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
|
2201556
|
C18H18N4
|
data_[H72C72N16]
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 [Pbca]
_cell_length_a [8.7930]
_cell_length_b [9.3660]
_cell_length_c [17.8810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C9N2]
_chemical_formula_sum '[H72 C72 N16]'
_cell_volume [1472.5940]
_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 0.0000 0.0108 0.9212 1.0
H H1 8 0.0466 0.2442 0.6740 1.0
H H2 8 0.0892 0.6068 0.4655 1.0
H H3 8 0.1120 0.2331 0.3332 1.0
H H4 8 0.1444 0.6620 0.7476 1.0
H H5 8 0.1549 0.1877 0.9743 1.0
H H6 8 0.2244 0.0716 0.2525 1.0
H H7 8 0.2410 0.1418 0.5594 1.0
H H8 8 0.2492 0.5794 0.9273 1.0
C C9 8 0.0151 0.1495 0.6726 1.0
C C10 8 0.0355 0.5907 0.1215 1.0
C C11 8 0.0542 0.5086 0.4673 1.0
C C12 8 0.0801 0.1385 0.3320 1.0
C C13 8 0.0802 0.0524 0.6241 1.0
C C14 8 0.0986 0.5997 0.7812 1.0
C C15 8 0.1463 0.0417 0.2839 1.0
C C16 8 0.1909 0.0899 0.9725 1.0
C C17 8 0.2086 0.5647 0.0381 1.0
N N18 8 0.1199 0.6622 0.0675 1.0
N N19 8 0.1915 0.0654 0.5704 1.0
]
|
[0.21,0.299,0.226,0.248,0.481,0.316,0.25,0.427,0.536,0.163,0.529,0.342,0.291,0.46,0.404,0.352,0.238,0.419,0.448,0.157,1.0,0.98,0.804,0.546,0.287,0.281,0.251,0.246,0.185,0.17,0.164,0.16,0.159,0.142,0.133,0.133,0.125,0.115,0.11,0.104]
|
COD
|
2100662
|
C3H5Cl3
|
data_[H20C12Cl12]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1404]
_cell_length_b [11.3630]
_cell_length_c [10.6369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5(CCl)3]
_chemical_formula_sum '[H20 C12 Cl12]'
_cell_volume [573.9984]
_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 0.0010 0.0520 0.1770 1.0
H H1 4 0.0440 0.1790 0.0760 1.0
H H2 4 0.3900 0.2470 0.7310 1.0
H H3 4 0.4190 0.6390 0.0860 1.0
H H4 4 0.5000 0.7400 0.5390 1.0
C C5 4 0.1313 0.1301 0.1584 1.0
C C6 4 0.2597 0.2277 0.2597 1.0
C C7 4 0.4242 0.1870 0.4041 1.0
Cl Cl8 4 0.0217 0.6765 0.7468 1.0
Cl Cl9 4 0.2162 0.1045 0.4715 1.0
Cl Cl10 4 0.3992 0.0386 0.1426 1.0
]
|
[0.343,0.331,0.317,0.484,0.28,0.307,0.39,0.225,0.824,0.484,0.598,0.271,0.495,0.266,0.626,0.765,0.406,0.765,0.461,0.64,1.0,0.854,0.851,0.767,0.726,0.723,0.713,0.641,0.499,0.464,0.462,0.431,0.318,0.314,0.299,0.291,0.29,0.279,0.267,0.264]
|
COD
|
2213127
|
Cl5Cs3Zn
|
data_[Cs12Zn4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.2421]
_cell_length_b [9.2421]
_cell_length_c [14.4928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3ZnCl5]
_chemical_formula_sum '[Cs12 Zn4 Cl20]'
_cell_volume [1237.9230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1658 0.3342 0.5000 1.0
Cs Cs1 4 0.0000 0.0000 0.2500 1.0
Zn Zn2 4 0.0000 0.5000 0.2500 1.0
Cl Cl3 16 0.1392 0.3608 0.1577 1.0
Cl Cl4 4 0.0000 0.0000 0.0000 1.0
]
|
[0.808,0.559,0.876,0.686,0.411,0.44,0.653,0.952,0.469,0.632,0.727,0.882,0.881,0.949,0.676,0.97,0.421,0.752,0.894,0.911,1.0,0.924,0.813,0.797,0.791,0.789,0.767,0.755,0.752,0.694,0.639,0.596,0.595,0.569,0.474,0.452,0.437,0.394,0.358,0.326]
|
COD
|
2219690
|
C18H18Br2N2
|
data_[H36C36Br4N4]
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 [11.2612]
_cell_length_b [9.5213]
_cell_length_c [8.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9BrN]
_chemical_formula_sum '[H36 C36 Br4 N4]'
_cell_volume [872.5602]
_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 0.0920 0.5760 0.1110 1.0
H H1 4 0.1034 0.1640 0.6720 1.0
H H2 4 0.1110 0.5500 0.9470 1.0
H H3 4 0.1130 0.2000 0.4840 1.0
H H4 4 0.2760 0.1700 0.8410 1.0
H H5 4 0.3210 0.7270 0.4140 1.0
H H6 4 0.3220 0.0400 0.2910 1.0
H H7 4 0.4620 0.2400 0.0140 1.0
H H8 4 0.4700 0.5150 0.1300 1.0
C C9 4 0.0672 0.5093 0.0273 1.0
C C10 4 0.1305 0.1293 0.5806 1.0
C C11 4 0.3067 0.5918 0.6038 1.0
C C12 4 0.3150 0.1362 0.7606 1.0
C C13 4 0.3656 0.5190 0.7404 1.0
C C14 4 0.3686 0.6745 0.5085 1.0
C C15 4 0.4455 0.1171 0.8101 1.0
C C16 4 0.4900 0.5320 0.7818 1.0
C C17 4 0.4927 0.6861 0.5522 1.0
Br Br18 4 0.1366 0.5770 0.5463 1.0
N N19 4 0.2607 0.1086 0.6162 1.0
]
|
[0.197,0.249,0.287,0.225,0.207,0.628,0.691,0.398,0.177,0.469,0.494,0.438,0.264,0.321,0.398,0.56,0.367,0.392,0.542,0.837,1.0,0.54,0.493,0.395,0.361,0.357,0.355,0.345,0.341,0.34,0.331,0.301,0.296,0.288,0.273,0.271,0.25,0.25,0.25,0.246]
|
COD
|
2223705
|
C6H6CdN8O4
|
data_[Cd4H24C24N32O16]
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
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 [14.7500]
_cell_length_b [8.8570]
_cell_length_c [9.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH6C6(N2O)4]
_chemical_formula_sum '[Cd4 H24 C24 N32 O16]'
_cell_volume [1091.8591]
_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 0.0000 0.4644 0.7500 1.0
H H1 8 0.0418 0.0726 0.1669 1.0
H H2 8 0.1155 0.1969 0.2817 1.0
H H3 8 0.1923 0.3219 0.6668 1.0
C C4 8 0.0336 0.2715 0.0489 1.0
C C5 8 0.0901 0.1514 0.1768 1.0
C C6 8 0.2234 0.3887 0.7522 1.0
N N7 8 0.1611 0.0188 0.5519 1.0
N N8 8 0.1754 0.4710 0.8109 1.0
N N9 8 0.1763 0.0838 0.1651 1.0
N N10 8 0.2495 0.4487 0.4330 1.0
O O11 8 0.0323 0.3471 0.4344 1.0
O O12 8 0.0551 0.2805 0.9373 1.0
]
|
[0.664,0.877,0.637,0.802,0.677,0.363,0.387,0.787,0.535,0.621,0.626,0.995,0.467,0.406,0.794,0.63,0.481,0.68,0.756,0.888,1.0,0.985,0.932,0.927,0.848,0.815,0.794,0.781,0.696,0.685,0.673,0.648,0.646,0.639,0.636,0.631,0.626,0.573,0.557,0.556]
|
COD
|
2242145
|
C18H16N6O2
|
data_[H32C36N12O4]
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 [5.8663]
_cell_length_b [18.7539]
_cell_length_c [7.2943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9N3O]
