2N3]
_chemical_formula_sum '[Cd8 H24 C32 S16 N24]'
_cell_volume [1680.3768]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.2047 0.0168 0.4199 1.0
H H1 8 0.0887 0.6789 0.7083 1.0
H H2 8 0.1450 0.7484 0.2929 1.0
H H3 8 0.2211 0.7500 0.1824 1.0
C C4 8 0.0195 0.6898 0.1836 1.0
C C5 8 0.0352 0.1171 0.0257 1.0
C C6 8 0.1274 0.7421 0.7197 1.0
C C7 8 0.1577 0.0450 0.6873 1.0
S S8 8 0.0662 0.0906 0.5891 1.0
S S9 8 0.2058 0.1451 0.9920 1.0
N N10 8 0.0645 0.1370 0.3460 1.0
N N11 8 0.0864 0.5999 0.4501 1.0
N N12 8 0.2220 0.0169 0.7566 1.0
]
|
[0.459,0.447,0.45,0.327,0.773,0.475,0.502,0.537,0.67,0.567,0.317,0.484,0.815,0.505,0.725,0.256,0.617,0.586,0.815,0.511,1.0,0.644,0.548,0.529,0.517,0.497,0.475,0.449,0.381,0.375,0.364,0.363,0.349,0.347,0.344,0.343,0.324,0.322,0.319,0.314]
|
COD
|
2223565
|
C8H8N4
|
data_[H32C32N16]
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 [Pbcm]
_cell_length_a [4.5370]
_cell_length_b [17.7290]
_cell_length_c [9.7780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H2C2N]
_chemical_formula_sum '[H32 C32 N16]'
_cell_volume [786.5078]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0209 0.5071 0.7035 0.5
H H1 8 0.0640 0.7466 0.5540 0.5
H H2 8 0.1163 0.0336 0.6574 0.5
H H3 8 0.2550 0.0604 0.7039 0.5
H H4 8 0.2895 0.1610 0.0451 1.0
H H5 8 0.3867 0.5616 0.0461 1.0
C C6 8 0.3511 0.1406 0.1279 1.0
C C7 8 0.4549 0.5808 0.1287 1.0
C C8 4 0.0344 0.2326 0.2500 1.0
C C9 4 0.1592 0.0193 0.7500 1.0
C C10 4 0.2469 0.1708 0.2500 1.0
C C11 4 0.3592 0.5486 0.2500 1.0
N N12 8 0.0825 0.7343 0.6406 1.0
N N13 8 0.2736 0.6805 0.6841 1.0
]
|
[0.111,0.38,0.466,0.298,0.791,0.412,0.303,0.905,0.209,0.564,0.697,0.899,0.5,0.63,0.543,0.568,0.222,0.424,0.47,0.445,1.0,0.719,0.537,0.302,0.268,0.151,0.123,0.12,0.115,0.105,0.085,0.083,0.08,0.079,0.075,0.074,0.07,0.065,0.063,0.062]
|
COD
|
2226037
|
C18H16Br2N4
|
data_[H32C36Br4N8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9139]
_cell_length_b [4.0931]
_cell_length_c [31.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9BrN2]
_chemical_formula_sum '[H32 C36 Br4 N8]'
_cell_volume [887.2147]
_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 0.1285 0.0756 0.3799 1.0
H H1 4 0.1930 0.5161 0.6208 1.0
H H2 4 0.2023 0.6825 0.5412 1.0
H H3 4 0.2798 0.0666 0.3135 1.0
H H4 4 0.2935 0.5953 0.4997 1.0
H H5 4 0.3521 0.5791 0.0242 1.0
H H6 4 0.4441 0.1267 0.0833 1.0
H H7 4 0.4718 0.0825 0.7251 1.0
C C8 4 0.0848 0.5575 0.9899 1.0
C C9 4 0.2346 0.5400 0.8934 1.0
C C10 4 0.2475 0.7300 0.0160 1.0
C C11 4 0.2999 0.0997 0.1341 1.0
C C12 4 0.3110 0.1869 0.1765 1.0
C C13 4 0.3856 0.5517 0.8267 1.0
C C14 4 0.3923 0.6363 0.8692 1.0
C C15 4 0.4493 0.1872 0.1118 1.0
C C16 4 0.4663 0.1397 0.6965 1.0
Br Br17 4 0.1090 0.0583 0.2083 1.0
N N18 4 0.0759 0.0029 0.4498 1.0
N N19 4 0.2402 0.6106 0.9321 1.0
]
|
[0.53,0.291,0.861,0.316,0.281,0.784,0.375,0.381,0.53,0.314,0.161,0.771,0.496,0.602,0.765,0.314,0.291,0.301,0.178,0.328,1.0,0.85,0.736,0.715,0.692,0.69,0.666,0.664,0.655,0.605,0.562,0.56,0.542,0.527,0.511,0.486,0.483,0.475,0.441,0.436]
|
COD
|
2210989
|
AlH29Mo6O34
|
data_[Al2Mo12O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3110]
_cell_length_b [10.9280]
_cell_length_c [11.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al(Mo3O17)2]
_chemical_formula_sum '[Al2 Mo12 O68]'
_cell_volume [1432.1064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1.0
Mo Mo1 4 0.1355 0.7459 0.1202 1.0
Mo Mo2 4 0.1617 0.2338 0.4292 1.0
Mo Mo3 4 0.2976 0.5159 0.0466 1.0
O O4 4 0.0068 0.1010 0.3686 1.0
O O5 4 0.0119 0.5446 0.3499 1.0
O O6 4 0.0152 0.1930 0.9638 1.0
O O7 4 0.1200 0.6101 0.9680 1.0
O O8 4 0.1299 0.0981 0.5725 1.0
O O9 4 0.1299 0.6966 0.7537 1.0
O O10 4 0.1606 0.2060 0.7947 1.0
O O11 4 0.2244 0.6549 0.5585 1.0
O O12 4 0.2439 0.6147 0.1654 1.0
O O13 4 0.2572 0.1786 0.0220 1.0
O O14 4 0.2585 0.0906 0.4151 1.0
O O15 4 0.3240 0.5390 0.3850 1.0
O O16 4 0.3461 0.0115 0.2248 1.0
O O17 4 0.3805 0.6190 0.9861 1.0
O O18 4 0.3963 0.0709 0.6387 1.0
O O19 4 0.4916 0.7026 0.2964 1.0
O O20 4 0.4995 0.1433 0.9075 1.0
]
|
[0.592,0.556,0.204,0.657,0.17,0.667,0.65,0.596,0.505,0.223,0.352,0.726,0.505,0.341,0.858,0.556,0.34,0.807,0.132,0.639,1.0,0.868,0.844,0.795,0.794,0.792,0.782,0.722,0.717,0.686,0.661,0.587,0.536,0.505,0.502,0.494,0.492,0.486,0.486,0.468]
|
COD
|
2241946
|
C12H36I4MnO6S6
|
data_[Mn3H108C36S18I12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8702]
_cell_length_b [11.8702]
_cell_length_c [19.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnH36C12S6(I2O3)2]
_chemical_formula_sum '[Mn3 H108 C36 S18 I12 O18]'
_cell_volume [2365.5651]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.0000 1.0
H H1 18 0.0049 0.2567 0.6466 1.0
H H2 18 0.0057 0.6410 0.3040 1.0
H H3 18 0.0118 0.2916 0.1682 1.0
H H4 18 0.0162 0.7599 0.1910 1.0
H H5 18 0.0482 0.2690 0.3040 1.0
H H6 18 0.0498 0.4373 0.1879 1.0
C C7 18 0.0097 0.3228 0.3158 1.0
C C8 18 0.0154 0.7046 0.1531 1.0
S S9 18 0.0423 0.2582 0.9233 1.0
I I10 6 0.0000 0.0000 0.2551 1.0
I I11 6 0.0000 0.0000 0.4266 1.0
O O12 18 0.0578 0.8824 0.0606 1.0
]
|
[0.328,0.68,0.798,0.259,0.83,0.717,0.892,0.589,0.53,0.802,0.735,0.642,0.68,0.863,0.654,0.972,0.928,0.914,0.437,0.863,1.0,0.738,0.731,0.607,0.592,0.57,0.545,0.454,0.43,0.414,0.41,0.409,0.402,0.388,0.378,0.358,0.324,0.309,0.309,0.283]
|
COD
|
2012488
|
CrHgO6Pb2
|
data_[Cr2Hg2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5050]
_cell_length_b [7.2010]
_cell_length_c [7.6050]
_cell_angle_alpha [91.8200]
_cell_angle_beta [92.1700]
_cell_angle_gamma [111.3300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrHg(PbO3)2]
_chemical_formula_sum '[Cr2 Hg2 Pb4 O12]'
_cell_volume [331.2004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.2914 0.2335 0.8523 1.0
Hg Hg1 2 0.3133 0.2993 0.3645 1.0
Pb Pb2 2 0.1799 0.7449 0.3961 1.0
Pb Pb3 2 0.2192 0.7408 0.8666 1.0
O O4 2 0.0538 0.3898 0.3672 1.0
O O5 2 0.1528 0.3840 0.8729 1.0
O O6 2 0.1560 0.0540 0.7018 1.0
O O7 2 0.3140 0.1314 0.0350 1.0
O O8 2 0.4134 0.7651 0.6257 1.0
O O9 2 0.4630 0.6478 0.2086 1.0
]
|
[0.315,0.295,0.381,0.3,0.39,0.532,0.353,0.328,0.486,0.636,0.654,0.528,0.576,0.557,0.632,0.604,0.459,0.653,0.759,0.621,1.0,0.877,0.8,0.608,0.581,0.55,0.535,0.511,0.502,0.408,0.386,0.36,0.329,0.328,0.327,0.322,0.32,0.315,0.307,0.299]
|
COD
|
2109101
|
Ba2O8Si2Ti
|
data_[Ba4Ti2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.5104]
_cell_length_b [8.5104]
_cell_length_c [5.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2Ti(SiO4)2]
_chemical_formula_sum '[Ba4 Ti2 Si4 O16]'
_cell_volume [376.4389]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1729 0.3271 0.0005 1.0
Ti Ti1 2 0.0000 0.0000 0.5361 1.0
Si Si2 4 0.1279 0.6279 0.5130 1.0
O O3 8 0.0761 0.7922 0.6451 1.0
O O4 4 0.1260 0.6260 0.2067 1.0
O O5 2 0.0000 0.0000 0.2106 1.0
O O6 2 0.0000 0.5000 0.6300 1.0
]
|
[0.232,0.232,0.323,0.323,0.731,0.698,0.512,0.709,0.709,0.472,0.472,0.259,0.259,0.776,0.776,0.4,0.744,0.744,0.35,0.8,1.0,0.887,0.568,0.556,0.473,0.471,0.459,0.456,0.454,0.421,0.418,0.4,0.389,0.359,0.358,0.354,0.335,0.334,0.332,0.324]
|
COD
|
2206244
|
C16H14CuO6
|
data_[Cu4H56C64O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [Pbca]
_cell_length_a [7.0220]
_cell_length_b [13.6670]
_cell_length_c [15.1920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH14(C8O3)2]
_chemical_formula_sum '[Cu4 H56 C64 O24]'
_cell_volume [1457.9713]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.5000 1.0
H H1 8 0.0512 0.1870 0.1550 1.0
H H2 8 0.0708 0.7310 0.5242 1.0
H H3 8 0.1035 0.5300 0.3008 1.0
H H4 8 0.1306 0.1326 0.2381 1.0
H H5 8 0.1990 0.1930 0.4210 1.0
H H6 8 0.2144 0.6070 0.8020 1.0
H H7 8 0.2368 0.7027 0.1841 1.0
C C8 8 0.0396 0.6785 0.5604 1.0
C C9 8 0.0649 0.0229 0.8349 1.0
C C10 8 0.1082 0.5143 0.6161 1.0
C C11 8 0.1206 0.1836 0.8883 1.0
C C12 8 0.1583 0.5952 0.5614 1.0
C C13 8 0.1612 0.1561 0.1803 1.0
C C14 8 0.1753 0.1040 0.8357 1.0
C C15 8 0.2218 0.0714 0.1230 1.0
O O16 8 0.1225 0.5830 0.0840 1.0
O O17 8 0.1874 0.0977 0.5115 1.0
O O18 8 0.2310 0.2364 0.3855 1.0
]
|
[0.251,0.129,0.528,0.144,0.281,0.267,0.407,0.317,0.386,0.325,0.524,0.194,0.421,0.577,0.24,0.546,0.614,0.488,0.516,0.762,1.0,0.901,0.784,0.705,0.564,0.425,0.424,0.385,0.356,0.332,0.325,0.303,0.295,0.292,0.292,0.291,0.278,0.277,0.236,0.233]
|
COD
|
1529501
|
F6K2O6Rb4W2
|
data_[K4Rb8W4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9402]
_cell_length_b [8.9402]
_cell_length_c [8.9402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2W(OF)3]
_chemical_formula_sum '[K4 Rb8 W4 O12 F12]'
_cell_volume [714.5649]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
K K1 4 0.0000 0.0000 0.5000 1.0
W W2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2121 0.5
O O4 24 0.0000 0.0000 0.2121 0.5
]
|
[0.814,0.448,0.968,0.648,0.814,0.191,0.921,0.49,0.386,0.921,0.997,0.591,0.844,0.775,0.591,0.775,0.386,-100,-100,-100,1.0,0.759,0.517,0.418,0.312,0.18,0.108,0.082,0.073,0.065,0.043,0.041,0.04,0.027,0.025,0.015,0.01,-100,-100,-100]
|
COD
|
2224262
|
C8H6BrN
|
data_[H12C16Br2N2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5168]
_cell_length_b [7.8383]
_cell_length_c [7.9428]
_cell_angle_alpha [69.2430]
_cell_angle_beta [64.3750]
_cell_angle_gamma [87.5670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C8BrN]
_chemical_formula_sum '[H12 C16 Br2 N2]'
_cell_volume [391.1410]
_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 0.0231 0.2136 0.0415 1.0
H H1 2 0.1765 0.1310 0.6747 1.0
H H2 2 0.2191 0.3191 0.0006 1.0
H H3 2 0.2253 0.1339 0.9654 1.0
H H4 2 0.2337 0.2899 0.3485 1.0
H H5 2 0.2419 0.6033 0.7387 1.0
C C6 2 0.1639 0.2446 0.9569 1.0
C C7 2 0.2008 0.2588 0.6222 1.0
C C8 2 0.2019 0.3498 0.7427 1.0
C C9 2 0.2349 0.3537 0.4270 1.0
C C10 2 0.2395 0.5395 0.6606 1.0
C C11 2 0.2711 0.5439 0.3461 1.0
C C12 2 0.2732 0.6352 0.4660 1.0
C C13 2 0.3088 0.6413 0.1400 1.0
Br Br14 2 0.3261 0.8937 0.3591 1.0
N N15 2 0.3389 0.7126 0.9770 1.0
]
|
[0.295,0.264,0.321,0.308,0.28,0.236,0.254,0.458,0.42,0.357,0.452,0.266,0.405,0.42,0.148,0.381,0.477,0.518,0.248,0.604,1.0,0.947,0.765,0.547,0.473,0.435,0.403,0.366,0.35,0.327,0.323,0.319,0.304,0.292,0.282,0.282,0.277,0.264,0.251,0.248]
|
COD
|
2100239
|
C3H7NO3
|
data_[H28C12N4O12]
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 [5.5103]
_cell_length_b [8.3702]
_cell_length_c [8.7699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [404.4881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0203 0.9875 0.4615 1.0
H H1 4 0.0641 0.8299 0.7116 1.0