_chemical_formula_sum '[H32 C36 N12 O4]'
_cell_volume [786.0822]
_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 0.0290 0.5834 0.1590 1.0
H H1 4 0.1023 0.1577 0.6746 1.0
H H2 4 0.1417 0.2199 0.1936 1.0
H H3 4 0.1487 0.6008 0.5506 1.0
H H4 4 0.3340 0.5969 0.4176 1.0
H H5 4 0.4208 0.0173 0.7912 1.0
H H6 4 0.4440 0.1742 0.4397 1.0
H H7 4 0.4611 0.2028 0.9508 1.0
C C8 4 0.0045 0.7403 0.3604 1.0
C C9 4 0.0300 0.6864 0.8726 1.0
C C10 4 0.1807 0.6165 0.4287 1.0
C C11 4 0.1942 0.0590 0.1857 1.0
C C12 4 0.1943 0.6970 0.4278 1.0
C C13 4 0.3536 0.0272 0.3541 1.0
C C14 4 0.4033 0.7302 0.5028 1.0
C C15 4 0.4112 0.6960 0.0087 1.0
C C16 4 0.4500 0.0107 0.6689 1.0
N N17 4 0.0037 0.5868 0.2799 1.0
N N18 4 0.2298 0.6534 0.9470 1.0
N N19 4 0.3017 0.0380 0.5223 1.0
O O20 4 0.2496 0.0598 0.0322 1.0
]
|
[0.362,0.201,0.365,0.57,0.633,0.727,0.204,0.407,0.314,0.362,0.619,0.972,0.241,0.407,0.963,0.503,0.491,0.568,0.282,0.901,1.0,0.821,0.658,0.516,0.504,0.486,0.48,0.458,0.435,0.415,0.414,0.408,0.402,0.394,0.352,0.331,0.318,0.314,0.284,0.282]
|
COD
|
2243665
|
Co12P7
|
data_[Co12P7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.2530]
_cell_length_b [8.2530]
_cell_length_c [3.2902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Co12P7]
_chemical_formula_sum '[Co12 P7]'
_cell_volume [194.0781]
_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 3 0.0153 0.2651 0.0000 1.0
Co Co1 3 0.1320 0.6234 0.0000 1.0
Co Co2 3 0.2135 0.2038 0.5000 1.0
Co Co3 3 0.5195 0.1363 0.5000 1.0
P P4 3 0.1656 0.4503 0.5000 1.0
P P5 3 0.4425 0.2809 0.0000 1.0
P P6 1 0.0000 0.0000 0.0000 1.0
]
|
[0.833,0.481,0.704,0.704,0.6,0.739,0.953,0.818,0.94,0.757,0.6,0.98,0.83,0.923,0.773,0.658,0.387,0.239,0.83,0.953,1.0,0.982,0.356,0.33,0.316,0.204,0.203,0.189,0.174,0.162,0.116,0.114,0.111,0.09,0.088,0.06,0.059,0.058,0.057,0.048]
|
COD
|
2222129
|
C12H10CuN4O8
|
data_[Cu2H20C24N8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3780]
_cell_length_b [7.5750]
_cell_length_c [13.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C12(NO2)4]
_chemical_formula_sum '[Cu2 H20 C24 N8 O16]'
_cell_volume [704.9878]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0356 0.5172 0.6781 1.0
H H2 4 0.0368 0.6005 0.2482 1.0
H H3 4 0.1476 0.1562 0.2275 1.0
H H4 4 0.3926 0.1358 0.9028 1.0
H H5 4 0.4180 0.6204 0.7914 1.0
C C6 4 0.0756 0.0580 0.2393 1.0
C C7 4 0.1998 0.5429 0.8326 1.0
C C8 4 0.3134 0.7205 0.0913 1.0
C C9 4 0.3177 0.6731 0.9861 1.0
C C10 4 0.3601 0.2144 0.0278 1.0
C C11 4 0.4448 0.7051 0.9359 1.0
N N12 4 0.1676 0.5712 0.9224 1.0
N N13 4 0.3674 0.6219 0.8396 1.0
O O14 4 0.1749 0.6540 0.1127 1.0
O O15 4 0.2546 0.2331 0.0778 1.0
O O16 4 0.3063 0.1289 0.9369 1.0
O O17 4 0.4425 0.6816 0.6519 1.0
]
|
[0.298,0.362,0.227,0.156,0.294,0.639,0.327,0.151,0.461,0.342,0.567,0.518,0.594,0.582,0.513,0.788,0.457,0.725,0.519,0.476,1.0,0.851,0.722,0.645,0.528,0.507,0.503,0.492,0.443,0.411,0.378,0.375,0.372,0.349,0.339,0.337,0.336,0.333,0.331,0.315]
|
COD
|
2108917
|
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 [5.0990]
_cell_length_b [10.1930]
_cell_length_c [13.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [702.1991]
_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 0.0524 0.1794 0.4917 1.0
H H1 4 0.1837 0.0661 0.0561 1.0
H H2 4 0.2096 0.0787 0.7937 1.0
H H3 4 0.2271 0.5667 0.3031 1.0
H H4 4 0.3407 0.5446 0.0857 1.0
H H5 4 0.3467 0.2114 0.3359 1.0
H H6 4 0.3956 0.1561 0.1035 1.0
C C7 4 0.1050 0.7160 0.0401 1.0
C C8 4 0.3220 0.6353 0.0854 1.0
C C9 4 0.4720 0.5210 0.6281 1.0
C C10 4 0.4890 0.7280 0.1268 1.0
N N11 4 0.1382 0.6594 0.5458 1.0
N N12 4 0.2470 0.6460 0.8256 1.0
N N13 4 0.2946 0.0097 0.8165 1.0
N N14 4 0.3354 0.0779 0.0919 1.0
N N15 4 0.3820 0.6466 0.6065 1.0
O O16 4 0.0842 0.7375 0.7931 1.0
O O17 4 0.1600 0.5350 0.8249 1.0
O O18 4 0.4827 0.6741 0.8565 1.0
]
|
[0.328,0.218,0.309,0.239,0.443,0.607,0.428,0.488,0.401,0.535,0.526,0.616,0.335,0.517,0.408,0.293,0.418,0.545,0.694,0.373,1.0,0.164,0.137,0.051,0.048,0.044,0.035,0.024,0.024,0.022,0.022,0.022,0.02,0.02,0.02,0.02,0.019,0.019,0.019,0.018]
|
COD
|
2200864
|
C9H10
|
data_[H40C36]
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 [5.7950]
_cell_length_b [7.8290]
_cell_length_c [16.5385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9]
_chemical_formula_sum '[H40 C36]'
_cell_volume [716.5983]
_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 0.0241 0.5192 0.2310 1.0
H H1 4 0.0611 0.2199 0.0175 1.0
H H2 4 0.1828 0.1382 0.5867 1.0
H H3 4 0.1955 0.0216 0.4116 1.0
H H4 4 0.2104 0.5167 0.3523 1.0
H H5 4 0.2322 0.5681 0.4508 1.0
H H6 4 0.2822 0.7033 0.6424 1.0
H H7 4 0.3287 0.1918 0.0795 1.0
H H8 4 0.4340 0.6618 0.0435 1.0
H H9 4 0.4970 0.2040 0.7153 1.0
C C10 4 0.0712 0.1560 0.1350 1.0
C C11 4 0.1271 0.0765 0.2865 1.0
C C12 4 0.1462 0.5716 0.3922 1.0
C C13 4 0.1687 0.2390 0.0749 1.0
C C14 4 0.2128 0.1575 0.2261 1.0
C C15 4 0.2576 0.0778 0.3716 1.0
C C16 4 0.4339 0.2391 0.2549 1.0
C C17 4 0.4341 0.7404 0.1602 1.0
C C18 4 0.4769 0.1603 0.3982 1.0
]
|
[0.26,0.25,0.212,0.31,0.51,0.42,0.486,0.548,0.277,0.757,0.521,0.546,0.88,0.305,0.502,0.637,0.91,0.367,0.551,0.538,1.0,0.59,0.547,0.406,0.399,0.344,0.331,0.318,0.281,0.254,0.245,0.24,0.229,0.218,0.206,0.197,0.196,0.192,0.18,0.173]
|
COD
|
2238074
|
Cr4Na7O32P9
|
data_[Na14Cr8P18O64]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [14.0580]
_cell_length_b [14.0580]
_cell_length_c [6.3103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na7Cr4P9O32]