H H2 4 0.1621 0.9671 0.2086 1.0
H H3 4 0.1955 0.9589 0.9494 1.0
H H4 4 0.2040 0.2830 0.4720 1.0
H H5 4 0.2309 0.8030 0.5834 1.0
H H6 4 0.2451 0.2921 0.2235 1.0
C C7 4 0.1142 0.0738 0.2493 1.0
C C8 4 0.1348 0.0699 0.4206 1.0
C C9 4 0.1444 0.6083 0.3020 1.0
N N10 4 0.2173 0.8048 0.6860 1.0
O O11 4 0.0752 0.2226 0.4840 1.0
O O12 4 0.1806 0.7265 0.3820 1.0
O O13 4 0.1972 0.4833 0.7500 1.0
]
|
[0.38,0.254,0.225,0.756,0.312,0.614,0.379,0.162,0.445,0.494,0.494,0.564,0.709,0.653,0.386,0.361,0.737,0.812,0.601,0.398,1.0,0.642,0.527,0.368,0.284,0.269,0.254,0.224,0.172,0.155,0.116,0.084,0.084,0.08,0.078,0.077,0.064,0.062,0.059,0.058]
|
COD
|
2211189
|
C4H8CoN5O7
|
data_[Co4H32C16N20O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.4127]
_cell_length_b [11.3660]
_cell_length_c [9.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CoH8C4N5O7]
_chemical_formula_sum '[Co4 H32 C16 N20 O28]'
_cell_volume [942.7052]
_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 0.1409 0.2500 1.0
H H1 8 0.0250 0.0710 0.6830 1.0
H H2 8 0.1030 0.3840 0.6310 1.0
H H3 8 0.2290 0.1250 0.9380 1.0
H H4 8 0.2490 0.1340 0.4320 1.0
C C5 8 0.1904 0.1294 0.0276 1.0
C C6 8 0.2040 0.3755 0.6434 1.0
N N7 8 0.0416 0.1396 0.0600 1.0
N N8 8 0.2256 0.1340 0.2579 1.0
N N9 4 0.0000 0.3114 0.2500 1.0
O O10 8 0.0738 0.1465 0.5313 1.0
O O11 8 0.1085 0.3618 0.1944 1.0
O O12 8 0.1871 0.3723 0.8742 1.0
O O13 4 0.0000 0.0303 0.7500 1.0
]
|
[0.405,0.35,0.86,0.218,0.477,0.424,0.628,0.369,0.621,0.173,0.176,0.529,0.534,0.154,0.383,0.511,0.817,0.304,0.737,0.971,1.0,0.272,0.254,0.23,0.226,0.222,0.212,0.197,0.196,0.189,0.183,0.179,0.174,0.168,0.144,0.143,0.137,0.135,0.131,0.125]
|
COD
|
2108457
|
As2HgPbS5
|
data_[Hg4As8Pb4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.2460]
_cell_length_b [4.2897]
_cell_length_c [9.5257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgAs2PbS5]
_chemical_formula_sum '[Hg4 As8 Pb4 S20]'
_cell_volume [868.1625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0850 0.7500 0.4831 1.0
As As1 8 0.0526 0.1440 0.8089 0.5
As As2 8 0.1286 0.1440 0.1428 0.5
Pb Pb3 4 0.2114 0.7500 0.8368 1.0
S S4 4 0.0046 0.7500 0.6600 1.0
S S5 4 0.0868 0.7500 0.9762 1.0
S S6 4 0.1437 0.2500 0.6900 1.0
S S7 4 0.1663 0.7500 0.3050 1.0
S S8 4 0.2233 0.2500 0.0600 1.0
]
|
[0.207,0.741,0.279,0.49,0.754,0.763,0.173,0.789,0.35,0.518,0.289,0.735,0.48,0.254,0.269,0.297,0.506,0.789,0.482,0.779,1.0,0.517,0.414,0.178,0.176,0.168,0.122,0.11,0.102,0.093,0.089,0.087,0.086,0.082,0.077,0.075,0.071,0.064,0.058,0.057]
|
COD
|
2218321
|
KO12P4Y
|
data_[K2Y2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2244]
_cell_length_b [8.2825]
_cell_length_c [7.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KY(PO3)4]
_chemical_formula_sum '[K2 Y2 P8 O24]'
_cell_volume [469.7372]
_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 0.2703 0.4566 0.7188 1.0
Y Y1 2 0.2370 0.7590 0.2424 1.0
P P2 2 0.0018 0.9085 0.6191 1.0
P P3 2 0.0994 0.1755 0.0978 1.0
P P4 2 0.3839 0.0114 0.6008 1.0
P P5 2 0.4367 0.3830 0.0947 1.0
O O6 2 0.0076 0.7991 0.7841 1.0
O O7 2 0.0239 0.2062 0.9224 1.0
O O8 2 0.0337 0.8109 0.4652 1.0
O O9 2 0.0880 0.0105 0.1732 1.0
O O10 2 0.1660 0.5100 0.3846 1.0
O O11 2 0.1755 0.0225 0.6593 1.0
O O12 2 0.3126 0.2261 0.1093 1.0
O O13 2 0.3212 0.5292 0.0721 1.0
O O14 2 0.3882 0.9535 0.4227 1.0
O O15 2 0.4264 0.8558 0.0387 1.0
O O16 2 0.4640 0.8706 0.7211 1.0
O O17 2 0.4742 0.1648 0.6486 1.0
]
|
[0.322,0.315,0.308,0.328,0.564,0.582,0.754,0.473,0.382,0.598,0.315,0.478,0.478,0.431,0.618,0.717,0.365,0.636,0.471,0.301,1.0,0.944,0.775,0.706,0.586,0.584,0.555,0.517,0.495,0.491,0.477,0.468,0.465,0.458,0.451,0.434,0.422,0.418,0.409,0.404]
|
COD
|
2022800
|
C10H7BrO
|
data_[H28C40Br4O4]
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/c]
_cell_length_a [4.4710]
_cell_length_b [9.0320]
_cell_length_c [21.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10BrO]
_chemical_formula_sum '[H28 C40 Br4 O4]'
_cell_volume [873.6773]
_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 0.0191 0.0450 0.6321 1.0
H H1 4 0.0844 0.0960 0.8364 1.0
H H2 4 0.1170 0.1870 0.7340 1.0
H H3 4 0.1331 0.5510 0.5681 1.0
H H4 4 0.2615 0.5060 0.0445 1.0
H H5 4 0.3324 0.6095 0.3607 1.0
H H6 4 0.4404 0.1840 0.7824 1.0
C C7 4 0.0223 0.1783 0.8662 1.0
C C8 4 0.0505 0.1739 0.3477 1.0
C C9 4 0.0566 0.5609 0.1182 1.0
C C10 4 0.1052 0.6475 0.5819 1.0
C C11 4 0.1854 0.5921 0.0668 1.0
C C12 4 0.1948 0.1334 0.2938 1.0
C C13 4 0.2066 0.7372 0.0488 1.0
C C14 4 0.3007 0.2439 0.7551 1.0
C C15 4 0.4313 0.6484 0.3302 1.0
C C16 4 0.4500 0.1952 0.2064 1.0
Br Br17 4 0.3541 0.7201 0.4745 1.0
O O18 4 0.2284 0.0046 0.2798 1.0
]
|
[0.278,0.218,0.325,0.522,0.312,0.345,0.482,0.237,0.445,0.285,0.296,0.384,0.574,0.459,0.249,0.494,0.182,0.333,0.265,0.482,1.0,0.506,0.458,0.408,0.38,0.322,0.302,0.24,0.213,0.208,0.198,0.196,0.193,0.188,0.186,0.184,0.182,0.181,0.176,0.175]
|
COD
|
2201973
|
C29H28O4
|
data_[H56C58O8]
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 [I-4]
_cell_length_a [12.2242]
_cell_length_b [12.2242]
_cell_length_c [8.4655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [H28C29O4]
_chemical_formula_sum '[H56 C58 O8]'
_cell_volume [1265.0087]
_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 8 0.0285 0.8341 0.0345 1.0
H H1 8 0.0565 0.5878 0.4368 1.0
H H2 8 0.0638 0.7184 0.2387 1.0
H H3 8 0.0798 0.4080 0.6258 1.0
H H4 8 0.0850 0.9079 0.1659 1.0
H H5 8 0.1407 0.7927 0.5822 1.0
H H6 8 0.2132 0.2714 0.6142 1.0
C C7 8 0.0033 0.6432 0.4333 1.0
C C8 8 0.0081 0.7211 0.3152 1.0
C C9 8 0.0189 0.8986 0.1018 1.0
C C10 8 0.0700 0.1968 0.3110 1.0
C C11 8 0.0778 0.3549 0.5455 1.0
C C12 8 0.1532 0.1953 0.4222 1.0
C C13 8 0.1569 0.2732 0.5386 1.0
C C14 2 0.0000 0.0000 0.0000 1.0
O O15 8 0.0735 0.1154 0.2012 1.0
]
|
[0.355,0.215,0.364,0.315,0.284,0.735,0.436,0.577,0.328,0.355,0.516,0.691,0.969,0.742,0.651,0.431,0.141,0.161,0.215,0.425,1.0,0.616,0.237,0.216,0.211,0.207,0.199,0.174,0.15,0.144,0.133,0.124,0.116,0.114,0.112,0.106,0.102,0.101,0.098,0.094]
|
COD
|
2200415
|
C18H12O4
|
data_[H48C72O16]
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 [Pbca]
_cell_length_a [6.8970]
_cell_length_b [7.3230]
_cell_length_c [26.9800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C9O2]
_chemical_formula_sum '[H48 C72 O16]'
_cell_volume [1362.6716]
_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 0.0104 0.6333 0.2456 1.0
H H1 8 0.0179 0.1147 0.0429 1.0
H H2 8 0.2044 0.2112 0.8043 1.0
H H3 8 0.2057 0.2414 0.3885 1.0
H H4 8 0.2253 0.0691 0.7108 1.0
H H5 8 0.2255 0.1205 0.6263 1.0
C C6 8 0.0038 0.1764 0.4790 1.0
C C7 8 0.0062 0.5226 0.0553 1.0
C C8 8 0.0094 0.5547 0.1096 1.0
C C9 8 0.0103 0.6139 0.2115 1.0
C C10 8 0.0134 0.1442 0.5341 1.0
C C11 8 0.1177 0.2063 0.3182 1.0
C C12 8 0.1185 0.1777 0.3687 1.0
C C13 8 0.1379 0.0069 0.6907 1.0
C C14 8 0.1384 0.0377 0.6400 1.0
O O15 8 0.0013 0.1642 0.9655 1.0
O O16 8 0.0248 0.2039 0.0611 1.0
]
|
[0.073,0.28,0.2,0.16,0.308,0.558,0.436,0.399,0.146,0.318,0.397,0.574,0.575,0.935,0.633,0.463,0.219,0.632,0.326,0.308,1.0,0.383,0.199,0.138,0.137,0.132,0.098,0.094,0.083,0.08,0.074,0.072,0.065,0.062,0.062,0.061,0.051,0.045,0.044,0.044]
|
COD
|
2310147
|
C4H6NO9Y
|
data_[Y2C8N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [7.8900]
_cell_length_b [6.0900]
_cell_length_c [12.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [YC4NO9]
_chemical_formula_sum '[Y2 C8 N2 O18]'
_cell_volume [441.0972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.1045 0.2500 1
C C1 4 0.0791 0.0967 0.5444 1
C C2 4 0.4667 0.1071 0.0140 1
N N3 2 0.5000 0.4853 0.7500 1
O O4 4 0.1096 0.2283 0.4773 1
O O5 4 0.1657 0.1104 0.6744 1
O O6 4 0.2652 0.1551 0.9356 1
O O7 4 0.3736 0.2286 0.3840 1
O O8 2 0.0000 0.4892 0.2500 1
]
|
[0.716,0.881,0.483,0.371,0.194,0.534,0.393,0.436,0.675,0.393,0.552,0.766,0.552,0.858,0.743,0.298,0.56,0.519,0.649,0.47,1.0,0.951,0.921,0.845,0.841,0.828,0.818,0.815,0.813,0.798,0.779,0.775,0.764,0.762,0.753,0.747,0.71,0.687,0.682,0.678]
|
COD
|
2213292
|
C6H4Se4
|
data_[H12C18Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6303]
_cell_length_b [8.6454]
_cell_length_c [10.4231]
_cell_angle_alpha [105.2450]
_cell_angle_beta [106.3820]
_cell_angle_gamma [108.2210]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2C3Se2]
_chemical_formula_sum '[H12 C18 Se12]'
_cell_volume [653.9850]
_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
[
H H0 2 0.2829 0.0741 0.5753 1.0
H H1 2 0.2976 0.7664 0.2929 1.0
H H2 2 0.3076 0.7325 0.9482 1.0
H H3 2 0.4665 0.3375 0.7647 1.0
H H4 2 0.4901 0.9970 0.1361 1.0
H H5 2 0.4924 0.7041 0.4482 1.0
Se Se6 2 0.0101 0.7109 0.9448 1.0
Se Se7 2 0.0262 0.6445 0.3412 1.0
C C8 2 0.0356 0.8926 0.1101 1.0
C C9 2 0.0632 0.5391 0.4796 1.0
Se Se10 2 0.0754 0.9369 0.6802 1.0
C C11 2 0.0978 0.1124 0.8471 1.0
C C12 2 0.2588 0.7985 0.9992 1.0
C C13 2 0.2605 0.7085 0.3518 1.0
C C14 2 0.2644 0.1012 0.6626 1.0
Se Se15 2 0.2660 0.0814 0.2096 1.0
Se Se16 2 0.2994 0.5566 0.5581 1.0
Se Se17 2 0.3286 0.3025 0.9443 1.0
C C18 2 0.3651 0.9521 0.1087 1.0
C C19 2 0.3708 0.2538 0.7721 1.0
C C20 2 0.3741 0.6719 0.4423 1.0
]
|
[0.286,0.398,0.319,0.619,0.685,0.396,0.605,0.394,0.627,0.728,0.325,0.723,0.696,0.657,0.649,0.372,0.735,0.291,0.922,0.905,1.0,0.697,0.669,0.64,0.62,0.549,0.536,0.511,0.494,0.478,0.431,0.422,0.414,0.399,0.398,0.373,0.369,0.363,0.359,0.353]
|
COD
|
2210739
|
C7H4AgBrO3
|
data_[Ag4H16C28Br4O12]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3160]
_cell_length_b [8.1710]
_cell_length_c [14.3786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH4C7BrO3]
_chemical_formula_sum '[Ag4 H16 C28 Br4 O12]'
_cell_volume [777.0389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.4364 0.5283 0.8922 1.0
H H1 4 0.1207 0.1045 0.5474 1.0
H H2 4 0.1774 0.0296 0.8761 1.0
H H3 4 0.2613 0.2319 0.1926 1.0
H H4 4 0.4060 0.6600 0.6910 1.0
C C5 4 0.1356 0.2256 0.9485 1.0
C C6 4 0.1605 0.2111 0.5426 1.0
C C7 4 0.1947 0.0692 0.9399 1.0
C C8 4 0.2451 0.1912 0.1291 1.0
C C9 4 0.2808 0.5304 0.5265 1.0
C C10 4 0.3057 0.0333 0.1218 1.0
C C11 4 0.3456 0.6999 0.5154 1.0
Br Br12 4 0.0141 0.1436 0.3279 1.0
O O13 4 0.3242 0.7453 0.4292 1.0
O O14 4 0.3862 0.5591 0.7086 1.0
O O15 4 0.4214 0.7138 0.0973 1.0
]
|
[0.301,0.367,0.419,0.492,0.305,0.411,0.517,0.285,0.391,0.47,0.494,0.181,0.498,0.311,0.621,0.529,0.52,0.537,0.258,0.299,1.0,0.885,0.779,0.76,0.622,0.605,0.515,0.47,0.447,0.441,0.43,0.43,0.385,0.38,0.358,0.356,0.356,0.345,0.333,0.324]
|
COD
|
2016718
|
C4H14Cl2N2NiO6
|
data_[Ni2H28C8N4Cl4O12]