_chemical_formula_sum '[Na14 Cr8 P18 O64]'
_cell_volume [1247.0880]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0141 0.5143 0.6753 0.5
Na Na1 8 0.0926 0.2565 0.8964 1.0
Na Na2 2 0.0000 0.0000 0.0000 1.0
Cr Cr3 8 0.1196 0.8099 0.6266 1.0
P P4 8 0.0545 0.2997 0.3979 1.0
P P5 8 0.1151 0.7512 0.1416 1.0
P P6 2 0.0000 0.0000 0.5000 1.0
O O7 8 0.0063 0.2492 0.5806 1.0
O O8 8 0.0120 0.7092 0.1892 1.0
O O9 8 0.0608 0.9369 0.6477 1.0
O O10 8 0.0696 0.4041 0.4309 1.0
O O11 8 0.1016 0.8086 0.9399 1.0
O O12 8 0.1404 0.8193 0.3190 1.0
O O13 8 0.1462 0.2514 0.3278 1.0
O O14 8 0.1660 0.6780 0.6196 1.0
]
|
[0.281,0.221,0.221,0.426,0.456,0.526,0.933,0.38,0.601,0.522,0.546,0.623,0.546,0.911,0.462,0.462,0.623,0.563,0.543,0.543,1.0,0.638,0.637,0.602,0.361,0.338,0.299,0.27,0.263,0.256,0.175,0.162,0.156,0.154,0.153,0.149,0.145,0.138,0.13,0.129]
|
COD
|
2230877
|
C6BrF4NO2
|
data_[C24Br4N4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6718]
_cell_length_b [10.9476]
_cell_length_c [12.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [C6BrN(OF2)2]
_chemical_formula_sum '[C24 Br4 N4 O8 F16]'
_cell_volume [761.5781]
_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
[
C C0 4 0.0498 0.0576 0.9342 1.0
C C1 4 0.0881 0.4442 0.5468 1.0
C C2 4 0.1105 0.0977 0.0374 1.0
C C3 4 0.1535 0.4029 0.4458 1.0
C C4 4 0.1671 0.9595 0.8882 1.0
C C5 4 0.2064 0.5426 0.5933 1.0
Br Br6 4 0.1617 0.6289 0.1224 1.0
N N7 4 0.1390 0.8813 0.3724 1.0
O O8 4 0.1075 0.8641 0.2755 1.0
O O9 4 0.1833 0.3518 0.9240 1.0
F F10 4 0.0004 0.1926 0.0842 1.0
F F11 4 0.0440 0.3073 0.3997 1.0
F F12 4 0.1066 0.9154 0.7909 1.0
F F13 4 0.1435 0.5853 0.6906 1.0
]
|
[0.363,0.299,0.299,0.465,0.263,0.263,0.398,0.447,0.365,0.333,0.398,0.569,0.623,0.623,0.569,0.333,0.804,0.878,0.477,0.519,1.0,0.922,0.908,0.405,0.386,0.357,0.329,0.311,0.3,0.293,0.283,0.277,0.272,0.27,0.267,0.264,0.262,0.262,0.254,0.253]
|
COD
|
2242087
|
C14H8Br2
|
data_[H32C56Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8400]
_cell_length_b [8.6112]
_cell_length_c [8.1418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7Br]
_chemical_formula_sum '[H32 C56 Br8]'
_cell_volume [1146.9017]
_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 0.0497 0.2398 0.1761 1.0
H H1 8 0.1600 0.1015 0.0860 1.0
H H2 8 0.2008 0.3517 0.7026 1.0
H H3 8 0.2348 0.1234 0.5758 1.0
C C4 8 0.0312 0.1442 0.2120 1.0
C C5 8 0.0402 0.1426 0.7314 1.0
C C6 8 0.0709 0.0016 0.1840 1.0
C C7 8 0.0955 0.2692 0.7492 1.0
C C8 8 0.1428 0.0062 0.1252 1.0
C C9 8 0.1667 0.2628 0.6935 1.0
C C10 8 0.1886 0.1255 0.6238 1.0
Br Br11 8 0.0882 0.4424 0.8924 1.0
]
|
[0.374,0.56,0.511,0.443,0.679,0.383,0.621,0.51,0.259,0.25,0.795,0.711,0.558,0.742,0.887,0.622,0.824,0.475,0.625,0.672,1.0,0.901,0.807,0.641,0.603,0.488,0.458,0.45,0.448,0.441,0.418,0.396,0.39,0.39,0.356,0.335,0.334,0.329,0.328,0.325]
|
COD
|
2231034
|
C7H9NO
|
data_[H36C28N4O4]
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 [4.7977]
_cell_length_b [6.2954]
_cell_length_c [21.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C7NO]
_chemical_formula_sum '[H36 C28 N4 O4]'
_cell_volume [653.4243]
_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 0.0020 0.4320 0.1955 1.0
H H1 4 0.0240 0.9390 0.8107 1.0
H H2 4 0.0385 0.6177 0.4930 1.0
H H3 4 0.0471 0.4853 0.8004 1.0
H H4 4 0.0527 0.3552 0.0867 1.0
H H5 4 0.0750 0.4028 0.5927 1.0
H H6 4 0.1667 0.6727 0.9775 1.0
H H7 4 0.1858 0.7617 0.1114 1.0
H H8 4 0.1890 0.8030 0.2632 1.0
C C9 4 0.0683 0.7381 0.4064 1.0
C C10 4 0.0769 0.6056 0.8873 1.0
C C11 4 0.1226 0.5967 0.4538 1.0
C C12 4 0.1240 0.2875 0.6219 1.0
C C13 4 0.1316 0.4641 0.8397 1.0
C C14 4 0.1913 0.7089 0.3485 1.0
C C15 4 0.2016 0.5758 0.9447 1.0
N N16 4 0.1520 0.8588 0.3008 1.0
O O17 4 0.1267 0.3716 0.6829 1.0
]
|
[0.275,0.259,0.263,0.24,0.225,0.308,0.39,0.449,0.368,0.515,0.401,0.538,0.347,0.847,0.181,0.549,0.888,0.838,0.454,0.586,1.0,0.77,0.692,0.629,0.522,0.351,0.35,0.341,0.305,0.226,0.224,0.222,0.2,0.192,0.191,0.188,0.187,0.179,0.175,0.172]
|
COD
|
2214423
|
CeMgZn2
|
data_[Ce4Mg4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0358]
_cell_length_b [7.0358]
_cell_length_c [7.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeMgZn2]
_chemical_formula_sum '[Ce4 Mg4 Zn8]'
_cell_volume [348.2896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 8 0.2500 0.2500 0.2500 1.0
]
|
[0.577,0.85,0.243,0.633,0.771,0.771,0.495,0.495,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.537,0.165,0.117,0.089,0.072,0.008,0.006,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2231146
|
C14H10Br2HgN4S2
|
data_[Hg4H40C56S8Br8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [16.3930]
_cell_length_b [12.4954]
_cell_length_c [9.7648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH10C14S2(BrN2)2]
_chemical_formula_sum '[Hg4 H40 C56 S8 Br8 N16]'
_cell_volume [1775.0949]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.2520 0.7500 1.0
H H1 8 0.0525 0.4713 0.3824 1.0
H H2 8 0.0657 0.0113 0.2598 1.0
H H3 8 0.1530 0.1236 0.1937 1.0
H H4 8 0.2442 0.1331 0.5625 1.0
H H5 8 0.2469 0.0486 0.0984 1.0
C C6 8 0.0306 0.4074 0.3266 1.0
C C7 8 0.0593 0.3058 0.3972 1.0
C C8 8 0.1000 0.0185 0.7142 1.0
C C9 8 0.1470 0.1656 0.6311 1.0
C C10 8 0.1537 0.0493 0.1790 1.0
C C11 8 0.2060 0.1018 0.5995 1.0
C C12 8 0.2083 0.0050 0.1218 1.0
S S13 8 0.1376 0.3050 0.5968 1.0
Br Br14 8 0.1278 0.3192 0.9979 1.0
N N15 8 0.0304 0.2153 0.3255 1.0
N N16 8 0.0935 0.1226 0.6882 1.0
]
|
[0.57,0.259,0.653,0.363,0.681,0.583,0.414,0.289,0.798,0.753,0.652,0.823,0.909,0.885,0.259,0.915,0.952,0.789,0.894,0.648,1.0,0.562,0.533,0.501,0.366,0.342,0.311,0.311,0.288,0.268,0.266,0.262,0.261,0.256,0.253,0.247,0.244,0.242,0.239,0.214]
|
COD
|
2216431
|
C10H8O3
|
data_[H32C40O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2290]
_cell_length_b [11.8750]
_cell_length_c [13.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C10O3]
_chemical_formula_sum '[H32 C40 O12]'
_cell_volume [817.2241]
_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 0.0029 0.9812 0.5685 1.0
H H1 4 0.0053 0.1411 0.8760 1.0
H H2 4 0.0156 0.8449 0.0286 1.0
H H3 4 0.0492 0.6035 0.7361 1.0
H H4 4 0.0588 0.2496 0.6191 1.0
H H5 4 0.1127 0.4973 0.1000 1.0
H H6 4 0.1610 0.1943 0.7863 1.0
H H7 4 0.1637 0.2535 0.0641 1.0
C C8 4 0.0029 0.6658 0.6934 1.0
C C9 4 0.0219 0.0483 0.3964 1.0
C C10 4 0.0515 0.6327 0.3659 1.0
C C11 4 0.0750 0.1044 0.3070 1.0
C C12 4 0.0767 0.8002 0.8841 1.0
C C13 4 0.1221 0.8563 0.9730 1.0
C C14 4 0.1438 0.2161 0.1257 1.0
C C15 4 0.1727 0.0696 0.4804 1.0
C C16 4 0.1994 0.7570 0.7032 1.0
C C17 4 0.2285 0.8167 0.7979 1.0
O O18 4 0.0817 0.5802 0.2743 1.0
O O19 4 0.1286 0.0223 0.5721 1.0
O O20 4 0.1981 0.6050 0.4330 1.0
]
|
[0.182,0.323,0.252,0.263,0.386,0.224,0.464,0.415,0.424,0.294,0.219,0.24,0.526,0.312,0.28,0.255,0.537,0.673,0.393,0.605,1.0,0.794,0.732,0.653,0.376,0.367,0.34,0.324,0.292,0.249,0.246,0.242,0.234,0.183,0.17,0.163,0.158,0.157,0.157,0.154]
|
COD
|
2020424
|
C9H24N2O5
|
data_[H96C36N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6114]
_cell_length_b [6.3184]
_cell_length_c [19.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H24C9N2O5]
_chemical_formula_sum '[H96 C36 N8 O20]'
_cell_volume [1239.7469]
_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 0.0637 0.0990 0.6231 1.0
H H1 8 0.0779 0.4616 0.9102 1.0
H H2 8 0.0885 0.1398 0.5447 1.0
H H3 8 0.1224 0.2966 0.4091 1.0
H H4 8 0.1310 0.4070 0.7928 1.0
H H5 8 0.1405 0.2310 0.0446 1.0
H H6 8 0.1426 0.2778 0.1273 1.0
H H7 8 0.1567 0.2880 0.6112 1.0
H H8 8 0.1580 0.3570 0.2922 1.0
H H9 8 0.1780 0.0730 0.8590 1.0
H H10 8 0.1874 0.5546 0.9760 1.0
H H11 8 0.2380 0.0110 0.2197 1.0
C C12 8 0.1279 0.1436 0.5968 1.0
C C13 8 0.1516 0.4407 0.4236 1.0
C C14 8 0.1966 0.2316 0.0944 1.0
C C15 8 0.2440 0.0057 0.1146 1.0
C C16 4 0.0000 0.0224 0.7500 1.0
N N17 8 0.1976 0.5035 0.8050 1.0
O O18 8 0.1084 0.0788 0.2721 1.0
O O19 8 0.2026 0.1198 0.9019 1.0
O O20 4 0.0000 0.2255 0.7500 1.0
]
|
[0.322,0.399,0.353,0.371,0.423,0.617,0.518,0.689,0.369,0.704,0.547,0.539,0.732,0.528,0.369,0.538,0.462,0.454,0.213,0.666,1.0,0.785,0.344,0.336,0.33,0.319,0.248,0.219,0.201,0.171,0.168,0.164,0.163,0.153,0.145,0.143,0.116,0.115,0.107,0.102]
|
COD
|
2216090
|
H4I3NPb
|
data_[H16Pb4I12N4]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3029]
_cell_length_b [4.7411]
_cell_length_c [17.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4PbI3N]
_chemical_formula_sum '[H16 Pb4 I12 N4]'
_cell_volume [844.4683]
_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 0.1290 0.1150 0.3260 1.0
H H1 4 0.0370 0.2500 0.3590 1.0
H H2 4 0.0480 0.2500 0.2850 1.0
Pb Pb3 4 0.1682 0.7500 0.0585 1.0
I I4 4 0.0239 0.7500 0.8836 1.0
I I5 4 0.1574 0.7500 0.4870 1.0
I I6 4 0.1907 0.2500 0.7141 1.0
N N7 4 0.0868 0.2500 0.3243 1.0
]
|
[0.191,0.87,0.302,0.449,0.924,0.899,0.387,0.468,0.918,0.356,0.703,0.483,0.952,0.416,0.433,0.41,0.437,0.457,0.531,0.405,1.0,0.586,0.572,0.532,0.427,0.415,0.402,0.379,0.358,0.303,0.289,0.284,0.282,0.272,0.27,0.259,0.255,0.242,0.219,0.212]
|
COD
|
2225899
|
C5H3ClN2O2
|
data_[H12C20N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6130]
_cell_length_b [12.2320]
_cell_length_c [7.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5N2ClO2]
_chemical_formula_sum '[H12 C20 N8 Cl4 O8]'
_cell_volume [631.5471]
_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 0.2730 0.0739 0.0130 1.0
H H1 4 0.2860 0.2407 0.4790 1.0
H H2 4 0.4570 0.0104 0.7060 1.0
C C3 4 0.3047 0.6288 0.0938 1.0
C C4 4 0.3124 0.7412 0.1233 1.0
C C5 4 0.3838 0.1133 0.1090 1.0
C C6 4 0.3885 0.2246 0.0896 1.0
C C7 4 0.4603 0.5641 0.2281 1.0
N N8 4 0.1363 0.5747 0.9240 1.0
N N9 4 0.4638 0.7119 0.7786 1.0
Cl Cl10 4 0.1321 0.6709 0.4544 1.0
O O11 4 0.0351 0.1075 0.6322 1.0
O O12 4 0.1778 0.0024 0.3536 1.0
]
|
[0.296,0.39,0.695,0.168,0.389,0.451,0.17,0.583,0.655,0.457,0.703,0.426,0.406,0.396,0.217,0.812,0.613,0.284,0.265,0.306,1.0,0.449,0.319,0.216,0.216,0.18,0.173,0.169,0.153,0.152,0.143,0.131,0.122,0.122,0.114,0.105,0.102,0.102,0.1,0.094]
|
COD
|
2215788
|
C4H12B2Br4N2
|
data_[B4H24C8Br8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1089]
_cell_length_b [8.7842]
_cell_length_c [6.9077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BH6C2Br2N]
_chemical_formula_sum '[B4 H24 C8 Br8 N4]'
_cell_volume [583.3283]
_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
[
B B0 4 0.1096 0.0000 0.5364 1.0
H H1 8 0.0387 0.3012 0.3349 1.0
H H2 8 0.0644 0.1731 0.8293 1.0
H H3 8 0.1199 0.2969 0.7227 1.0
C C4 8 0.0398 0.2347 0.6963 1.0
Br Br5 4 0.1719 0.0000 0.3111 1.0
Br Br6 4 0.2181 0.5000 0.1630 1.0
N N7 4 0.0000 0.1319 0.5000 1.0
]
|
[0.305,0.369,0.649,0.63,0.437,0.315,0.601,0.647,0.735,0.749,0.29,0.722,0.34,0.881,0.881,0.767,0.305,0.648,0.581,0.965,1.0,0.954,0.787,0.76,0.715,0.682,0.586,0.583,0.533,0.517,0.503,0.494,0.479,0.472,0.47,0.427,0.416,0.389,0.381,0.368]
|
COD
|
2224103
|
C14H10CuN2O8
|
data_[Cu1H10C14N2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6900]