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
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 [9.4844]
_cell_length_b [6.6616]
_cell_length_c [10.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH14C4N2(ClO3)2]
_chemical_formula_sum '[Ni2 H28 C8 N4 Cl4 O12]'
_cell_volume [574.1902]
_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 0.0749 0.1739 0.4230 1.0
H H2 4 0.1567 0.1525 0.5748 1.0
H H3 4 0.1676 0.7168 0.4333 1.0
H H4 4 0.2326 0.7327 0.5785 1.0
H H5 4 0.3329 0.2498 0.3600 1.0
H H6 4 0.4092 0.1969 0.1075 1.0
H H7 4 0.4488 0.6947 0.9061 1.0
C C8 4 0.3981 0.5119 0.3430 1.0
C C9 4 0.4874 0.1796 0.0722 1.0
N N10 4 0.3956 0.1505 0.9136 1.0
Cl Cl11 4 0.1334 0.5119 0.7632 1.0
O O12 4 0.0970 0.2273 0.5033 1.0
O O13 4 0.1991 0.6484 0.5100 1.0
O O14 4 0.3101 0.5304 0.2071 1.0
]
|
[0.36,0.44,0.738,0.579,0.656,0.297,0.662,0.187,0.465,0.527,0.229,0.738,0.68,0.871,0.87,0.865,0.826,0.68,0.527,0.498,1.0,0.82,0.759,0.731,0.687,0.6,0.468,0.454,0.451,0.448,0.44,0.426,0.425,0.424,0.401,0.401,0.392,0.389,0.385,0.385]
|
COD
|
2218476
|
C8H8N2S
|
data_[H32C32S4N8]
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 [9.9970]
_cell_length_b [5.8140]
_cell_length_c [16.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8SN2]
_chemical_formula_sum '[H32 C32 S4 N8]'
_cell_volume [794.4645]
_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 0.7283 0.5560 1.0
H H1 4 0.0319 0.5904 0.1345 1.0
H H2 4 0.1616 0.6221 0.1098 1.0
H H3 4 0.1885 0.1929 0.8004 1.0
H H4 4 0.2778 0.0188 0.5094 1.0
H H5 4 0.3238 0.1524 0.0983 1.0
H H6 4 0.4261 0.5773 0.2603 1.0
H H7 4 0.4806 0.7492 0.0560 1.0
C C8 4 0.0837 0.6997 0.1168 1.0
C C9 4 0.0896 0.0599 0.2014 1.0
C C10 4 0.3244 0.6310 0.7706 1.0
C C11 4 0.3505 0.0656 0.3257 1.0
C C12 4 0.3795 0.0452 0.5650 1.0
C C13 4 0.4071 0.2434 0.6189 1.0
C C14 4 0.4442 0.7095 0.2970 1.0
C C15 4 0.4997 0.6150 0.0918 1.0
S S16 4 0.1061 0.6283 0.3716 1.0
N N17 4 0.1631 0.6264 0.6927 1.0
N N18 4 0.2042 0.1789 0.2807 1.0
]
|
[0.372,0.388,0.248,0.196,0.423,0.781,0.403,0.29,0.648,0.215,0.452,0.388,0.793,0.701,0.261,0.452,0.713,0.421,0.404,0.406,1.0,0.961,0.554,0.403,0.282,0.24,0.189,0.176,0.175,0.172,0.17,0.168,0.148,0.146,0.138,0.135,0.119,0.118,0.117,0.11]
|
COD
|
2228402
|
C4H7ClN2Na2O4S
|
data_[Na8H28C16S4N8Cl4O16]
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
S 2.5800 1.0000 0.8800
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 [Imma]
_cell_length_a [6.5938]
_cell_length_b [16.8150]
_cell_length_c [8.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2H7C4SN2ClO4]
_chemical_formula_sum '[Na8 H28 C16 S4 N8 Cl4 O16]'
_cell_volume [982.2061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.0057 0.2500 1.0
H H1 8 0.0000 0.0967 0.9478 1.0
H H2 8 0.0000 0.1268 0.8038 1.0
H H3 8 0.0000 0.1381 0.4280 1.0
H H4 4 0.0000 0.2500 0.0387 1.0
C C5 8 0.0000 0.1779 0.2211 1.0
C C6 4 0.0000 0.2500 0.1436 1.0
C C7 4 0.0000 0.2500 0.4602 1.0
S S8 4 0.0000 0.2500 0.6486 1.0
N N9 8 0.0000 0.1822 0.3790 1.0
Cl Cl10 4 0.0000 0.0000 0.5000 1.0
O O11 8 0.0000 0.0816 0.8517 1.0
O O12 8 0.0000 0.1087 0.1654 1.0
]
|
[0.252,0.514,0.688,0.947,0.777,0.67,0.925,0.431,0.62,0.64,0.447,0.652,0.235,0.929,0.649,0.944,0.638,0.841,0.208,0.966,1.0,0.765,0.296,0.291,0.266,0.262,0.242,0.24,0.239,0.196,0.195,0.168,0.155,0.113,0.11,0.102,0.073,0.071,0.069,0.068]
|
COD
|
2204750
|
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 [3.7756]
_cell_length_b [12.3360]
_cell_length_c [13.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N2O3]
_chemical_formula_sum '[H24 C20 N8 O12]'
_cell_volume [621.7410]
_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 0.1730 0.5772 0.9280 1.0
H H1 4 0.2670 0.7309 0.8315 1.0
H H2 4 0.2690 0.1260 0.9270 1.0
H H3 4 0.3410 0.5740 0.1001 1.0
H H4 4 0.3710 0.2287 0.3344 1.0
H H5 4 0.4370 0.1174 0.0925 1.0
C C6 4 0.2753 0.6389 0.9584 1.0
C C7 4 0.3394 0.7301 0.9014 1.0
C C8 4 0.3803 0.6367 0.0588 1.0
C C9 4 0.4522 0.2261 0.4010 1.0
C C10 4 0.4892 0.1831 0.0555 1.0
N N11 4 0.0216 0.0150 0.7918 1.0
N N12 4 0.3911 0.1870 0.9582 1.0
O O13 4 0.0001 0.0197 0.8867 1.0
O O14 4 0.1078 0.0634 0.2538 1.0
O O15 4 0.1735 0.0893 0.7468 1.0
]
|
[0.305,0.308,0.45,0.218,0.298,0.318,0.386,0.442,0.386,0.394,0.513,0.543,0.411,0.569,0.667,0.866,0.559,0.315,0.645,0.685,1.0,0.809,0.405,0.395,0.229,0.203,0.194,0.129,0.12,0.102,0.097,0.096,0.091,0.09,0.088,0.085,0.075,0.075,0.074,0.073]
|
COD
|
2015107
|
CuH8K2O16P4
|
data_[K8Cu4P16H32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Pnma]
_cell_length_a [9.9128]
_cell_length_b [10.7830]
_cell_length_c [13.4209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2CuP4(HO2)8]
_chemical_formula_sum '[K8 Cu4 P16 H32 O64]'
_cell_volume [1434.5563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0485 0.7500 0.6030 1.0
K K1 4 0.2464 0.7500 0.1275 1.0
Cu Cu2 4 0.1731 0.7500 0.8578 1.0
P P3 8 0.0634 0.0141 0.7775 1.0
P P4 8 0.2451 0.5135 0.4389 1.0
H H5 8 0.0330 0.1930 0.0100 1.0
H H6 8 0.0600 0.5800 0.4063 1.0
H H7 8 0.0900 0.5230 0.1260 1.0
H H8 8 0.1510 0.1900 0.1970 1.0
O O9 8 0.0625 0.6250 0.7873 1.0
O O10 8 0.0634 0.5683 0.1706 1.0
O O11 8 0.0734 0.0655 0.6751 1.0
O O12 8 0.1145 0.5906 0.4503 1.0
O O13 8 0.1604 0.0449 0.0212 1.0
O O14 8 0.1918 0.0657 0.8362 1.0
O O15 8 0.2139 0.1225 0.4242 1.0
O O16 4 0.0222 0.7500 0.9904 1.0
O O17 4 0.1988 0.2500 0.2056 1.0
]
|
[0.369,0.285,0.309,0.349,0.695,0.775,0.384,0.556,0.564,0.639,0.803,0.647,0.565,0.212,0.351,0.47,0.851,0.248,0.808,0.177,1.0,0.59,0.584,0.554,0.554,0.478,0.471,0.436,0.419,0.388,0.385,0.381,0.361,0.356,0.344,0.332,0.33,0.288,0.288,0.281]
|
COD
|
2200623
|
C18H16
|
data_[H32C36]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5489]
_cell_length_b [4.8968]
_cell_length_c [17.0874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9]
_chemical_formula_sum '[H32 C36]'
_cell_volume [630.1835]
_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 0.6666 0.7987 1.0
H H1 4 0.1125 0.6678 0.6244 1.0
H H2 4 0.1155 0.5974 0.0612 1.0
H H3 4 0.2706 0.6650 0.2591 1.0
H H4 4 0.2943 0.5792 0.4610 1.0
H H5 4 0.2981 0.1506 0.0259 1.0
H H6 4 0.4594 0.6561 0.0875 1.0
H H7 4 0.4632 0.1752 0.6846 1.0
C C8 4 0.0411 0.7312 0.0850 1.0
C C9 4 0.0438 0.0782 0.9764 1.0
C C10 4 0.1121 0.6020 0.8216 1.0
C C11 4 0.1139 0.0955 0.3798 1.0
C C12 4 0.2446 0.0952 0.9751 1.0
C C13 4 0.2711 0.7021 0.7980 1.0
C C14 4 0.2738 0.1926 0.4139 1.0
C C15 4 0.4306 0.6065 0.8317 1.0
C C16 4 0.4331 0.0915 0.3898 1.0
]
|
[0.508,0.249,0.458,0.675,0.646,0.473,0.326,0.387,0.231,0.733,0.327,0.383,0.762,0.597,0.877,0.638,0.458,0.703,0.811,0.688,1.0,0.86,0.839,0.715,0.599,0.525,0.401,0.377,0.368,0.337,0.329,0.313,0.28,0.28,0.266,0.256,0.255,0.246,0.236,0.204]
|
COD
|
4103816
|
C8H5MnO3
|
data_[Mn4H20C32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [10.7573]
_cell_length_b [6.9348]
_cell_length_c [11.9438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH5C8O3]
_chemical_formula_sum '[Mn4 H20 C32 O12]'
_cell_volume [783.4586]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2635 0.0038 0.2913 1.0
H H1 4 0.0402 0.0539 0.8411 1.0
H H2 4 0.0863 0.5098 0.9126 1.0
H H3 4 0.1205 0.7078 0.1025 1.0
H H4 4 0.3247 0.7251 0.0149 1.0
H H5 4 0.3444 0.6006 0.3231 1.0
C C6 4 0.0576 0.6206 0.7266 1.0
C C7 4 0.1241 0.5977 0.8605 1.0
C C8 4 0.1422 0.7472 0.6966 1.0
C C9 4 0.1926 0.1784 0.1653 1.0
C C10 4 0.2505 0.7116 0.9149 1.0
C C11 4 0.2609 0.6966 0.3133 1.0
C C12 4 0.3378 0.1902 0.4107 1.0
C C13 4 0.4227 0.5191 0.7781 1.0
O O14 4 0.1445 0.2099 0.5838 1.0
O O15 4 0.3834 0.1907 0.9873 1.0
O O16 4 0.4759 0.0378 0.7308 1.0
]
|
[0.62,0.334,0.187,0.692,0.288,0.343,0.285,0.174,0.501,0.443,0.805,0.412,0.523,0.956,0.339,0.443,0.626,0.466,0.288,0.804,1.0,0.646,0.637,0.618,0.534,0.486,0.474,0.471,0.449,0.431,0.396,0.391,0.391,0.389,0.352,0.351,0.338,0.338,0.334,0.305]
|
COD
|
2022901
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4337]
_cell_length_b [6.5500]
_cell_length_c [8.2005]
_cell_angle_alpha [86.7840]
_cell_angle_beta [89.6330]
_cell_angle_gamma [77.3700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [336.6759]
_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 0.2454 0.9890 0.6252 1.0
B B1 2 0.1664 0.7170 0.3644 1.0
B B2 2 0.2981 0.0460 0.2632 1.0
B B3 2 0.4865 0.6880 0.1971 1.0
O O4 2 0.0404 0.3340 0.6753 1.0
O O5 2 0.1472 0.9400 0.3469 1.0
O O6 2 0.1965 0.1590 0.1199 1.0
O O7 2 0.2088 0.6610 0.5403 1.0
O O8 2 0.2140 0.8469 0.8981 1.0
O O9 2 0.3332 0.5901 0.2620 1.0
O O10 2 0.3461 0.4335 0.8925 1.0
O O11 2 0.3772 0.1769 0.3812 1.0
O O12 2 0.4917 0.8870 0.2170 1.0
]
|
[0.495,0.397,0.345,0.642,0.691,0.407,0.663,0.679,0.411,0.589,0.515,0.823,0.47,0.875,0.93,0.52,0.822,0.73,0.636,0.583,1.0,0.708,0.65,0.619,0.614,0.477,0.463,0.421,0.407,0.354,0.354,0.332,0.33,0.286,0.259,0.252,0.229,0.208,0.207,0.204]
|
COD
|
2214414
|
Ge4K4Se10
|
data_[K16Ge16Se40]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9796]
_cell_length_b [9.7047]
_cell_length_c [23.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ge2Se5]
_chemical_formula_sum '[K16 Ge16 Se40]'
_cell_volume [2238.4015]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1595 0.1193 0.8447 1.0
K K1 4 0.3180 0.6224 0.5010 1.0
K K2 4 0.3202 0.6451 0.7379 1.0
K K3 4 0.4310 0.5027 0.8936 1.0
Ge Ge4 4 0.0561 0.7291 0.8748 1.0
Ge Ge5 4 0.1588 0.5875 0.1207 1.0
Ge Ge6 4 0.2621 0.2293 0.5293 1.0
Ge Ge7 4 0.2722 0.2442 0.6929 1.0
Se Se8 4 0.0391 0.1889 0.0350 1.0
Se Se9 4 0.0470 0.1789 0.2059 1.0
Se Se10 4 0.0660 0.0135 0.3712 1.0
Se Se11 4 0.1618 0.6796 0.6241 1.0
Se Se12 4 0.2737 0.5149 0.0317 1.0
Se Se13 4 0.2746 0.7009 0.3654 1.0
Se Se14 4 0.2802 0.5007 0.1974 1.0
Se Se15 4 0.3761 0.1919 0.9468 1.0
Se Se16 4 0.3815 0.1764 0.1047 1.0
Se Se17 4 0.3887 0.1815 0.2673 1.0
]
|
[0.586,0.49,0.535,0.305,0.524,0.95,0.276,0.538,0.516,0.306,0.586,0.519,0.611,0.198,0.629,0.807,0.572,0.815,0.34,0.773,1.0,0.86,0.456,0.324,0.32,0.284,0.199,0.177,0.176,0.169,0.165,0.146,0.14,0.128,0.118,0.116,0.115,0.115,0.109,0.108]
|
COD
|
2202463
|
C12H8Cl2N2O
|
data_[H16C24N4Cl4O2]
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 [3.9110]
_cell_length_b [5.8930]
_cell_length_c [25.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C12N2Cl2O]
_chemical_formula_sum '[H16 C24 N4 Cl4 O2]'
_cell_volume [583.1099]
_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 0.0187 0.1484 0.9050 1.0
H H1 4 0.3767 0.0634 0.5457 1.0
H H2 4 0.4007 0.1996 0.7002 1.0
H H3 4 0.4774 0.0372 0.3678 1.0
C C4 4 0.0892 0.5101 0.6023 1.0