_cell_length_b [9.9500]
_cell_length_c [10.2300]
_cell_angle_alpha [113.7700]
_cell_angle_beta [98.4300]
_cell_angle_gamma [97.8900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH10C14(NO4)2]
_chemical_formula_sum '[Cu1 H10 C14 N2 O8]'
_cell_volume [331.9288]
_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
[
Cu Cu0 1 0.0000 0.0000 0.5000 1.0
H H1 2 0.0420 0.6418 0.6453 1.0
H H2 2 0.0658 0.3392 0.9727 1.0
H H3 2 0.1664 0.4564 0.2135 1.0
H H4 2 0.2860 0.9029 0.1459 1.0
H H5 2 0.3946 0.8835 0.7539 1.0
C C6 2 0.0307 0.7076 0.9736 1.0
C C7 2 0.0943 0.6963 0.7466 1.0
C C8 2 0.2401 0.8519 0.0443 1.0
C C9 2 0.3045 0.8401 0.8113 1.0
C C10 2 0.3414 0.2770 0.7045 1.0
C C11 2 0.3846 0.9221 0.9633 1.0
C C12 2 0.4733 0.2586 0.5616 1.0
N N13 2 0.0353 0.3657 0.1713 1.0
O O14 2 0.1187 0.1618 0.6942 1.0
O O15 2 0.3199 0.6364 0.4391 1.0
O O16 2 0.3514 0.1270 0.4541 1.0
O O17 2 0.4569 0.3957 0.8144 1.0
]
|
[0.323,0.291,0.195,0.67,0.438,0.53,0.474,0.399,0.557,0.599,0.453,0.56,0.733,0.582,0.475,0.485,0.437,0.403,0.586,0.643,1.0,0.306,0.284,0.199,0.127,0.121,0.118,0.115,0.114,0.111,0.107,0.104,0.103,0.095,0.092,0.089,0.087,0.087,0.086,0.082]
|
COD
|
2219687
|
C6HBr5O
|
data_[H8C48Br40O8]
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 [C2/c]
_cell_length_a [32.3058]
_cell_length_b [3.9957]
_cell_length_c [16.1887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HC6Br5O]
_chemical_formula_sum '[H8 C48 Br40 O8]'
_cell_volume [1935.9261]
_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 0.2271 0.0357 0.7270 1.0
C C1 8 0.0860 0.3117 0.6945 1.0
C C2 8 0.1011 0.1584 0.6339 1.0
C C3 8 0.1166 0.4111 0.7773 1.0
C C4 8 0.1466 0.1043 0.6567 1.0
C C5 8 0.1620 0.3579 0.7996 1.0
C C6 8 0.1773 0.2022 0.7394 1.0
Br Br7 8 0.0244 0.3851 0.6649 1.0
Br Br8 8 0.0605 0.0205 0.5214 1.0
Br Br9 8 0.0968 0.3870 0.3613 1.0
Br Br10 8 0.1693 0.0998 0.0773 1.0
Br Br11 8 0.2048 0.4875 0.9108 1.0
O O12 8 0.2221 0.1577 0.7645 1.0
]
|
[0.283,0.363,0.801,0.952,0.131,0.708,0.596,0.66,0.683,0.264,0.618,0.824,0.818,0.674,0.218,0.848,0.708,0.858,0.363,0.554,1.0,0.645,0.286,0.263,0.227,0.21,0.176,0.155,0.152,0.149,0.148,0.14,0.129,0.128,0.118,0.108,0.103,0.102,0.094,0.094]
|
COD
|
2018267
|
C6H21B6CoN3O13
|
data_[Co8B48H168C48N24O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [15.2796]
_cell_length_b [15.2796]
_cell_length_c [15.2796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CoB6H21C6N3O13]
_chemical_formula_sum '[Co8 B48 H168 C48 N24 O104]'
_cell_volume [3567.2698]
_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
[
Co Co0 8 0.1311 0.1311 0.1311 1.0
B B1 24 0.1167 0.7166 0.6407 1.0
B B2 24 0.1709 0.2246 0.3089 1.0
H H3 24 0.0009 0.6962 0.6223 1.0
H H4 24 0.0019 0.7111 0.8290 1.0
H H5 24 0.0095 0.6642 0.4569 1.0
H H6 24 0.0106 0.0897 0.3044 1.0
H H7 24 0.0365 0.6539 0.3658 1.0
H H8 24 0.0458 0.7007 0.9215 1.0
H H9 24 0.0869 0.0916 0.3735 1.0
C C10 24 0.0037 0.2258 0.6095 1.0
C C11 24 0.0737 0.0880 0.3115 1.0
N N12 24 0.0037 0.1783 0.0987 1.0
O O13 24 0.0438 0.6814 0.6023 1.0
O O14 24 0.1123 0.7107 0.1915 1.0
O O15 24 0.1126 0.1600 0.2666 1.0
O O16 24 0.1244 0.1944 0.8264 1.0
O O17 8 0.2426 0.2426 0.2426 1.0
]
|
[0.259,0.397,0.515,0.439,0.324,0.29,0.52,0.619,0.483,0.224,0.274,0.304,0.52,0.65,0.386,0.658,0.529,0.619,0.554,0.474,1.0,0.608,0.526,0.495,0.483,0.463,0.372,0.357,0.326,0.317,0.285,0.283,0.266,0.252,0.248,0.23,0.202,0.196,0.192,0.191]
|
COD
|
2103330
|
C9H12O
|
data_[H48C36O4]
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 [P4_1]
_cell_length_a [9.8620]
_cell_length_b [9.8620]
_cell_length_c [8.2210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [H12C9O]
_chemical_formula_sum '[H48 C36 O4]'
_cell_volume [799.5666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0412 0.5221 0.9449 1.0
H H1 4 0.0481 0.0933 0.6180 1.0
H H2 4 0.0496 0.6904 0.4034 1.0
H H3 4 0.0646 0.7472 0.8906 1.0
H H4 4 0.0711 0.7709 0.7022 1.0
H H5 4 0.1449 0.1646 0.0687 1.0
H H6 4 0.1984 0.2557 0.5223 1.0
H H7 4 0.2512 0.3629 0.2013 1.0
H H8 4 0.2731 0.6355 0.0307 1.0
H H9 4 0.2858 0.4711 0.5620 1.0
H H10 4 0.2901 0.6819 0.6922 1.0
H H11 4 0.3974 0.5956 0.9219 1.0
C C12 4 0.0188 0.3412 0.8354 1.0
C C13 4 0.0668 0.2603 0.7102 1.0
C C14 4 0.0729 0.4694 0.8592 1.0
C C15 4 0.1231 0.7684 0.8009 1.0
C C16 4 0.1665 0.3091 0.6073 1.0
C C17 4 0.1738 0.5210 0.7577 1.0
C C18 4 0.2190 0.4389 0.6318 1.0
C C19 4 0.2338 0.6593 0.7866 1.0
C C20 4 0.3253 0.6599 0.9365 1.0
O O21 4 0.0115 0.1328 0.6941 1.0
]
|
[0.254,0.254,0.224,0.185,0.224,0.309,0.33,0.401,0.401,0.649,0.363,0.435,0.435,0.913,0.728,0.309,0.34,0.552,0.34,0.497,1.0,0.719,0.704,0.531,0.439,0.409,0.398,0.284,0.282,0.279,0.209,0.203,0.202,0.191,0.184,0.184,0.141,0.14,0.14,0.137]
|
COD
|
2203241
|
C8H8N2O
|
data_[H16C16N4O2]
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 [3.9750]
_cell_length_b [7.4170]
_cell_length_c [12.8200]
_cell_angle_alpha [76.3600]
_cell_angle_beta [88.5400]
_cell_angle_gamma [88.6200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C8N2O]
_chemical_formula_sum '[H16 C16 N4 O2]'
_cell_volume [367.1239]
_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 0.1218 0.8413 0.5608 1.0
H H1 2 0.1406 0.1674 0.9443 1.0
H H2 2 0.1491 0.3798 0.6815 1.0
H H3 2 0.1567 0.1138 0.8331 1.0
H H4 2 0.1739 0.2584 0.4800 1.0
H H5 2 0.1827 0.6455 0.5365 1.0
H H6 2 0.1834 0.9003 0.1011 1.0
H H7 2 0.3010 0.5970 0.0447 1.0
C C8 2 0.0193 0.1689 0.8803 1.0