C C5 4 0.1645 0.1347 0.0620 1.0
C C6 4 0.1781 0.0552 0.1535 1.0
C C7 4 0.3268 0.1601 0.5730 1.0
C C8 4 0.3411 0.2409 0.6653 1.0
C C9 4 0.4133 0.1006 0.6247 1.0
N N10 4 0.0872 0.0880 0.0063 1.0
Cl Cl11 4 0.0797 0.6236 0.7045 1.0
O O12 4 0.2367 0.2455 0.4785 0.5
]
|
[0.304,0.271,0.259,0.491,0.253,0.257,0.448,0.309,0.171,0.305,0.339,0.394,0.859,0.636,0.333,0.547,0.229,0.561,0.545,0.559,1.0,0.967,0.537,0.499,0.468,0.385,0.373,0.325,0.323,0.323,0.3,0.294,0.269,0.216,0.21,0.21,0.191,0.19,0.189,0.18]
|
COD
|
2016694
|
FInO3Te
|
data_[In4Te4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0529]
_cell_length_b [5.3867]
_cell_length_c [7.9395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InTeO3F]
_chemical_formula_sum '[In4 Te4 O12 F4]'
_cell_volume [344.3453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1420 0.2167 0.3233 1.0
Te Te1 4 0.2952 0.6951 0.1510 1.0
O O2 4 0.0963 0.6146 0.6772 1.0
O O3 4 0.1608 0.0886 0.5723 1.0
O O4 4 0.2772 0.5482 0.3629 1.0
F F5 4 0.3791 0.0355 0.2987 1.0
]
|
[0.391,0.824,0.277,0.788,0.52,0.467,0.634,0.249,0.875,0.447,0.768,0.495,0.934,0.245,0.369,0.519,0.599,0.98,0.838,0.775,1.0,0.906,0.705,0.696,0.669,0.622,0.616,0.566,0.544,0.509,0.508,0.494,0.491,0.486,0.471,0.447,0.409,0.406,0.4,0.384]
|
COD
|
2202417
|
C20H16N2
|
data_[H64C80N8]
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 [P4_32_12]
_cell_length_a [7.0388]
_cell_length_b [7.0388]
_cell_length_c [30.0684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H8C10N]
_chemical_formula_sum '[H64 C80 N8]'
_cell_volume [1489.7300]
_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 0.0006 0.6437 0.4121 1.0
H H1 8 0.0090 0.8408 0.9401 1.0
H H2 8 0.0244 0.8048 0.1883 1.0
H H3 8 0.0427 0.3030 0.5074 1.0
H H4 8 0.0430 0.5482 0.8079 1.0
H H5 8 0.1005 0.7837 0.6253 1.0
H H6 8 0.1320 0.7390 0.8074 1.0
H H7 8 0.1703 0.7579 0.1203 1.0
C C8 8 0.0196 0.2980 0.8840 1.0
C C9 8 0.0244 0.1141 0.2404 1.0
C C10 8 0.0529 0.2883 0.2614 1.0
C C11 8 0.0735 0.6753 0.9921 1.0
C C12 8 0.0785 0.1186 0.8010 1.0
C C13 8 0.0963 0.9011 0.3243 1.0
C C14 8 0.1046 0.7617 0.9525 1.0
C C15 8 0.1244 0.8141 0.3647 1.0
C C16 8 0.1774 0.6878 0.6122 1.0
C C17 8 0.2218 0.2352 0.8205 1.0
N N18 8 0.0293 0.6703 0.8018 1.0
]
|
[0.289,0.356,0.209,0.283,0.466,0.216,0.526,0.311,0.494,0.326,0.51,0.33,0.437,0.754,0.365,0.373,0.547,0.756,0.171,0.459,1.0,0.86,0.655,0.564,0.564,0.498,0.458,0.45,0.429,0.411,0.361,0.349,0.324,0.291,0.27,0.255,0.221,0.205,0.193,0.193]
|
COD
|
2228729
|
C7H6ClNO2
|
data_[H48C56N8Cl8O16]
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 [C2/c]
_cell_length_a [15.4667]
_cell_length_b [3.7648]
_cell_length_c [23.7598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C7NClO2]
_chemical_formula_sum '[H48 C56 N8 Cl8 O16]'
_cell_volume [1381.5951]
_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 0.0309 0.0830 0.1425 1.0
H H1 8 0.0692 0.3970 0.4874 1.0
H H2 8 0.0757 0.0690 0.6911 1.0
H H3 8 0.1190 0.1300 0.8985 1.0
H H4 8 0.2241 0.0407 0.7150 1.0
H H5 8 0.2390 0.0113 0.4566 1.0
C C6 8 0.0954 0.4008 0.0537 1.0
C C7 8 0.1568 0.1453 0.1450 1.0
C C8 8 0.1690 0.3159 0.0927 1.0
C C9 8 0.1746 0.1836 0.8879 1.0
C C10 8 0.1885 0.3498 0.8368 1.0
C C11 8 0.2304 0.0671 0.1802 1.0
C C12 8 0.2465 0.1017 0.9224 1.0
N N13 8 0.0776 0.0546 0.1625 1.0
Cl Cl14 8 0.0995 0.4659 0.7926 1.0
O O15 8 0.0197 0.3143 0.0619 1.0
O O16 8 0.1154 0.4228 0.5082 1.0
]
|
[0.3,0.663,0.948,0.639,0.33,0.335,0.326,0.845,0.655,0.34,0.345,0.291,0.663,0.709,0.772,0.274,0.601,0.547,0.372,0.509,1.0,0.908,0.567,0.559,0.526,0.496,0.423,0.395,0.37,0.303,0.298,0.292,0.291,0.287,0.275,0.271,0.238,0.221,0.211,0.189]
|
COD
|
2217954
|
C5H6N2O5
|
data_[H12C10N4O10]
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 [5.8985]
_cell_length_b [6.9292]
_cell_length_c [9.5916]
_cell_angle_alpha [74.6778]
_cell_angle_beta [72.3232]
_cell_angle_gamma [68.4470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C5N2O5]
_chemical_formula_sum '[H12 C10 N4 O10]'
_cell_volume [342.2065]
_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 0.0450 0.7240 0.7590 1.0
H H1 2 0.0500 0.6090 0.3700 1.0
H H2 2 0.2480 0.9620 0.9180 1.0
H H3 2 0.3110 0.8730 0.4600 1.0
H H4 2 0.3130 0.4720 0.8960 1.0
H H5 2 0.4210 0.5400 0.7570 1.0
C C6 2 0.0650 0.1743 0.7931 1.0
C C7 2 0.2799 0.1557 0.2019 1.0
C C8 2 0.3253 0.2885 0.5548 1.0
C C9 2 0.4571 0.8633 0.3978 1.0
C C10 2 0.4894 0.9868 0.2628 1.0
N N11 2 0.0999 0.2933 0.6531 1.0
N N12 2 0.2795 0.0309 0.8302 1.0
O O13 2 0.0599 0.1772 0.2921 1.0
O O14 2 0.1440 0.8041 0.1250 1.0
O O15 2 0.2889 0.5418 0.8152 1.0
O O16 2 0.3227 0.2576 0.0794 1.0
O O17 2 0.3302 0.4087 0.4330 1.0
]
|
[0.66,0.431,0.441,0.903,0.939,0.277,0.388,0.449,0.5,0.586,0.598,0.413,0.354,0.447,0.91,0.605,0.365,0.309,0.861,0.936,1.0,0.93,0.902,0.606,0.508,0.477,0.466,0.424,0.391,0.386,0.379,0.363,0.354,0.353,0.342,0.324,0.321,0.32,0.317,0.309]
|
COD
|
2108127
|
C10H16CoN0O12
|
data_[Co1H16C10O12]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5872]
_cell_length_b [6.6969]
_cell_length_c [10.5753]
_cell_angle_alpha [77.2170]
_cell_angle_beta [74.8840]
_cell_angle_gamma [70.4340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH16(C5O6)2]
_chemical_formula_sum '[Co1 H16 C10 O12]'
_cell_volume [356.0232]
_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 1 0.0000 0.5000 0.5000 1.0
H H1 2 0.1282 0.0941 0.0448 1.0
H H2 2 0.1857 0.9513 0.6990 1.0
H H3 2 0.1980 0.7624 0.6435 1.0
H H4 2 0.2274 0.0892 0.4962 1.0
H H5 2 0.2532 0.7099 0.3293 1.0
H H6 2 0.3685 0.2243 0.1671 1.0
H H7 2 0.4048 0.1789 0.4225 1.0
H H8 2 0.4654 0.6028 0.3833 1.0
C C9 2 0.1156 0.3172 0.7760 1.0
C C10 2 0.2092 0.2012 0.0121 1.0
C C11 2 0.2221 0.3185 0.8893 1.0
C C12 2 0.3436 0.2741 0.0807 1.0
C C13 2 0.4284 0.4312 0.9949 1.0
O O14 2 0.0168 0.8094 0.2065 1.0
O O15 2 0.1630 0.4440 0.6692 1.0
O O16 2 0.2337 0.2082 0.4402 1.0
O O17 2 0.2439 0.8612 0.6435 1.0
O O18 2 0.2831 0.6562 0.3996 1.0
O O19 2 0.3583 0.4617 0.8759 1.0
]
|
[0.523,0.403,0.465,0.498,0.628,0.43,0.318,0.388,0.528,0.463,0.639,0.412,0.465,0.603,0.517,0.56,0.678,0.733,0.497,0.605,1.0,0.889,0.816,0.717,0.69,0.676,0.643,0.617,0.599,0.582,0.573,0.569,0.554,0.553,0.537,0.53,0.512,0.508,0.494,0.487]
|
COD
|
2017124
|
GeO6Te2
|
data_[Ge2Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2201]
_cell_length_b [6.9730]
_cell_length_c [8.8709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ge(TeO3)2]
_chemical_formula_sum '[Ge2 Te4 O12]'
_cell_volume [266.5236]
_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
[
Ge Ge0 2 0.5000 0.0000 0.5000 1.0
Te Te1 4 0.1955 0.1576 0.7171 1.0
O O2 4 0.2047 0.1473 0.5059 1.0
O O3 4 0.2302 0.7115 0.9144 1.0
O O4 4 0.3158 0.0844 0.2598 1.0
]
|
[0.473,0.382,0.553,0.698,0.275,0.726,0.27,0.721,0.746,0.481,0.804,0.315,0.458,0.923,0.78,0.755,0.479,0.625,0.498,0.466,1.0,0.966,0.716,0.716,0.65,0.585,0.584,0.578,0.574,0.549,0.541,0.516,0.455,0.438,0.435,0.431,0.428,0.402,0.395,0.389]
|
COD
|
2020332
|
F4H6O5V2
|
data_[V8H24O20F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
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 [14.4530]
_cell_length_b [4.8879]
_cell_length_c [9.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2H6O5F4]
_chemical_formula_sum '[V8 H24 O20 F16]'
_cell_volume [664.4958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1850 0.1966 0.6192 1.0
H H1 8 0.0330 0.2920 0.2300 1.0
H H2 8 0.0700 0.0010 0.9030 1.0
H H3 8 0.1270 0.2010 0.9670 1.0
O O4 8 0.0978 0.3392 0.6657 1.0
O O5 8 0.1070 0.0680 0.9776 1.0
O O6 4 0.0000 0.1972 0.2500 1.0
F F7 8 0.1976 0.4512 0.4665 1.0
F F8 8 0.2107 0.1169 0.2467 1.0
]
|
[0.944,0.398,0.327,0.433,0.5,0.759,0.475,0.667,0.631,0.571,0.744,0.737,0.858,0.644,0.679,0.47,0.91,0.5,0.875,0.8,1.0,0.977,0.737,0.698,0.653,0.646,0.618,0.578,0.478,0.448,0.446,0.432,0.425,0.393,0.363,0.348,0.339,0.321,0.313,0.31]
|
COD
|
2207610
|
C4H7N3O
|
data_[H28C16N12O4]
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 [5.5894]
_cell_length_b [14.4440]
_cell_length_c [7.0130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N3O]
_chemical_formula_sum '[H28 C16 N12 O4]'
_cell_volume [536.7359]
_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 0.0550 0.1261 0.4440 1.0
H H1 4 0.1460 0.6827 0.4140 1.0
H H2 4 0.2320 0.6432 0.8710 1.0
H H3 4 0.2530 0.0444 0.4740 1.0
H H4 4 0.3750 0.2367 0.4780 1.0
H H5 4 0.4390 0.1743 0.6730 1.0
H H6 4 0.4550 0.0293 0.1690 1.0
C C7 4 0.0184 0.6481 0.4386 1.0
C C8 4 0.2144 0.1083 0.4246 1.0
C C9 4 0.3098 0.0642 0.1055 1.0
C C10 4 0.4233 0.1742 0.5322 1.0
N N11 4 0.0005 0.1316 0.8834 1.0
N N12 4 0.1714 0.1074 0.2072 1.0
N N13 4 0.2141 0.0768 0.9120 1.0
O O14 4 0.3460 0.6470 0.9956 1.0
]
|
[0.614,0.136,0.436,0.209,0.548,0.332,0.593,0.553,0.253,0.495,0.885,0.708,0.65,0.273,0.564,0.924,0.56,0.721,0.584,0.231,1.0,0.394,0.36,0.32,0.319,0.228,0.199,0.189,0.145,0.132,0.111,0.108,0.106,0.095,0.088,0.086,0.078,0.076,0.071,0.071]
|
COD
|
2201009
|
C3H3F3LiNO3S
|
data_[Li4H12C12S4N4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4814]
_cell_length_b [14.7900]
_cell_length_c [9.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH3C3SN(OF)3]
_chemical_formula_sum '[Li4 H12 C12 S4 N4 O12 F12]'
_cell_volume [762.7863]
_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 0.2780 0.5615 0.8344 1.0
H H1 4 0.0835 0.5725 0.3069 1.0
H H2 4 0.2502 0.6599 0.3315 1.0
H H3 4 0.3743 0.5641 0.2999 1.0
C C4 4 0.2376 0.5945 0.3468 1.0
C C5 4 0.2447 0.5754 0.4992 1.0
C C6 4 0.2774 0.2340 0.4436 1.0
S S7 4 0.2201 0.1211 0.5149 1.0
N N8 4 0.2498 0.5616 0.6180 1.0
O O9 4 0.0251 0.6279 0.9306 1.0
O O10 4 0.2474 0.0642 0.3909 1.0
O O11 4 0.4034 0.1087 0.6221 1.0
F F12 4 0.1151 0.2457 0.8449 1.0
F F13 4 0.2645 0.2040 0.0454 1.0
F F14 4 0.4995 0.2377 0.3860 1.0
]
|
[0.654,0.133,0.555,0.285,0.363,0.285,0.208,0.469,0.388,0.344,0.469,0.76,0.542,0.69,0.247,0.388,0.583,0.248,0.506,0.323,1.0,0.793,0.719,0.631,0.63,0.625,0.56,0.515,0.461,0.423,0.402,0.33,0.296,0.284,0.282,0.255,0.242,0.222,0.222,0.21]
|
COD
|
2019730
|
C6H5ClN2O2
|
data_[H20C24N8Cl4O8]
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 [12.8800]
_cell_length_b [4.0398]
_cell_length_c [15.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N2ClO2]
_chemical_formula_sum '[H20 C24 N8 Cl4 O8]'
_cell_volume [738.5933]
_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 0.0733 0.7225 0.5385 1.0
H H1 4 0.2012 0.5723 0.1822 1.0
H H2 4 0.3678 0.2480 0.7701 1.0
H H3 4 0.4128 0.2289 0.5768 1.0
H H4 4 0.4460 0.1230 0.2320 1.0