C C9 2 0.0230 0.7234 0.5634 1.0
C C10 2 0.0231 0.4467 0.7222 1.0
C C11 2 0.0686 0.6339 0.1750 1.0
C C12 2 0.0736 0.3674 0.3227 1.0
C C13 2 0.2569 0.2712 0.2590 1.0
C C14 2 0.3569 0.3537 0.1505 1.0
C C15 2 0.3653 0.0812 0.3017 1.0
N N16 2 0.2477 0.5368 0.1151 1.0
N N17 2 0.4503 0.9334 0.3370 1.0
O O18 2 0.4752 0.7232 0.9095 1.0
]
|
[0.305,0.259,0.283,0.4,0.396,0.282,0.319,0.158,0.63,0.141,0.6,0.562,0.442,0.136,0.318,0.302,0.29,0.315,0.398,0.262,1.0,0.222,0.202,0.157,0.135,0.135,0.124,0.109,0.108,0.103,0.082,0.077,0.068,0.068,0.065,0.06,0.059,0.054,0.052,0.051]
|
COD
|
2011333
|
C16H32CdI10O8
|
data_[Cd8H256C128I80O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [10.9140]
_cell_length_b [21.7580]
_cell_length_c [32.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CdH32C16(I5O4)2]
_chemical_formula_sum '[Cd8 H256 C128 I80 O64]'
_cell_volume [7782.7373]
_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 0.0000 0.0000 0.0000 1.0
H H1 32 0.0085 0.1243 0.0932 1.0
H H2 32 0.0345 0.1995 0.7271 1.0
H H3 32 0.0389 0.1354 0.3202 1.0
H H4 32 0.0403 0.1334 0.7460 1.0
H H5 32 0.0449 0.1276 0.1846 1.0
H H6 32 0.0708 0.0595 0.0953 1.0
H H7 32 0.1055 0.1472 0.0349 1.0
H H8 32 0.1232 0.1464 0.9615 1.0
C C9 32 0.0149 0.1656 0.2630 1.0
C C10 32 0.0370 0.0899 0.0769 1.0
C C11 32 0.0896 0.1423 0.2963 1.0
C C12 32 0.1168 0.1388 0.2003 1.0
I I13 32 0.0175 0.0625 0.4142 1.0
I I14 32 0.0519 0.2197 0.4128 1.0
I I15 16 0.0000 0.2203 0.5000 1.0
O O16 32 0.0665 0.0632 0.9445 1.0
O O17 32 0.0864 0.1865 0.2284 1.0
]
|
[0.597,0.428,0.767,0.618,0.95,0.366,0.87,0.586,0.681,0.366,0.767,0.866,0.277,0.334,0.29,0.573,0.87,0.502,0.658,0.539,1.0,0.968,0.773,0.756,0.74,0.691,0.497,0.492,0.446,0.423,0.418,0.377,0.374,0.362,0.355,0.335,0.333,0.328,0.276,0.255]
|
COD
|
2224783
|
C5H8IN3
|
data_[H32C20I4N12]
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 [P2_1/c]
_cell_length_a [6.9759]
_cell_length_b [13.2966]
_cell_length_c [10.8041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5IN3]
_chemical_formula_sum '[H32 C20 I4 N12]'
_cell_volume [775.9619]
_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 0.0950 0.6380 0.5650 1.0
H H1 4 0.1580 0.5990 0.4670 1.0
H H2 4 0.1898 0.0989 0.4645 1.0
H H3 4 0.2374 0.2137 0.5214 1.0
H H4 4 0.3305 0.0405 0.3320 1.0
H H5 4 0.3868 0.7066 0.4126 1.0
H H6 4 0.4324 0.1288 0.6402 1.0
H H7 4 0.4553 0.5692 0.2613 1.0
C C8 4 0.2840 0.7357 0.5513 1.0
C C9 4 0.3165 0.1506 0.5284 1.0
C C10 4 0.4057 0.7476 0.9871 1.0
C C11 4 0.4310 0.0987 0.3643 1.0
C C12 4 0.4419 0.6169 0.1907 1.0
I I13 4 0.1241 0.0775 0.7994 1.0
N N14 4 0.1503 0.6520 0.5128 1.0
N N15 4 0.2988 0.6982 0.1511 1.0
N N16 4 0.4530 0.1666 0.4668 1.0
]
|
[0.235,0.316,0.321,0.39,0.505,0.618,0.264,0.315,0.486,0.568,0.47,0.552,0.769,0.449,0.312,0.279,0.351,0.745,0.415,0.464,1.0,0.986,0.915,0.801,0.763,0.755,0.699,0.695,0.671,0.638,0.635,0.618,0.605,0.593,0.592,0.568,0.532,0.528,0.525,0.52]
|
COD
|
2017880
|
O11SrV6
|
data_[Sr2V12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7702]
_cell_length_b [5.7702]
_cell_length_c [13.0784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [SrV6O11]
_chemical_formula_sum '[Sr2 V12 O22]'
_cell_volume [377.1091]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.2537 1.0
V V1 6 0.0102 0.5051 0.0000 1.0
V V2 2 0.0000 0.0000 0.1447 1.0
V V3 2 0.0000 0.0000 0.3523 1.0
V V4 2 0.3333 0.6667 0.7441 1.0
O O5 6 0.1529 0.3057 0.7507 1.0
O O6 6 0.1737 0.3474 0.0836 1.0
O O7 6 0.1737 0.3474 0.4203 1.0
O O8 2 0.3333 0.6667 0.5882 1.0
O O9 2 0.3333 0.6667 0.9074 1.0
]
|
[0.717,0.621,0.621,0.625,0.625,0.999,0.999,0.363,0.303,0.303,0.377,0.363,0.377,0.428,0.428,0.344,0.463,0.463,0.624,0.895,1.0,0.691,0.651,0.507,0.501,0.446,0.428,0.283,0.281,0.275,0.269,0.269,0.262,0.215,0.212,0.211,0.209,0.202,0.195,0.19]
|
COD
|
2016573
|
C4H12BaO7
|
data_[Ba4H48C16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0200]
_cell_length_b [7.4892]
_cell_length_c [9.1211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaH12C4O7]
_chemical_formula_sum '[Ba4 H48 C16 O28]'
_cell_volume [1005.6042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1616 0.0000 0.9023 1.0
H H1 8 0.0099 0.4496 0.7827 0.5
H H2 8 0.0190 0.3797 0.6906 0.5
H H3 8 0.0255 0.4301 0.6243 0.5
H H4 8 0.0415 0.2660 0.0330 0.5
H H5 8 0.0541 0.0930 0.2550 0.5
H H6 8 0.0840 0.1540 0.1630 0.5
H H7 8 0.1303 0.3010 0.1400 1.0
H H8 8 0.1694 0.4295 0.4662 0.5
H H9 8 0.2099 0.3797 0.5214 0.5
H H10 8 0.2327 0.0497 0.4005 0.5
H H11 4 0.0420 0.0000 0.3781 1.0
C C12 4 0.0396 0.5000 0.7193 1.0
C C13 4 0.1413 0.5000 0.8142 1.0
C C14 4 0.2239 0.5000 0.5024 1.0
C C15 4 0.2370 0.0000 0.6229 1.0
O O16 8 0.0921 0.2198 0.0933 1.0
O O17 8 0.1820 0.3532 0.8542 1.0
O O18 4 0.0308 0.0000 0.2786 1.0
O O19 4 0.1529 0.0000 0.5848 1.0
O O20 4 0.2069 0.5000 0.2300 1.0
]
|
[0.268,0.647,0.657,0.414,0.55,0.706,0.862,0.717,0.339,0.557,0.51,0.761,0.709,0.117,0.346,0.721,0.639,0.974,0.864,0.609,1.0,0.648,0.586,0.58,0.562,0.474,0.464,0.402,0.379,0.375,0.374,0.343,0.324,0.323,0.314,0.301,0.275,0.272,0.263,0.263]
|
COD
|
2219327
|
C14H14O2
|
data_[H56C56O8]
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 [P4_12_12]
_cell_length_a [7.3931]
_cell_length_b [7.3931]
_cell_length_c [20.1623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H7C7O]
_chemical_formula_sum '[H56 C56 O8]'
_cell_volume [1102.0206]
_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 0.0207 0.8226 0.5800 1.0
H H1 8 0.0612 0.7939 0.0814 1.0