C C5 4 0.1416 0.6750 0.0457 1.0
C C6 4 0.1634 0.6498 0.9688 1.0
C C7 4 0.2183 0.5522 0.1319 1.0
C C8 4 0.2667 0.0013 0.4829 1.0
C C9 4 0.3211 0.1016 0.6456 1.0
C C10 4 0.3444 0.1268 0.5695 1.0
N N11 4 0.2991 0.0389 0.4066 1.0
N N12 4 0.4014 0.2150 0.7338 1.0
Cl Cl13 4 0.0610 0.6913 0.3623 1.0
O O14 4 0.2209 0.0481 0.3223 0.5
O O15 4 0.2958 0.6870 0.8629 0.5
O O16 4 0.3456 0.1951 0.9061 0.5
O O17 4 0.4012 0.0660 0.4256 0.5
]
|
[0.535,0.125,0.279,0.43,0.564,0.519,0.515,0.811,0.275,0.185,0.519,0.323,0.594,0.964,0.323,0.779,0.788,0.788,0.559,0.506,1.0,0.529,0.349,0.323,0.321,0.305,0.259,0.209,0.199,0.198,0.197,0.19,0.183,0.168,0.156,0.15,0.149,0.145,0.133,0.129]
|
COD
|
1560867
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7290]
_cell_length_b [8.9070]
_cell_length_c [12.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1005.5059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2773 0.1904 0.9988 1.0
P P1 4 0.0065 0.0030 0.1722 1.0
P P2 4 0.2275 0.5512 0.1643 1.0
P P3 4 0.2453 0.5469 0.8347 1.0
P P4 4 0.3150 0.7449 0.5000 1.0
P P5 4 0.4920 0.5053 0.2976 1.0
O O6 4 0.0791 0.1236 0.1130 1.0
O O7 4 0.0828 0.1159 0.8786 1.0
O O8 4 0.0918 0.5829 0.2385 1.0
O O9 4 0.1338 0.5800 0.7430 1.0
O O10 4 0.2074 0.6870 0.0888 1.0
O O11 4 0.2217 0.0943 0.3897 1.0
O O12 4 0.2222 0.6914 0.9007 1.0
O O13 4 0.2321 0.0962 0.6153 1.0
O O14 4 0.2906 0.5812 0.5003 1.0
O O15 4 0.3727 0.5975 0.2278 1.0
O O16 4 0.4085 0.5727 0.7907 1.0
O O17 4 0.4122 0.1168 0.8508 1.0
O O18 4 0.4139 0.1179 0.1481 1.0
O O19 4 0.4694 0.6870 0.0049 1.0
]
|
[0.269,0.274,0.571,0.568,0.465,0.523,0.671,0.667,0.667,0.471,0.704,0.632,0.261,0.912,0.472,0.603,0.892,0.414,0.667,0.38,1.0,0.776,0.552,0.538,0.497,0.467,0.418,0.399,0.369,0.362,0.352,0.327,0.312,0.306,0.302,0.291,0.28,0.277,0.277,0.275]
|
COD
|
2226342
|
C5H7N3O2
|
data_[H14C10N6O4]
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 [5.6970]
_cell_length_b [7.1314]
_cell_length_c [8.6825]
_cell_angle_alpha [71.0530]
_cell_angle_beta [86.8650]
_cell_angle_gamma [76.5280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C5N3O2]
_chemical_formula_sum '[H14 C10 N6 O4]'
_cell_volume [324.3722]
_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 0.0115 0.8934 0.7766 1.0
H H1 2 0.0532 0.6556 0.8433 1.0
H H2 2 0.0565 0.2754 0.4749 1.0
H H3 2 0.0848 0.7614 0.1350 1.0
H H4 2 0.2254 0.7577 0.7125 1.0
H H5 2 0.2675 0.3841 0.4062 1.0
H H6 2 0.3173 0.1458 0.4669 1.0
C C7 2 0.1313 0.7675 0.8059 1.0
C C8 2 0.2257 0.2676 0.4852 1.0
C C9 2 0.2349 0.7585 0.0869 1.0
C C10 2 0.4479 0.7508 0.1566 1.0
C C11 2 0.4894 0.7514 0.3207 1.0
N N12 2 0.2892 0.7610 0.9356 1.0
N N13 2 0.3757 0.2534 0.9553 1.0
N N14 2 0.4740 0.2478 0.0897 1.0
O O15 2 0.2797 0.2639 0.6475 1.0
O O16 2 0.3306 0.7648 0.4168 1.0
]
|
[0.301,0.259,0.314,0.178,0.262,0.622,0.239,0.499,0.528,0.557,0.606,0.323,0.577,0.159,0.382,0.507,0.32,0.406,0.386,0.41,1.0,0.216,0.2,0.185,0.183,0.158,0.101,0.081,0.079,0.071,0.068,0.065,0.065,0.059,0.057,0.055,0.05,0.049,0.048,0.047]
|
COD
|
2012386
|
C4H18Cl4N2O2Pd2S2
|
data_[H28Pd4C8S4N4Cl8O4]
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
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 [7.4490]
_cell_length_b [8.9410]
_cell_length_c [11.9840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7PdC2SNCl2O]
_chemical_formula_sum '[H28 Pd4 C8 S4 N4 Cl8 O4]'
_cell_volume [797.8094]
_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 0.0526 0.1099 0.7065 1.0
H H1 4 0.1495 0.2369 0.2006 1.0
H H2 4 0.2068 0.6026 0.2985 1.0
H H3 4 0.2154 0.1296 0.6300 1.0
H H4 4 0.2378 0.1410 0.8609 1.0
Pd Pd5 4 0.3146 0.5588 0.5688 1.0
H H6 4 0.3753 0.5817 0.2270 1.0
H H7 4 0.4007 0.1610 0.7845 1.0
C C8 4 0.2890 0.1120 0.7924 1.0
C C9 4 0.3200 0.5540 0.2942 1.0
S S10 4 0.4609 0.6140 0.4108 1.0
N N11 4 0.1654 0.1578 0.6990 1.0
Cl Cl12 4 0.0806 0.7268 0.5263 1.0
Cl Cl13 4 0.2099 0.5063 0.7483 1.0
O O14 4 0.3120 0.0260 0.5091 1.0
]
|
[0.354,0.45,0.137,0.465,0.22,0.657,0.71,0.639,0.622,0.347,0.519,0.214,0.441,0.608,0.309,0.265,0.48,0.422,0.535,0.272,1.0,0.685,0.606,0.598,0.573,0.568,0.564,0.536,0.513,0.507,0.497,0.495,0.467,0.458,0.451,0.445,0.433,0.431,0.429,0.427]
|
COD
|
2011069
|
C12H8N2O4S2
|
data_[H32C48S8N8O16]
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 [C2/c]
_cell_length_a [7.1167]
_cell_length_b [14.1692]
_cell_length_c [12.6473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C6SNO2]
_chemical_formula_sum '[H32 C48 S8 N8 O16]'
_cell_volume [1272.5928]
_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 0.0376 0.3365 0.8510 1.0
H H1 8 0.0760 0.2226 0.5361 1.0
H H2 8 0.1709 0.3604 0.2173 1.0
H H3 8 0.2138 0.0255 0.8957 1.0
C C4 8 0.0035 0.2741 0.5078 1.0
C C5 8 0.0343 0.2820 0.1011 1.0
C C6 8 0.0640 0.3409 0.9254 1.0
C C7 8 0.1435 0.3560 0.1430 1.0
C C8 8 0.1712 0.4146 0.9686 1.0
C C9 8 0.2122 0.4233 0.0764 1.0
S S10 8 0.0739 0.1951 0.3214 1.0
N N11 8 0.2422 0.4858 0.8973 1.0
O O12 8 0.1805 0.0560 0.5637 1.0
O O13 8 0.2200 0.4722 0.8014 1.0
]
|
[0.312,0.547,0.522,0.169,0.847,0.526,0.417,0.646,0.562,0.937,0.924,0.461,0.214,0.91,0.657,0.56,0.65,0.718,0.382,0.59,1.0,0.679,0.421,0.307,0.305,0.264,0.227,0.203,0.191,0.166,0.136,0.132,0.127,0.122,0.119,0.115,0.105,0.102,0.101,0.1]
|
COD
|
2017958
|
C10H8MnO6
|
data_[Mn4H32C40O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [16.7686]
_cell_length_b [8.4646]
_cell_length_c [7.4464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH8(C5O3)2]
_chemical_formula_sum '[Mn4 H32 C40 O24]'
_cell_volume [1043.6558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0765 0.7500 1.0
H H1 8 0.0537 0.3945 0.5325 1.0
H H2 8 0.1311 0.4889 0.6315 1.0
H H3 8 0.1425 0.3276 0.5264 1.0
H H4 8 0.2488 0.1185 0.2742 1.0
C C5 8 0.1019 0.1311 0.1065 1.0
C C6 8 0.1084 0.3838 0.6008 1.0
C C7 8 0.1766 0.1959 0.0457 1.0
C C8 8 0.1771 0.2748 0.8798 1.0
C C9 8 0.2494 0.1723 0.1625 1.0
O O10 8 0.0330 0.1573 0.0145 1.0
O O11 8 0.1055 0.2966 0.7647 1.0
O O12 8 0.1104 0.0501 0.2496 1.0
]
|
[0.62,0.408,0.559,0.825,0.905,0.597,0.845,0.942,0.667,1.0,0.822,0.39,0.238,0.269,0.607,0.368,0.604,0.44,0.559,0.544,1.0,0.995,0.844,0.718,0.717,0.545,0.465,0.455,0.428,0.425,0.412,0.41,0.4,0.367,0.364,0.353,0.351,0.335,0.326,0.318]
|
COD
|
2232369
|
C8H12N4O4
|
data_[H24C16N8O8]
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 [5.0409]
_cell_length_b [8.3178]
_cell_length_c [12.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C2NO]
_chemical_formula_sum '[H24 C16 N8 O8]'
_cell_volume [509.0376]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0736 0.0213 0.8859 1.0
H H1 4 0.1561 0.0889 0.1107 1.0
H H2 4 0.2454 0.0678 0.6052 1.0
H H3 4 0.2776 0.6923 0.0469 1.0
H H4 4 0.3353 0.2251 0.8022 1.0
H H5 4 0.4726 0.6554 0.2344 1.0
C C6 4 0.1482 0.0559 0.2555 1.0
C C7 4 0.3792 0.1565 0.4991 1.0
C C8 4 0.3991 0.1643 0.3069 1.0
C C9 4 0.4432 0.6221 0.0724 1.0
N N10 4 0.0676 0.0393 0.1476 1.0
N N11 4 0.3412 0.0421 0.5638 1.0
O O12 4 0.0282 0.5126 0.8117 1.0
O O13 4 0.2805 0.2066 0.9967 1.0
]
|
[0.262,0.505,0.239,0.309,0.229,0.393,0.356,0.248,0.288,0.393,0.237,0.464,0.421,0.288,0.546,0.6,0.345,0.251,0.525,0.327,1.0,0.778,0.642,0.611,0.604,0.422,0.4,0.367,0.355,0.343,0.314,0.304,0.293,0.289,0.279,0.274,0.268,0.261,0.236,0.221]
|
COD
|
2017393
|
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_12_12_1]
_cell_length_a [4.8894]
_cell_length_b [12.4040]
_cell_length_c [13.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C10NO]
_chemical_formula_sum '[H36 C40 N4 O4]'
_cell_volume [794.2477]
_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 0.0410 0.5310 0.5660 1.0
H H1 4 0.1224 0.5609 0.0526 1.0
H H2 4 0.1310 0.0860 0.8520 1.0
H H3 4 0.1415 0.9137 0.5464 1.0
H H4 4 0.1570 0.3510 0.1540 1.0
H H5 4 0.1797 0.2828 0.9313 1.0
H H6 4 0.1947 0.1923 0.4681 1.0
H H7 4 0.2152 0.0351 0.6795 1.0
H H8 4 0.2431 0.6843 0.8349 1.0
C C9 4 0.0124 0.7543 0.2652 1.0
C C10 4 0.0428 0.9084 0.6069 1.0
C C11 4 0.0579 0.4772 0.7187 1.0
C C12 4 0.0850 0.9812 0.6881 1.0
C C13 4 0.0905 0.6101 0.1048 1.0
C C14 4 0.0938 0.1869 0.4082 1.0
C C15 4 0.1305 0.2604 0.3267 1.0
C C16 4 0.1438 0.3321 0.8795 1.0
C C17 4 0.2065 0.6744 0.2824 1.0
C C18 4 0.2454 0.6013 0.2003 1.0
N N19 4 0.0296 0.5546 0.6390 1.0
O O20 4 0.0086 0.3233 0.1526 1.0
]
|
[0.15,0.268,0.302,0.299,0.176,0.323,0.408,0.349,0.622,0.264,0.314,0.477,0.229,0.17,0.217,0.355,0.445,0.414,0.389,0.388,1.0,0.961,0.338,0.28,0.274,0.266,0.258,0.225,0.167,0.154,0.151,0.131,0.121,0.117,0.117,0.113,0.106,0.099,0.093,0.082]
|
COD
|
2222228
|
C9H8BrNO
|
data_[H32C36Br4N4O4]
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 [10.5134]
_cell_length_b [11.0926]
_cell_length_c [7.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9BrNO]
_chemical_formula_sum '[H32 C36 Br4 N4 O4]'
_cell_volume [876.0589]
_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 0.0007 0.6827 0.4285 1.0
H H1 4 0.0994 0.7150 0.9092 1.0
H H2 4 0.1312 0.6978 0.5733 1.0
H H3 4 0.1756 0.0438 0.5536 1.0
H H4 4 0.2097 0.1238 0.7275 1.0
H H5 4 0.3599 0.7290 0.0006 1.0
H H6 4 0.4258 0.2460 0.0306 1.0
H H7 4 0.4684 0.0460 0.6634 1.0
C C8 4 0.0914 0.7039 0.4486 1.0
C C9 4 0.0963 0.5246 0.2556 1.0
C C10 4 0.1988 0.0418 0.6827 1.0
C C11 4 0.2889 0.6265 0.3495 1.0
C C12 4 0.3207 0.5308 0.2494 1.0
C C13 4 0.3817 0.7080 0.4334 1.0
C C14 4 0.4463 0.5170 0.2306 1.0
C C15 4 0.4602 0.0991 0.1860 1.0
C C16 4 0.4907 0.1926 0.0858 1.0
Br Br17 4 0.2855 0.0794 0.2095 1.0
N N18 4 0.1565 0.6222 0.3498 1.0
O O19 4 0.0183 0.5009 0.7635 1.0
]
|
[0.212,0.177,0.263,0.192,0.438,0.713,0.674,0.346,0.202,0.319,0.39,0.374,0.685,0.4,0.466,0.477,0.532,0.544,0.729,0.57,1.0,0.997,0.916,0.554,0.464,0.435,0.42,0.406,0.402,0.376,0.354,0.341,0.319,0.283,0.283,0.278,0.261,0.231,0.229,0.226]
|
COD
|
2202247
|
C4H12Pb
|
data_[H96Pb8C32]
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
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.1725]
_cell_length_b [11.1725]
_cell_length_c [11.1725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [H12PbC4]
_chemical_formula_sum '[H96 Pb8 C32]'
_cell_volume [1394.6046]
_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 24 0.0363 0.0647 0.7965 1.0
H H1 24 0.0370 0.5390 0.1935 1.0
H H2 24 0.0382 0.2043 0.0675 1.0
H H3 24 0.1891 0.7079 0.2071 1.0
Pb Pb4 8 0.1280 0.6280 0.8720 1.0
C C5 24 0.0135 0.7439 0.9852 1.0
C C6 8 0.2414 0.7414 0.7586 1.0
]
|
[0.51,0.744,0.944,0.634,0.356,0.484,0.612,0.409,0.846,0.846,0.197,0.724,0.484,0.551,0.32,0.67,0.612,0.877,0.776,0.827,1.0,0.885,0.799,0.786,0.769,0.759,0.737,0.732,0.725,0.725,0.719,0.712,0.703,0.698,0.693,0.691,0.672,0.672,0.638,0.625]
|
COD
|
2012576
|
C9H6F3N
|
data_[H24C36N4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9085]
_cell_length_b [5.5168]
_cell_length_c [16.3659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9NF3]
_chemical_formula_sum '[H24 C36 N4 F12]'
_cell_volume [801.3023]
_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 0.0882 0.0904 0.7851 1.0
H H1 4 0.1766 0.2241 0.9545 1.0
H H2 4 0.2651 0.5975 0.0768 1.0
H H3 4 0.2966 0.6564 0.7763 1.0
H H4 4 0.3870 0.7130 0.4470 1.0
H H5 4 0.4183 0.0440 0.6328 1.0
C C6 4 0.1240 0.2201 0.1552 1.0
C C7 4 0.1489 0.2319 0.8180 1.0
C C8 4 0.1852 0.1388 0.2655 1.0
C C9 4 0.2021 0.1889 0.4187 1.0
C C10 4 0.2730 0.5677 0.8129 1.0
C C11 4 0.2922 0.5166 0.9680 1.0
C C12 4 0.3266 0.6452 0.9143 1.0
C C13 4 0.3513 0.5867 0.0804 1.0
C C14 4 0.4341 0.6840 0.6232 1.0
N N15 4 0.4979 0.5044 0.6565 1.0
F F16 4 0.0182 0.6421 0.4258 1.0
F F17 4 0.1180 0.0379 0.6448 1.0
F F18 4 0.2045 0.1387 0.1307 1.0
]
|
[0.557,0.409,0.325,0.449,0.585,0.989,0.608,0.409,0.451,0.215,0.849,0.308,0.614,0.397,0.301,0.811,0.565,0.767,0.897,0.215,1.0,0.634,0.483,0.378,0.325,0.324,0.291,0.241,0.226,0.221,0.176,0.152,0.147,0.136,0.131,0.127,0.119,0.111,0.11,0.104]
|
COD
|
2207020
|
C10H14N8NiO2
|
data_[Ni2H28C20N16O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3866]
_cell_length_b [7.3166]
_cell_length_c [8.0595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiH14C10(N4O)2]
_chemical_formula_sum '[Ni2 H28 C20 N16 O4]'
_cell_volume [729.2789]
_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 0.5000 1.0
H H1 8 0.1157 0.3972 0.8316 1.0
H H2 8 0.2060 0.1031 0.2170 1.0
H H3 4 0.1084 0.0000 0.0890 1.0
H H4 4 0.1180 0.5000 0.9960 1.0
H H5 4 0.2242 0.0000 0.7740 1.0
C C6 8 0.1139 0.3463 0.4220 1.0
C C7 4 0.1449 0.5000 0.9044 1.0
C C8 4 0.1813 0.0000 0.8455 1.0
C C9 4 0.1836 0.0000 0.1460 1.0
N N10 8 0.0994 0.2041 0.4706 1.0
N N11 4 0.1334 0.5000 0.3571 1.0
N N12 4 0.2372 0.0000 0.0204 1.0
O O13 4 0.0808 0.0000 0.7759 1.0
]
|
[0.321,0.455,0.366,0.429,0.567,0.664,0.622,0.317,0.366,0.265,0.402,0.804,0.569,0.571,0.6,0.482,0.958,0.696,0.524,0.628,1.0,0.759,0.747,0.743,0.654,0.636,0.626,0.618,0.501,0.5,0.485,0.46,0.459,0.449,0.443,0.355,0.337,0.323,0.316,0.301]
|
COD
|
2216492
|
C9H6Cl2N2O
|
data_[H24C36N8Cl8O4]
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 [10.3960]
_cell_length_b [10.3020]
_cell_length_c [9.2070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9N2Cl2O]
_chemical_formula_sum '[H24 C36 N8 Cl8 O4]'
_cell_volume [975.7377]
_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 0.0151 0.6109 0.8191 1.0
H H1 4 0.0314 0.6649 0.3256 1.0
H H2 4 0.1116 0.0459 0.0625 1.0
H H3 4 0.1437 0.0091 0.5747 1.0
H H4 4 0.3954 0.7432 0.8876 1.0
H H5 4 0.4699 0.7047 0.2628 1.0
C C6 4 0.0330 0.2065 0.1316 1.0
C C7 4 0.0428 0.1597 0.6353 1.0
C C8 4 0.1189 0.1359 0.0643 1.0
C C9 4 0.1378 0.0992 0.5721 1.0
C C10 4 0.2168 0.1938 0.9985 1.0
C C11 4 0.2250 0.1701 0.5042 1.0
C C12 4 0.3010 0.1083 0.9273 1.0
C C13 4 0.3640 0.5652 0.3462 1.0
C C14 4 0.3883 0.7009 0.3021 1.0
N N15 4 0.2688 0.5213 0.4048 1.0
N N16 4 0.4105 0.1406 0.8838 1.0
Cl Cl17 4 0.2619 0.7433 0.6691 1.0
Cl Cl18 4 0.3409 0.0854 0.4259 1.0
O O19 4 0.4532 0.0233 0.8282 1.0
]
|
[0.311,0.253,0.308,0.268,0.285,0.551,0.216,0.282,0.303,0.327,0.406,0.596,0.462,0.233,0.56,0.501,0.325,0.434,0.562,0.599,1.0,0.808,0.366,0.284,0.253,0.229,0.224,0.202,0.181,0.15,0.147,0.125,0.119,0.117,0.116,0.111,0.105,0.104,0.103,0.09]
|
COD
|
2211116
|
C21H9BF15P
|
data_[B6P6H54C126F90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1410]
_cell_length_b [12.1410]
_cell_length_c [24.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BPH9(C7F5)3]
_chemical_formula_sum '[B6 P6 H54 C126 F90]'
_cell_volume [3127.9429]
_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
[
B B0 6 0.0000 0.0000 0.3722 1.0
P P1 6 0.0000 0.0000 0.2881 1.0
H H2 18 0.0037 0.1303 0.2194 1.0
H H3 18 0.0637 0.2173 0.2722 1.0
H H4 18 0.0813 0.8717 0.7365 1.0
C C5 18 0.0046 0.8663 0.7418 1.0
C C6 18 0.0148 0.1996 0.4285 1.0
C C7 18 0.0247 0.6342 0.2207 1.0
C C8 18 0.0390 0.5465 0.7234 1.0
C C9 18 0.0465 0.8997 0.6088 1.0
C C10 18 0.0698 0.4805 0.7603 1.0
C C11 18 0.0853 0.5050 0.2931 1.0
F F12 18 0.0031 0.3001 0.8160 1.0
F F13 18 0.0053 0.1434 0.1114 1.0
F F14 18 0.0067 0.8031 0.0376 1.0
F F15 18 0.0108 0.7764 0.3385 1.0
F F16 18 0.0986 0.8739 0.4521 1.0
]
|
[0.837,0.71,0.921,0.84,0.627,0.696,0.872,0.619,0.723,0.963,0.588,0.599,0.379,0.594,0.378,0.635,0.222,0.796,0.624,0.514,1.0,0.86,0.829,0.714,0.574,0.482,0.475,0.471,0.466,0.464,0.462,0.441,0.382,0.374,0.351,0.348,0.324,0.297,0.283,0.278]
|
COD
|
2234419
|
C5H8N2O
|
data_[H16C10N4O2]
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 [5.8916]
_cell_length_b [6.4349]
_cell_length_c [9.1263]
_cell_angle_alpha [95.6590]
_cell_angle_beta [102.3790]
_cell_angle_gamma [109.8590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C5N2O]
_chemical_formula_sum '[H16 C10 N4 O2]'
_cell_volume [312.2700]
_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 0.0274 0.0279 0.7792 1.0
H H1 2 0.0590 0.4290 0.1380 1.0
H H2 2 0.1754 0.2688 0.8794 1.0
H H3 2 0.2342 0.0624 0.9297 1.0
H H4 2 0.2540 0.4910 0.2960 1.0
H H5 2 0.2582 0.8414 0.6344 1.0
H H6 2 0.4580 0.0266 0.3521 1.0
H H7 2 0.4593 0.8824 0.7888 1.0
C C8 2 0.1868 0.1281 0.8439 1.0
C C9 2 0.3045 0.2601 0.6177 1.0
C C10 2 0.3573 0.6700 0.1436 1.0
C C11 2 0.3844 0.1683 0.7531 1.0
C C12 2 0.4138 0.9453 0.7011 1.0
N N13 2 0.2126 0.5135 0.2028 1.0
N N14 2 0.2402 0.3275 0.5120 1.0
O O15 2 0.2940 0.6988 0.0129 1.0
]
|
[0.34,0.372,0.382,0.559,0.411,0.182,0.368,0.251,0.254,0.602,0.184,0.512,0.217,0.419,0.584,0.659,0.536,0.314,0.579,0.486,1.0,0.856,0.684,0.54,0.532,0.465,0.456,0.444,0.443,0.389,0.384,0.378,0.36,0.345,0.337,0.31,0.291,0.279,0.261,0.234]
|
COD
|
2022946
|
C8H18AuClN2O2
|
data_[H72Au4C32N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
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 [18.9504]
_cell_length_b [5.9216]
_cell_length_c [11.3049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18AuC8N2ClO2]
_chemical_formula_sum '[H72 Au4 C32 N8 Cl4 O8]'
_cell_volume [1152.2655]
_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 0.0480 0.3210 0.4170 1.0
H H1 8 0.0730 0.0359 0.3063 1.0
H H2 8 0.1144 0.3768 0.6399 1.0
H H3 8 0.1375 0.1952 0.9909 1.0
H H4 8 0.1424 0.2164 0.3613 1.0
H H5 8 0.1636 0.0077 0.6873 1.0
H H6 8 0.1667 0.4252 0.5620 1.0
H H7 8 0.1919 0.1549 0.9161 1.0
H H8 8 0.2341 0.1840 0.7393 1.0
Au Au9 4 0.0000 0.0000 0.0000 1.0
C C10 8 0.1130 0.1025 0.3867 1.0
C C11 8 0.1378 0.3070 0.5851 1.0
C C12 8 0.1675 0.0800 0.9679 1.0
C C13 8 0.1925 0.1201 0.6598 1.0
N N14 8 0.0752 0.2120 0.4641 1.0
Cl Cl15 4 0.0000 0.4081 0.7500 1.0
O O16 8 0.2267 0.0097 0.5843 1.0
]
|
[0.932,0.278,0.671,0.192,0.571,0.87,0.352,0.494,0.239,0.803,0.229,0.921,0.742,0.355,0.997,0.803,0.729,0.388,0.571,0.957,1.0,0.943,0.92,0.844,0.811,0.708,0.695,0.672,0.661,0.642,0.618,0.545,0.514,0.496,0.494,0.471,0.469,0.463,0.455,0.433]
|
COD
|
2211754
|
C4H14Br2N2
|
data_[H28C8Br4N4]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7107]
_cell_length_b [8.5491]
_cell_length_c [11.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C2BrN]
_chemical_formula_sum '[H28 C8 Br4 N4]'
_cell_volume [451.5819]
_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 0.2600 0.1475 0.5641 1.0
H H1 4 0.2630 0.0947 0.9659 1.0
H H2 4 0.2871 0.6663 0.3663 1.0
H H3 4 0.2971 0.2181 0.6817 1.0
H H4 4 0.3059 0.0145 0.0913 1.0
H H5 4 0.3227 0.7444 0.4927 1.0
H H6 4 0.4915 0.0970 0.6459 1.0
C C7 4 0.4044 0.0607 0.0263 1.0
C C8 4 0.4253 0.7000 0.4282 1.0
Br Br9 4 0.1137 0.0990 0.3386 1.0
N N10 4 0.3869 0.1784 0.6208 1.0
]
|
[0.267,0.323,0.259,0.453,0.289,0.471,0.305,0.424,0.392,0.247,0.541,0.421,0.455,0.645,0.409,0.542,0.563,0.446,0.354,0.578,1.0,0.824,0.676,0.636,0.611,0.559,0.558,0.498,0.481,0.451,0.375,0.345,0.334,0.334,0.332,0.328,0.327,0.32,0.311,0.296]
|
COD
|
1560971
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9500]
_cell_length_b [8.7560]
_cell_length_c [8.9900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1019.3779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2232 0.3102 1.0
P P1 8 0.1637 0.2642 0.9500 1.0
P P2 4 0.0000 0.1857 0.7462 1.0
P P3 4 0.1751 0.5000 0.5000 1.0
P P4 4 0.2049 0.0000 0.5000 1.0
O O5 8 0.0935 0.2868 0.8136 1.0
O O6 8 0.1140 0.2749 0.0931 1.0
O O7 8 0.1200 0.4183 0.3821 1.0
O O8 8 0.1514 0.0858 0.3833 1.0
O O9 8 0.2174 0.1083 0.9141 1.0
O O10 8 0.2451 0.3892 0.9177 1.0
O O11 4 0.0000 0.0336 0.8127 1.0
O O12 4 0.0000 0.2108 0.5851 1.0
]
|
[0.273,0.708,0.415,0.674,0.476,0.316,0.994,0.867,0.713,0.345,0.744,0.886,0.675,0.219,0.748,0.268,0.338,0.485,0.58,0.57,1.0,0.712,0.571,0.539,0.497,0.455,0.439,0.406,0.347,0.343,0.34,0.339,0.302,0.301,0.3,0.265,0.247,0.237,0.236,0.231]
|
COD
|
2233730
|
C36H26CoFeN6O13
|
data_[Fe2Co2H52.002C72N12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
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 [P622]
_cell_length_a [13.0560]
_cell_length_b [13.0560]
_cell_length_c [12.4800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [177]
_chemical_formula_structural [Fe2Co2H52.002C72N12O26]
_chemical_formula_sum '[Fe2 Co2 H52.002 C72 N12 O26]'
_cell_volume [1842.3218]
_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
[
Fe Fe0 2 0.3333 0.6667 0.0000 1.0
Co Co1 2 0.3333 0.6667 0.5000 1.0
H H2 12 0.0066 0.2648 0.2600 1.0
H H3 12 0.0577 0.4510 0.1965 1.0
H H4 12 0.0840 0.2488 0.4226 1.0
H H5 12 0.1817 0.5680 0.7054 1.0
H H6 6 0.0000 0.0562 0.5000 0.667
C C7 12 0.0579 0.3322 0.2986 1.0
C C8 12 0.0881 0.4424 0.2611 1.0
C C9 12 0.1049 0.3229 0.3950 1.0
C C10 12 0.1635 0.5396 0.3201 1.0
C C11 12 0.1824 0.4298 0.9473 1.0
C C12 12 0.1831 0.4240 0.4502 1.0
N N13 12 0.2130 0.5341 0.4131 1.0
O O14 12 0.1103 0.3369 0.9091 1.0
O O15 12 0.2125 0.5324 0.9123 1.0
O O16 2 0.0000 0.0000 0.4677 1.0
]
|
[0.174,0.314,0.174,0.498,0.392,0.417,0.443,0.262,0.303,0.536,0.798,0.72,0.584,0.614,0.544,0.656,0.855,0.704,0.739,0.355,1.0,0.682,0.676,0.509,0.487,0.484,0.414,0.411,0.407,0.369,0.361,0.36,0.322,0.317,0.311,0.267,0.241,0.218,0.184,0.172]
|
COD
|
2201785
|
C2H2KN5O2
|
data_[K4H8C8N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [7.9671]
_cell_length_b [4.8182]
_cell_length_c [16.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH2C2N5O2]
_chemical_formula_sum '[K4 H8 C8 N20 O8]'