H H2 8 0.0792 0.4093 0.0105 1.0
H H3 8 0.1171 0.6292 0.7180 1.0
H H4 8 0.1285 0.6442 0.1331 1.0
H H5 8 0.1627 0.6753 0.8877 1.0
H H6 8 0.2031 0.7347 0.3923 1.0
C C7 8 0.0152 0.8521 0.7638 1.0
C C8 8 0.0244 0.6697 0.7471 1.0
C C9 8 0.0450 0.5995 0.5221 1.0
C C10 8 0.0920 0.1193 0.6915 1.0
C C11 8 0.1042 0.7352 0.5640 1.0
C C12 8 0.1395 0.7711 0.1197 1.0
C C13 8 0.2147 0.2450 0.6671 1.0
O O14 8 0.0863 0.8853 0.1734 1.0
]
|
[0.279,0.165,0.239,0.333,0.272,0.31,0.351,0.606,0.285,0.299,0.441,0.558,0.545,0.44,0.198,0.478,0.272,0.837,0.43,0.39,1.0,0.556,0.514,0.41,0.335,0.308,0.206,0.201,0.189,0.174,0.17,0.147,0.143,0.143,0.119,0.118,0.114,0.111,0.103,0.1]
|
COD
|
2239749
|
H4I2O12Pb3
|
data_[Pb12I8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9653]
_cell_length_b [9.2113]
_cell_length_c [12.8052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pb3(IO6)2]
_chemical_formula_sum '[Pb12 I8 O48]'
_cell_volume [1037.9028]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.1219 0.1304 0.1190 1.0
Pb Pb1 4 0.2569 0.5190 0.0154 1.0
Pb Pb2 4 0.3751 0.1313 0.8813 1.0
I I3 4 0.0067 0.2331 0.3605 1.0
I I4 4 0.4981 0.7474 0.3573 1.0
O O5 4 0.0343 0.1668 0.5015 1.0
O O6 4 0.0389 0.7078 0.7811 1.0
O O7 4 0.1058 0.0954 0.9090 1.0
O O8 4 0.1088 0.5549 0.1797 1.0
O O9 4 0.1831 0.6900 0.6159 1.0
O O10 4 0.1842 0.1429 0.3433 1.0
O O11 4 0.3144 0.6562 0.3828 1.0
O O12 4 0.3161 0.1740 0.6618 1.0
O O13 4 0.3854 0.6088 0.7830 1.0
O O14 4 0.4052 0.0832 0.0785 1.0
O O15 4 0.4753 0.6474 0.2206 1.0
O O16 4 0.4802 0.1609 0.5121 1.0
]
|
[0.644,0.298,0.652,0.505,0.69,0.315,0.593,0.412,0.413,0.261,0.311,0.362,0.988,0.971,0.384,0.933,0.313,0.884,0.369,0.619,1.0,0.921,0.782,0.737,0.602,0.574,0.565,0.562,0.558,0.552,0.528,0.526,0.524,0.446,0.431,0.429,0.428,0.424,0.417,0.414]
|
COD
|
2015204
|
C16H14N4O6
|
data_[H56C64N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9590]
_cell_length_b [10.6910]
_cell_length_c [12.2570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C8N2O3]
_chemical_formula_sum '[H56 C64 N16 O24]'
_cell_volume [1514.1991]
_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 0.0750 0.3190 0.5410 1.0
H H1 8 0.1051 0.1183 0.4622 1.0
H H2 8 0.1121 0.4868 0.4302 1.0
H H3 8 0.1381 0.0998 0.1135 1.0
H H4 8 0.1573 0.0905 0.2933 1.0
H H5 8 0.1609 0.4683 0.2587 1.0
H H6 8 0.1964 0.1536 0.0242 1.0
C C7 8 0.0207 0.2712 0.7000 1.0
C C8 8 0.0218 0.1346 0.6977 1.0
C C9 8 0.1172 0.1893 0.4200 1.0
C C10 8 0.1208 0.4062 0.4009 1.0
C C11 8 0.1475 0.1723 0.3196 1.0
C C12 8 0.1501 0.3956 0.2994 1.0
C C13 8 0.1636 0.2771 0.2575 1.0
C C14 8 0.1953 0.2690 0.1455 1.0
N N15 8 0.1046 0.3042 0.4590 1.0
N N16 8 0.1762 0.1603 0.0910 1.0
O O17 8 0.0472 0.3569 0.6386 1.0
O O18 8 0.0476 0.0549 0.6350 1.0
O O19 8 0.2372 0.3618 0.1103 1.0
]
|
[0.789,0.994,0.994,0.678,0.985,0.983,0.531,0.949,0.979,0.936,0.914,0.335,0.799,0.463,0.514,0.568,0.98,0.92,0.867,0.344,1.0,0.669,0.59,0.573,0.534,0.516,0.501,0.465,0.445,0.395,0.391,0.386,0.385,0.371,0.365,0.365,0.359,0.358,0.355,0.352]
|
COD
|
2209971
|
C6H6N4O
|
data_[H24C24N16O4]
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 [8.3642]
_cell_length_b [12.0104]
_cell_length_c [7.6033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6N4O]
_chemical_formula_sum '[H24 C24 N16 O4]'
_cell_volume [747.6937]
_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 0.0987 0.0404 0.3260 1.0
H H1 4 0.2137 0.0393 0.5169 1.0
H H2 4 0.3240 0.7323 0.3864 1.0
H H3 4 0.3282 0.5911 0.3753 1.0
H H4 4 0.4839 0.6648 0.3118 1.0
H H5 4 0.4864 0.6695 0.5139 1.0
C C6 4 0.0245 0.7254 0.0652 1.0
C C7 4 0.1270 0.2439 0.8975 1.0
C C8 4 0.1592 0.1294 0.8808 1.0
C C9 4 0.2087 0.0561 0.3911 1.0
C C10 4 0.2457 0.1790 0.3716 1.0
C C11 4 0.3227 0.5143 0.8235 1.0
N N12 4 0.1492 0.7004 0.0365 1.0
N N13 4 0.1880 0.0369 0.8648 1.0
N N14 4 0.4040 0.6663 0.3951 1.0
N N15 4 0.4135 0.5681 0.7687 1.0
O O16 4 0.3796 0.2072 0.3369 1.0
]
|
[0.203,0.211,0.499,0.5,0.256,0.33,0.387,0.332,0.325,0.491,0.293,0.571,0.543,0.622,0.693,0.518,0.545,0.241,0.406,0.265,1.0,0.876,0.801,0.63,0.595,0.444,0.434,0.409,0.387,0.333,0.321,0.32,0.306,0.282,0.277,0.276,0.261,0.258,0.254,0.253]
|
COD
|
2203016
|
C12H14CoN8O2
|
data_[Co2H28C24N16O4]
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 [C2/m]
_cell_length_a [15.4200]
_cell_length_b [7.2200]
_cell_length_c [6.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH14C12(N4O)2]
_chemical_formula_sum '[Co2 H28 C24 N16 O4]'
_cell_volume [712.5662]
_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 0.0000 0.0000 0.5000 1.0
H H1 8 0.1077 0.1092 0.0378 1.0
H H2 8 0.1476 0.3906 0.7373 1.0
H H3 8 0.2268 0.1091 0.3338 1.0
H H4 4 0.1880 0.5000 0.0880 1.0
C C5 8 0.0545 0.3484 0.2916 1.0
C C6 4 0.1462 0.0000 0.0505 1.0
C C7 4 0.1855 0.5000 0.7940 1.0
C C8 4 0.1859 0.0000 0.8873 1.0
C C9 4 0.2281 0.0000 0.2534 1.0
N N10 8 0.0315 0.2089 0.3290 1.0
N N11 4 0.0844 0.5000 0.2424 1.0
N N12 4 0.2219 0.5000 0.0201 1.0
O O13 4 0.1426 0.0000 0.6958 1.0
]
|
[0.716,0.388,0.455,0.636,0.683,0.43,0.862,0.503,0.351,0.929,0.486,0.742,0.967,0.837,0.717,0.46,0.615,0.607,0.572,0.64,1.0,0.873,0.694,0.589,0.577,0.42,0.366,0.355,0.322,0.31,0.299,0.284,0.28,0.243,0.239,0.226,0.218,0.218,0.205,0.19]
|
COD
|
2243382
|
C14H16Cl4Cu2N4
|
data_[Cu2H16C14N4Cl4]
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 [P-1]
_cell_length_a [7.7054]
_cell_length_b [7.7240]
_cell_length_c [8.5606]
_cell_angle_alpha [103.6590]
_cell_angle_beta [98.8030]