_cell_volume [605.8053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2401 0.5839 0.2449 1.0
H H1 4 0.1503 0.6745 0.5127 1.0
H H2 4 0.4716 0.0348 0.5775 1.0
C C3 4 0.2270 0.5384 0.5446 1.0
C C4 4 0.4030 0.1883 0.5803 1.0
N N5 4 0.1644 0.1445 0.3866 1.0
N N6 4 0.2758 0.5141 0.6264 1.0
N N7 4 0.2994 0.1922 0.9284 1.0
N N8 4 0.3037 0.1622 0.0124 1.0
N N9 4 0.3902 0.2135 0.1497 1.0
O O10 4 0.0554 0.0459 0.4169 1.0
O O11 4 0.1502 0.0975 0.3107 1.0
]
|
[0.414,0.316,0.279,0.434,0.266,0.993,0.441,0.688,0.498,0.932,0.657,0.687,0.489,0.54,0.378,0.316,0.24,0.489,0.412,0.434,1.0,0.707,0.668,0.642,0.375,0.366,0.349,0.336,0.33,0.3,0.271,0.261,0.24,0.23,0.219,0.215,0.211,0.197,0.186,0.181]
|
COD
|
2211381
|
C12H16Cl2CuN8
|
data_[Cu4H64C48N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [13.6740]
_cell_length_b [9.1720]
_cell_length_c [14.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH16C12(N4Cl)2]
_chemical_formula_sum '[Cu4 H64 C48 N32 Cl8]'
_cell_volume [1650.4497]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.2500 0.5000 1.0
H H1 8 0.0041 0.3150 0.3812 1.0
H H2 8 0.0584 0.7384 0.4088 1.0
H H3 8 0.0855 0.4489 0.6661 1.0
H H4 8 0.1077 0.1019 0.5948 1.0
H H5 8 0.1354 0.1196 0.7671 1.0
H H6 8 0.1401 0.1562 0.2655 1.0
H H7 8 0.2035 0.2208 0.1401 1.0
H H8 8 0.2282 0.6021 0.4992 1.0
C C9 8 0.0108 0.4650 0.6268 1.0
C C10 8 0.0397 0.4045 0.4001 1.0
C C11 8 0.0677 0.3623 0.9142 1.0
C C12 8 0.1635 0.1548 0.6457 1.0
C C13 8 0.1779 0.1642 0.7406 1.0
C C14 8 0.2331 0.2486 0.2079 1.0
N N15 8 0.1476 0.4204 0.4574 1.0
N N16 8 0.1650 0.4380 0.9660 1.0
N N17 8 0.1963 0.2101 0.2783 1.0
N N18 8 0.2400 0.2319 0.6324 1.0
Cl Cl19 8 0.0645 0.0642 0.4105 1.0
]
|
[0.463,0.461,0.445,0.717,0.617,0.621,0.607,0.835,0.161,0.263,0.591,0.846,0.732,0.75,0.83,0.735,0.53,0.544,0.715,0.461,1.0,0.945,0.806,0.66,0.565,0.54,0.495,0.424,0.413,0.382,0.362,0.34,0.326,0.323,0.317,0.313,0.301,0.297,0.286,0.283]
|
COD
|
2240515
|
C12H12CdO6
|
data_[Cd4H48C48O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [5.3145]
_cell_length_b [11.9910]
_cell_length_c [19.7670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CdH12(C2O)6]
_chemical_formula_sum '[Cd4 H48 C48 O24]'
_cell_volume [1259.6752]
_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
[
Cd Cd0 4 0.0034 0.0000 0.5000 1.0
H H1 8 0.0538 0.2460 0.6311 1.0
H H2 8 0.0640 0.4170 0.0620 1.0
H H3 8 0.1894 0.4420 0.8411 1.0
H H4 8 0.2120 0.3260 0.0560 1.0
H H5 8 0.2472 0.8506 0.1769 1.0
H H6 4 0.0000 0.0608 0.2500 1.0
H H7 4 0.0000 0.4469 0.2500 1.0
C C8 8 0.0266 0.3224 0.6274 1.0
C C9 8 0.1520 0.3112 0.2930 1.0
C C10 8 0.1613 0.1960 0.2936 1.0
C C11 8 0.1643 0.3655 0.8375 1.0
C C12 8 0.1930 0.3841 0.5844 1.0
C C13 4 0.0000 0.1384 0.2500 1.0
C C14 4 0.0000 0.3693 0.2500 1.0
O O15 8 0.1598 0.1690 0.0454 1.0
O O16 8 0.2053 0.4898 0.5861 1.0
O O17 8 0.2094 0.3960 0.0493 1.0
]
|
[0.285,0.346,0.371,0.587,0.099,0.627,0.46,0.677,0.199,0.226,0.893,0.556,0.326,0.707,0.65,0.717,0.696,0.845,0.365,0.436,1.0,0.986,0.951,0.627,0.552,0.511,0.485,0.485,0.459,0.441,0.438,0.438,0.431,0.402,0.397,0.394,0.377,0.375,0.374,0.365]
|
COD
|
2227688
|
C9H9N3S
|
data_[H36C36S4N12]
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 [Pnma]
_cell_length_a [9.8790]
_cell_length_b [7.2157]
_cell_length_c [12.8900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H9C9SN3]
_chemical_formula_sum '[H36 C36 S4 N12]'
_cell_volume [918.8495]
_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 0.0258 0.6800 0.3264 0.5
H H1 8 0.0277 0.6221 0.3825 0.5
H H2 8 0.0299 0.6922 0.4503 0.5
H H3 8 0.0432 0.0791 0.1226 1.0
H H4 8 0.2416 0.5150 0.8813 1.0
H H5 8 0.2460 0.5887 0.1203 1.0
C C6 8 0.0432 0.5525 0.1215 1.0
C C7 8 0.0766 0.1534 0.8794 1.0
C C8 8 0.1620 0.6529 0.1208 1.0
C C9 4 0.0383 0.2500 0.3533 1.0
C C10 4 0.0609 0.7500 0.3857 1.0
C C11 4 0.2103 0.7500 0.3828 1.0
S S12 4 0.1196 0.7500 0.6827 1.0
N N13 8 0.2116 0.1001 0.8814 1.0
N N14 4 0.1521 0.2500 0.3793 1.0
]
|
[0.307,0.199,0.251,0.228,0.31,0.56,0.635,0.336,0.411,0.254,0.601,0.456,0.496,0.488,0.49,0.36,0.62,0.737,0.622,0.846,1.0,0.209,0.184,0.167,0.155,0.139,0.121,0.091,0.077,0.075,0.071,0.07,0.058,0.057,0.054,0.048,0.046,0.045,0.044,0.044]
|
COD
|
2234393
|
C10H10ClNO4
|
data_[H20C20N2Cl2O8]
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/m]
_cell_length_a [3.8932]
_cell_length_b [9.1841]
_cell_length_c [14.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C10NClO4]
_chemical_formula_sum '[H20 C20 N2 Cl2 O8]'
_cell_volume [529.5062]
_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 0.0214 0.0332 0.2053 1.0
H H1 4 0.0626 0.1353 0.5212 1.0
H H2 4 0.2080 0.5328 0.9423 1.0
H H3 4 0.3140 0.1680 0.3260 1.0
H H4 2 0.0200 0.2500 0.3440 1.0
H H5 2 0.4130 0.7500 0.2950 1.0
C C6 4 0.0243 0.6205 0.8248 1.0
C C7 4 0.1599 0.6203 0.9125 1.0
C C8 4 0.1966 0.1779 0.5682 1.0
C C9 4 0.3753 0.0740 0.6309 1.0
C C10 2 0.0427 0.2500 0.2176 1.0
C C11 2 0.2237 0.7500 0.9557 1.0
N N12 2 0.1795 0.2500 0.3112 1.0
Cl Cl13 2 0.3847 0.7500 0.0670 1.0
O O14 4 0.3335 0.5572 0.6159 1.0
O O15 4 0.4349 0.6194 0.3024 1.0
]
|
[0.314,0.28,0.345,0.529,0.383,0.199,0.359,0.267,0.225,0.3,0.351,0.592,0.569,0.533,0.546,0.215,0.399,0.267,0.571,0.545,1.0,0.726,0.306,0.298,0.234,0.19,0.18,0.152,0.148,0.142,0.14,0.111,0.107,0.107,0.107,0.105,0.098,0.096,0.095,0.091]
|
COD
|
2233036
|
C2H8Cl2CuN4
|
data_[Cu8H64C16N32Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [15.3480]
_cell_length_b [11.0890]
_cell_length_c [10.7290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH8C2(N2Cl)2]
_chemical_formula_sum '[Cu8 H64 C16 N32 Cl16]'
_cell_volume [1585.6569]
_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
[
Cu Cu0 8 0.0341 0.3941 0.4363 1.0
H H1 8 0.1062 0.0303 0.8545 1.0
H H2 8 0.1133 0.0496 0.7150 1.0
H H3 8 0.1180 0.1479 0.2713 1.0
H H4 8 0.1911 0.1110 0.1402 1.0
H H5 8 0.2079 0.4106 0.7167 1.0
H H6 8 0.2087 0.0669 0.8663 1.0
H H7 8 0.2164 0.1291 0.4166 1.0
H H8 8 0.2446 0.2186 0.2456 1.0
C C9 8 0.1482 0.0211 0.8123 1.0
C C10 8 0.2303 0.1339 0.2392 1.0
N N11 8 0.0438 0.4270 0.9648 1.0
N N12 8 0.0832 0.3553 0.9240 1.0
N N13 8 0.1205 0.2879 0.8866 1.0
N N14 8 0.1737 0.1071 0.3140 1.0
Cl Cl15 8 0.0367 0.1923 0.4622 1.0
Cl Cl16 8 0.1406 0.3942 0.3465 1.0
]
|
[0.26,0.471,0.586,0.988,0.531,0.8,0.565,0.451,0.538,0.43,0.955,0.188,0.559,0.671,0.383,0.359,0.75,0.212,0.806,0.642,1.0,0.232,0.225,0.195,0.188,0.168,0.151,0.146,0.138,0.138,0.106,0.105,0.102,0.097,0.092,0.087,0.084,0.08,0.068,0.066]
|
COD
|
2019641
|
Ge2InNaO6
|
data_[Na4In4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2215]
_cell_length_b [9.1814]
_cell_length_c [5.5931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaIn(GeO3)2]
_chemical_formula_sum '[Na4 In4 Ge8 O24]'
_cell_volume [501.6054]
_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 0.3041 0.2500 1.0
In In1 4 0.0000 0.1005 0.7500 1.0
Ge Ge2 8 0.2089 0.4092 0.7557 1.0
O O3 8 0.1122 0.0816 0.1420 1.0
O O4 8 0.1409 0.4816 0.9862 1.0
O O5 8 0.1433 0.2388 0.6705 1.0
]
|
[0.296,0.568,0.422,0.755,0.971,0.609,0.922,0.558,0.782,0.89,0.556,0.895,0.67,0.717,0.55,0.816,0.92,0.574,0.92,0.609,1.0,0.815,0.637,0.579,0.494,0.483,0.475,0.456,0.412,0.399,0.379,0.355,0.346,0.342,0.312,0.262,0.254,0.234,0.232,0.219]
|
COD
|
2312102
|
C4H4CdI2N2
|
data_[Cd4H16C16I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5740]
_cell_length_b [8.2979]
_cell_length_c [13.5363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CdH4C4(IN)2]
_chemical_formula_sum '[Cd4 H16 C16 I8 N8]'
_cell_volume [850.7334]
_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
[
Cd Cd0 4 0.2500 0.2500 0.2500 1.0
H H1 8 0.1537 0.2500 0.8605 1.0
H H2 8 0.2018 0.2500 0.4887 1.0
C C3 8 0.0901 0.2500 0.9193 1.0
C C4 8 0.1754 0.2500 0.0102 1.0
I I5 8 0.0000 0.0054 0.3249 1.0
N N6 8 0.0885 0.2500 0.0956 1.0
]
|
[0.465,0.574,0.617,0.539,0.292,0.714,0.748,0.836,0.826,0.813,0.875,0.8,0.462,0.817,0.3,0.249,0.548,0.761,0.537,0.707,1.0,0.933,0.622,0.612,0.512,0.494,0.456,0.415,0.353,0.349,0.308,0.266,0.248,0.239,0.191,0.186,0.141,0.131,0.109,0.108]
|
COD
|
2239306
|
C10H5ClO3
|
data_[H10C20Cl2O6]
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 [P-1]
_cell_length_a [6.5838]
_cell_length_b [6.9579]
_cell_length_c [10.2650]
_cell_angle_alpha [71.2200]
_cell_angle_beta [85.6400]
_cell_angle_gamma [69.2900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C10ClO3]
_chemical_formula_sum '[H10 C20 Cl2 O6]'
_cell_volume [416.0515]
_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 0.0557 0.6832 0.9418 1.0
H H1 2 0.0911 0.1694 0.8402 1.0
H H2 2 0.3357 0.6375 0.7877 1.0
H H3 2 0.3865 0.7119 0.3420 1.0
H H4 2 0.3869 0.1834 0.3594 1.0
C C5 2 0.0241 0.7020 0.8488 1.0
C C6 2 0.0504 0.7870 0.1993 1.0
C C7 2 0.0710 0.7599 0.3474 1.0
C C8 2 0.0736 0.2431 0.4240 1.0
C C9 2 0.1186 0.2214 0.5679 1.0
C C10 2 0.1382 0.7074 0.6217 1.0
C C11 2 0.1894 0.6761 0.7579 1.0
C C12 2 0.1898 0.2441 0.1963 1.0
C C13 2 0.2409 0.2179 0.3307 1.0
C C14 2 0.2686 0.7193 0.4018 1.0
Cl Cl15 2 0.3954 0.2093 0.0802 1.0
O O16 2 0.2032 0.7568 0.1258 1.0
O O17 2 0.2999 0.1926 0.6108 1.0
O O18 2 0.3092 0.6890 0.5344 1.0
]
|
[0.321,0.289,0.305,0.595,0.491,0.475,0.265,0.31,0.96,0.551,0.623,0.611,0.916,0.856,0.577,0.864,0.777,0.411,0.868,0.95,1.0,0.475,0.358,0.321,0.308,0.295,0.284,0.264,0.228,0.227,0.219,0.206,0.206,0.194,0.188,0.187,0.179,0.175,0.165,0.156]
|
COD
|
2201252
|
As3Cr2Na3O12
|
data_[Na24Cr16As24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1880]
_cell_length_b [12.1880]
_cell_length_c [12.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na3Cr2(AsO4)3]
_chemical_formula_sum '[Na24 Cr16 As24 O96]'
_cell_volume [1810.4950]
_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
[
Na Na0 24 0.0000 0.2500 0.1250 1.0
Cr Cr1 16 0.0000 0.0000 0.0000 1.0
As As2 24 0.0000 0.2500 0.3750 1.0
O O3 96 0.0382 0.0474 0.6519 1.0
]
|
[0.466,0.627,0.808,0.797,0.383,0.59,0.819,0.892,0.85,0.401,0.84,0.881,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.754,0.414,0.229,0.112,0.086,0.04,0.035,0.016,0.011,0.006,0.003,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2108910
|
C4H7N5O3
|
data_[H28C16N20O12]
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 [5.1216]
_cell_length_b [10.2236]
_cell_length_c [13.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [720.0991]
_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 0.0370 0.1722 0.5005 1.0
H H1 4 0.1860 0.0634 0.0566 1.0
H H2 4 0.2053 0.0762 0.7920 1.0
H H3 4 0.2255 0.5682 0.3058 1.0
H H4 4 0.3416 0.2187 0.3299 1.0
H H5 4 0.3443 0.5526 0.0950 1.0
H H6 4 0.4003 0.1541 0.1011 1.0
C C7 4 0.1087 0.7115 0.0374 1.0
C C8 4 0.3240 0.6429 0.0900 1.0
C C9 4 0.4770 0.5229 0.6302 1.0
C C10 4 0.4950 0.7334 0.1313 1.0
N N11 4 0.1399 0.6614 0.5488 1.0
N N12 4 0.2461 0.6480 0.8264 1.0
N N13 4 0.2921 0.0087 0.8166 1.0
N N14 4 0.3389 0.0760 0.0916 1.0
N N15 4 0.3806 0.6468 0.6050 1.0
O O16 4 0.0884 0.7378 0.7939 1.0
O O17 4 0.1671 0.5350 0.8237 1.0
O O18 4 0.4846 0.6734 0.8569 1.0
]
|
[0.218,0.352,0.206,0.445,0.364,0.195,0.442,0.24,0.452,0.564,0.417,0.632,0.426,0.597,0.535,0.644,0.433,0.526,0.299,0.646,1.0,0.414,0.408,0.37,0.362,0.317,0.295,0.291,0.266,0.249,0.243,0.218,0.208,0.166,0.163,0.161,0.139,0.136,0.134,0.133]
|
COD
|
2241204
|
NOP
|
data_[P4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.6135]
_cell_length_b [4.6135]
_cell_length_c [6.9991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P4 N4 O4]'
_cell_volume [148.9715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.0000 0.5000 1.0
N N1 8 0.1370 0.2500 0.6250 0.5
O O2 8 0.1370 0.2500 0.6250 0.5
]
|
[0.666,0.99,0.483,0.894,0.964,0.926,0.664,0.524,0.965,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.993,0.912,0.527,0.323,0.197,0.195,0.113,0.092,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2206624
|
C9H19NO
|
data_[H152C72N8O8]
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 [Cmce]
_cell_length_a [14.1490]
_cell_length_b [10.1346]
_cell_length_c [13.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H19C9NO]
_chemical_formula_sum '[H152 C72 N8 O8]'
_cell_volume [1918.7038]
_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 0.0728 0.0768 0.9138 1.0
H H1 16 0.0871 0.1899 0.2131 1.0
H H2 16 0.1132 0.1704 0.9966 1.0
H H3 16 0.1424 0.1797 0.7362 1.0
H H4 16 0.1546 0.0524 0.3392 1.0
H H5 16 0.1685 0.1032 0.4489 1.0
H H6 16 0.1794 0.1187 0.9112 1.0
H H7 16 0.2279 0.1645 0.3615 1.0
H H8 8 0.0000 0.0280 0.6200 1.0
H H9 8 0.0000 0.0689 0.7656 1.0
H H10 8 0.0000 0.1580 0.4548 1.0
C C11 16 0.0864 0.2302 0.7530 1.0
C C12 16 0.0908 0.2323 0.3630 1.0
C C13 16 0.1164 0.1471 0.9272 1.0
C C14 16 0.1676 0.1284 0.3797 1.0
C C15 8 0.0000 0.1505 0.7263 1.0
N N16 8 0.0000 0.1684 0.3914 1.0
O O17 8 0.0000 0.1175 0.6223 1.0
]
|
[0.239,0.239,0.244,0.296,0.449,0.609,0.446,0.488,0.446,0.679,0.393,0.623,0.401,0.282,0.852,0.894,0.512,0.477,0.488,0.579,1.0,0.965,0.395,0.369,0.314,0.261,0.226,0.194,0.179,0.157,0.149,0.141,0.134,0.134,0.124,0.122,0.109,0.109,0.109,0.106]
|
COD
|
2227540
|
C16H8F4I2N2S
|
data_[H32C64S4I8N8F16]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8040]
_cell_length_b [5.8290]
_cell_length_c [22.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C16SI2(NF2)2]
_chemical_formula_sum '[H32 C64 S4 I8 N8 F16]'
_cell_volume [1766.0851]
_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 0.0900 0.0242 0.7763 1.0
H H1 8 0.0905 0.4616 0.1455 1.0
H H2 8 0.1977 0.2373 0.7268 1.0
H H3 8 0.2032 0.2404 0.1028 1.0
C C4 8 0.0168 0.0980 0.9466 1.0
C C5 8 0.0460 0.1999 0.5181 1.0
C C6 8 0.0644 0.1036 0.4640 1.0
C C7 8 0.0779 0.2417 0.2158 1.0
C C8 8 0.1112 0.0326 0.2401 1.0
C C9 8 0.1121 0.3192 0.1635 1.0
C C10 8 0.1762 0.0926 0.7104 1.0
C C11 8 0.1787 0.1842 0.1379 1.0
S S12 4 0.0000 0.4266 0.2500 1.0
I I13 8 0.1601 0.2577 0.4101 1.0
N N14 8 0.2103 0.0202 0.6599 1.0
F F15 8 0.0292 0.1993 0.8934 1.0
F F16 8 0.0893 0.4003 0.5375 1.0
]
|
[0.424,0.675,0.511,0.191,0.27,0.984,0.376,0.794,0.541,0.289,0.617,0.611,0.584,0.387,0.662,0.75,0.363,0.541,0.653,0.427,1.0,0.934,0.518,0.508,0.424,0.404,0.389,0.369,0.353,0.323,0.319,0.286,0.278,0.272,0.251,0.239,0.234,0.234,0.23,0.226]
|
COD
|
2014521
|
C16H12CoN2O6
|
data_[Co2H24C32N4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.5951]
_cell_length_b [6.6087]
_cell_length_c [7.3635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH12C16(NO3)2]
_chemical_formula_sum '[Co2 H24 C32 N4 O12]'
_cell_volume [753.2840]
_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 0.1339 0.5326 0.4703 1.0
H H2 4 0.1452 0.5749 0.9550 1.0
H H3 4 0.2735 0.5406 0.6170 1.0
H H4 4 0.2860 0.5639 0.0914 1.0
H H5 4 0.4328 0.6360 0.4020 1.0
H H6 4 0.4553 0.6470 0.5940 1.0
C C7 4 0.0378 0.2233 0.3617 1.0
C C8 4 0.1260 0.2278 0.4496 1.0
C C9 4 0.1642 0.0871 0.9967 1.0
C C10 4 0.1713 0.0488 0.4864 1.0
C C11 4 0.2477 0.0829 0.0833 1.0
C C12 4 0.2549 0.0555 0.5693 1.0
C C13 4 0.2935 0.2399 0.6205 1.0
C C14 4 0.3832 0.2479 0.7183 1.0
N N15 4 0.0314 0.7231 0.2059 1.0
O O16 4 0.4065 0.0898 0.2955 1.0
O O17 4 0.4308 0.0915 0.7205 1.0
O O18 4 0.4379 0.7194 0.4963 1.0
]
|
[0.474,0.36,0.805,0.527,0.536,0.201,0.999,0.397,0.255,0.633,0.127,0.3,0.762,0.455,0.156,0.474,0.296,0.842,0.31,0.673,1.0,0.542,0.42,0.352,0.287,0.256,0.225,0.191,0.182,0.178,0.175,0.169,0.161,0.159,0.154,0.151,0.135,0.118,0.115,0.108]
|
COD
|
2234928
|
C14H12Br2N2Pb
|
data_[H48Pb4C56Br8N8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.3852]
_cell_length_b [11.8312]
_cell_length_c [7.4609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12PbC14(BrN)2]
_chemical_formula_sum '[H48 Pb4 C56 Br8 N8]'
_cell_volume [1501.0163]
_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 0.0598 0.3369 0.3730 1.0
H H1 8 0.1563 0.1390 0.1980 1.0
H H2 8 0.1743 0.4446 0.6030 1.0
H H3 8 0.1768 0.1235 0.0092 1.0
H H4 8 0.2345 0.3848 0.2230 1.0
H H5 8 0.2381 0.1849 0.1972 1.0
Pb Pb6 4 0.0000 0.1002 0.7500 1.0
C C7 8 0.0352 0.4068 0.3218 1.0
C C8 8 0.0374 0.3841 0.8270 1.0
C C9 8 0.0748 0.4889 0.9008 1.0
C C10 8 0.1450 0.2838 0.0439 1.0
C C11 8 0.1485 0.4866 0.0503 1.0
C C12 8 0.1822 0.1735 0.1184 1.0
C C13 8 0.1839 0.3861 0.1216 1.0
Br Br14 8 0.0971 0.1112 0.5129 1.0
N N15 8 0.0735 0.2838 0.8998 1.0
]
|
[0.674,0.286,0.442,0.411,0.507,0.495,0.782,0.674,0.551,0.287,0.705,0.278,0.743,0.56,0.76,0.618,0.404,0.58,0.849,0.689,1.0,0.485,0.412,0.351,0.346,0.338,0.32,0.304,0.303,0.301,0.295,0.27,0.246,0.243,0.24,0.224,0.213,0.206,0.204,0.198]
|
COD
|
2206101
|
C7H3N2NaO6
|
data_[Na3H9C21N6O18]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [10.7701]
_cell_length_b [10.7701]
_cell_length_c [6.3526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [NaH3C7(NO3)2]
_chemical_formula_sum '[Na3 H9 C21 N6 O18]'
_cell_volume [638.1483]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.1251 0.6667 1.0
H H1 6 0.1214 0.4247 0.4285 1.0
H H2 3 0.0000 0.6897 0.1667 1.0
C C3 6 0.0713 0.5707 0.3190 1.0
C C4 6 0.0727 0.4428 0.3229 1.0
C C5 3 0.0000 0.2002 0.1667 1.0
C C6 3 0.0000 0.3418 0.1667 1.0
C C7 3 0.0000 0.6034 0.1667 1.0
N N8 6 0.1480 0.6777 0.4846 1.0
O O9 6 0.0625 0.1790 0.3172 1.0
O O10 6 0.1639 0.7982 0.4607 1.0
O O11 6 0.1910 0.6418 0.6376 1.0
]
|
[0.429,0.458,0.636,0.369,0.666,0.997,0.565,0.319,0.863,0.496,0.704,0.322,0.957,0.798,0.66,0.211,0.753,0.417,0.319,0.945,1.0,0.966,0.964,0.904,0.867,0.867,0.826,0.82,0.684,0.668,0.641,0.636,0.549,0.536,0.535,0.532,0.518,0.513,0.506,0.488]
|
COD
|
2013430
|
C6H9Cl4N3Sn
|
data_[Sn4H36C24N12Cl16]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4800]
_cell_length_b [13.7830]
_cell_length_c [9.7580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnH9C6N3Cl4]
_chemical_formula_sum '[Sn4 H36 C24 N12 Cl16]'
_cell_volume [1409.5025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0526 0.7500 0.9919 1.0
H H1 8 0.0048 0.7157 0.4378 0.5
H H2 8 0.1038 0.7221 0.5557 0.5
H H3 8 0.1351 0.0087 0.2463 1.0
H H4 8 0.1429 0.7424 0.4055 0.5
H H5 8 0.2228 0.0320 0.1225 1.0
H H6 8 0.2390 0.0486 0.7252 1.0
C C7 8 0.0452 0.6367 0.4897 0.5
C C8 8 0.2103 0.5844 0.7987 1.0
C C9 8 0.2215 0.0133 0.2165 1.0
C C10 4 0.0761 0.7500 0.4709 1.0
N N11 8 0.0205 0.5570 0.5023 0.5
N N12 8 0.1589 0.6407 0.8627 1.0
Cl Cl13 8 0.0491 0.1203 0.8933 1.0
Cl Cl14 4 0.0926 0.2500 0.1934 1.0
Cl Cl15 4 0.2369 0.7500 0.1294 1.0
]
|
[0.8,0.188,0.123,0.248,0.582,0.602,0.482,0.542,0.387,0.236,0.515,0.503,0.446,0.813,0.73,0.225,0.526,0.7,0.819,0.402,1.0,0.884,0.869,0.858,0.852,0.73,0.71,0.71,0.681,0.667,0.667,0.651,0.65,0.644,0.641,0.633,0.611,0.591,0.584,0.583]
|
COD
|
2225436
|
C9H6Cl2N2O
|
data_[H24C36N8Cl8O4]
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 [3.8252]
_cell_length_b [21.6780]
_cell_length_c [11.0833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9N2Cl2O]
_chemical_formula_sum '[H24 C36 N8 Cl8 O4]'
_cell_volume [918.2367]
_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 0.2240 0.0740 0.9010 1.0
H H1 4 0.2684 0.5272 0.9136 1.0
H H2 4 0.3144 0.2319 0.5028 1.0
H H3 4 0.3186 0.5288 0.4414 1.0
H H4 4 0.3422 0.7354 0.0692 1.0
H H5 4 0.3572 0.2165 0.9055 1.0
C C6 4 0.0369 0.5600 0.7588 1.0
C C7 4 0.0869 0.5648 0.2912 1.0
C C8 4 0.0928 0.0461 0.3165 1.0
C C9 4 0.1429 0.0440 0.8467 1.0
C C10 4 0.1523 0.5155 0.8418 1.0
C C11 4 0.1651 0.6288 0.3285 1.0
C C12 4 0.1993 0.5179 0.3697 1.0
C C13 4 0.3637 0.6996 0.4395 1.0
C C14 4 0.4774 0.2408 0.9666 1.0
N N15 4 0.0709 0.6783 0.2678 1.0
N N16 4 0.3467 0.6404 0.4364 1.0
Cl Cl17 4 0.1238 0.6373 0.7899 1.0
Cl Cl18 4 0.2530 0.0992 0.4217 1.0
O O19 4 0.2054 0.7267 0.3426 1.0
]
|
[0.274,0.562,0.258,0.224,0.537,0.325,0.202,0.091,0.455,0.677,0.928,0.886,0.321,0.277,0.567,0.386,0.853,0.571,0.795,0.494,1.0,0.211,0.099,0.077,0.07,0.059,0.049,0.045,0.045,0.044,0.044,0.04,0.039,0.038,0.036,0.036,0.032,0.03,0.03,0.029]
|
COD
|
2208972
|
C18H20N2
|
data_[H40C36N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4713]
_cell_length_b [14.1328]
_cell_length_c [9.7942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9N]
_chemical_formula_sum '[H40 C36 N4]'
_cell_volume [724.9392]
_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 0.0362 0.0829 0.6902 1.0
H H1 4 0.1519 0.0701 0.8590 1.0
H H2 4 0.1752 0.6973 0.1607 1.0
H H3 4 0.2385 0.2013 0.4972 1.0
H H4 4 0.2423 0.5257 0.9934 1.0
H H5 4 0.2653 0.0101 0.7527 1.0
H H6 4 0.3512 0.1823 0.1730 1.0
H H7 4 0.3576 0.5689 0.4715 1.0
H H8 4 0.4115 0.5806 0.9095 1.0
H H9 4 0.4711 0.6871 0.6451 1.0
C C10 4 0.0082 0.1134 0.1202 1.0
C C11 4 0.0812 0.0402 0.2359 1.0
C C12 4 0.1098 0.0376 0.7667 1.0
C C13 4 0.1167 0.2475 0.5042 1.0
C C14 4 0.1285 0.7454 0.0902 1.0
C C15 4 0.1839 0.1828 0.1086 1.0
C C16 4 0.2361 0.6158 0.4766 1.0
C C17 4 0.3039 0.6861 0.5806 1.0
C C18 4 0.3789 0.5182 0.9465 1.0
N N19 4 0.2983 0.0497 0.3287 1.0
]
|
[0.327,0.419,0.325,0.2,0.253,0.238,0.475,0.781,0.684,0.426,0.349,0.567,0.427,0.319,0.644,0.666,0.95,0.678,0.4,0.427,1.0,0.371,0.355,0.296,0.294,0.239,0.196,0.176,0.147,0.146,0.129,0.124,0.114,0.113,0.111,0.11,0.11,0.105,0.095,0.094]
|
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