_cell_angle_gamma [110.2730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH8C7(NCl)2]
_chemical_formula_sum '[Cu2 H16 C14 N4 Cl4]'
_cell_volume [448.7378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.4908 0.2700 0.4209 1.0
H H1 2 0.0083 0.2632 0.0786 1.0
H H2 2 0.0478 0.3246 0.6251 1.0
H H3 2 0.1664 0.4413 0.9178 1.0
H H4 2 0.2028 0.9491 0.6333 1.0
H H5 2 0.2657 0.0222 0.0539 1.0
H H6 2 0.3807 0.6990 0.1868 1.0
H H7 2 0.4193 0.1851 0.8468 1.0
H H8 2 0.4605 0.3903 0.8156 1.0
C C9 2 0.0130 0.7451 0.3071 1.0
C C10 2 0.0375 0.7809 0.0392 1.0
C C11 2 0.0562 0.3238 0.8658 1.0
C C12 2 0.1729 0.9180 0.3768 1.0
C C13 2 0.2000 0.9519 0.1192 1.0
C C14 2 0.2555 0.0089 0.5567 1.0
C C15 2 0.4816 0.2700 0.7853 1.0
N N16 2 0.2659 0.0198 0.2842 1.0
N N17 2 0.4007 0.1714 0.6072 1.0
Cl Cl18 2 0.2654 0.4545 0.4001 1.0
Cl Cl19 2 0.3677 0.7263 0.7903 1.0
]
|
[0.432,0.43,0.331,0.367,0.599,0.485,0.5,0.479,0.591,0.716,0.424,0.4,0.475,0.269,0.786,0.546,0.504,0.452,0.606,0.597,1.0,0.985,0.748,0.726,0.677,0.606,0.599,0.576,0.567,0.565,0.553,0.552,0.547,0.532,0.525,0.524,0.517,0.512,0.487,0.478]
|
COD
|
2312435
|
B2KO6SrY
|
data_[K2Sr2Y2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5888]
_cell_length_b [5.3664]
_cell_length_c [8.5293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KSrY(BO3)2]
_chemical_formula_sum '[K2 Sr2 Y2 B4 O12]'
_cell_volume [290.7674]
_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 0.3326 0.2500 0.4698 1.0
Sr Sr1 2 0.1775 0.2500 0.0431 1.0
Y Y2 2 0.2403 0.7500 0.7460 1.0
B B3 2 0.0779 0.7500 0.3270 1.0
B B4 2 0.4198 0.7500 0.1512 1.0
O O5 4 0.0112 0.5283 0.2463 1.0
O O6 4 0.4997 0.0271 0.7831 1.0
O O7 2 0.2066 0.7500 0.4820 1.0
O O8 2 0.2481 0.7500 0.0142 1.0
]
|
[0.434,0.409,0.489,0.491,0.312,0.645,0.371,0.779,0.581,0.582,0.826,0.825,0.688,0.626,0.628,0.687,0.689,0.654,0.819,0.881,1.0,0.977,0.834,0.799,0.755,0.753,0.741,0.708,0.637,0.616,0.554,0.518,0.466,0.448,0.436,0.422,0.401,0.394,0.393,0.39]
|
COD
|
2022224
|
Ba2P2Zn
|
data_[Ba8Zn4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.7560]
_cell_length_b [13.1080]
_cell_length_c [6.3850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2ZnP2]
_chemical_formula_sum '[Ba8 Zn4 P8]'
_cell_volume [565.4406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1912 0.3597 0.0000 1.0
Zn Zn1 4 0.0000 0.0000 0.2500 1.0
P P2 8 0.2001 0.1065 0.0000 1.0
]
|
[0.909,0.623,0.562,0.859,0.302,0.686,0.511,0.891,0.346,0.589,0.52,0.569,0.801,0.997,0.807,0.876,0.51,0.861,0.799,0.552,1.0,0.757,0.754,0.666,0.619,0.496,0.325,0.303,0.301,0.256,0.234,0.222,0.222,0.18,0.145,0.128,0.121,0.12,0.113,0.107]
|
COD
|
2010834
|
CrO7P2Sr
|
data_[Sr4Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4220]
_cell_length_b [8.3254]
_cell_length_c [13.6299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCrP2O7]
_chemical_formula_sum '[Sr4 Cr4 P8 O28]'
_cell_volume [566.1368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0069 0.6573 0.7215 1.0
Cr Cr1 4 0.3188 0.1449 0.1105 1.0
P P2 4 0.3290 0.6980 0.5150 1.0
P P3 4 0.4077 0.5392 0.1615 1.0
O O4 4 0.1245 0.6818 0.4021 1.0
O O5 4 0.1885 0.5633 0.2020 1.0
O O6 4 0.2568 0.5991 0.5948 1.0
O O7 4 0.3133 0.6166 0.0457 1.0
O O8 4 0.3315 0.1222 0.2666 1.0
O O9 4 0.3819 0.1649 0.9716 1.0
O O10 4 0.4702 0.1348 0.6493 1.0
]
|
[0.496,0.909,0.64,0.914,0.909,0.321,0.576,0.626,0.806,0.438,0.298,0.749,0.849,0.831,0.627,0.693,0.862,0.862,0.702,0.758,1.0,0.813,0.709,0.663,0.653,0.65,0.59,0.58,0.526,0.514,0.513,0.512,0.511,0.506,0.466,0.457,0.454,0.447,0.442,0.441]
|
COD
|
2201058
|
C20H18N4
|
data_[H18C20N4]
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 [P-1]
_cell_length_a [5.8900]
_cell_length_b [8.0690]
_cell_length_c [8.8480]
_cell_angle_alpha [94.7670]
_cell_angle_beta [92.0520]
_cell_angle_gamma [104.1570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9(C5N)2]
_chemical_formula_sum '[H18 C20 N4]'
_cell_volume [405.6457]
_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 0.2445 0.4868 1.0
H H1 2 0.0912 0.2442 0.8680 1.0
H H2 2 0.1101 0.0177 0.2586 1.0
H H3 2 0.1519 0.5101 0.6257 1.0
H H4 2 0.2380 0.6895 0.8545 1.0
H H5 2 0.2672 0.6317 0.2331 1.0
H H6 2 0.3614 0.8050 0.7274 1.0
H H7 2 0.4084 0.8900 0.3778 1.0
H H8 2 0.4557 0.8504 0.9015 1.0
C C9 2 0.0548 0.1448 0.9218 1.0
C C10 2 0.0661 0.0107 0.1535 1.0
C C11 2 0.1237 0.1575 0.0752 1.0
C C12 2 0.1737 0.2706 0.5437 1.0
C C13 2 0.2466 0.4303 0.6268 1.0
C C14 2 0.3877 0.7569 0.8228 1.0
C C15 2 0.4123 0.6529 0.2907 1.0
C C16 2 0.4466 0.3570 0.2004 1.0
C C17 2 0.4599 0.4720 0.7116 1.0
C C18 2 0.4989 0.8073 0.3773 1.0
N N19 2 0.2324 0.3207 0.1522 1.0
N N20 2 0.2973 0.1517 0.5390 1.0
]
|
[0.247,0.313,0.187,0.276,0.549,0.34,0.489,0.356,0.429,0.558,0.35,0.396,0.592,0.585,0.446,0.882,0.254,0.937,0.389,0.592,1.0,0.732,0.722,0.636,0.301,0.254,0.239,0.213,0.162,0.153,0.146,0.143,0.139,0.138,0.133,0.129,0.126,0.125,0.125,0.124]
|
COD
|
2225792
|
C12H14N4
|
data_[H28C24N8]
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 [9.6460]
_cell_length_b [7.4760]
_cell_length_c [7.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C3N)2]
_chemical_formula_sum '[H28 C24 N8]'
_cell_volume [556.1168]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0130 0.5651 0.2975 1.0
H H1 4 0.0484 0.0833 0.6839 1.0
H H2 4 0.1367 0.7215 0.9991 1.0
H H3 4 0.1515 0.1130 0.0127 1.0
H H4 4 0.2437 0.2400 0.5562 1.0
H H5 4 0.3629 0.6997 0.1205 1.0
H H6 4 0.4378 0.1639 0.2629 1.0
C C7 4 0.1468 0.5385 0.8120 1.0
C C8 4 0.1965 0.6414 0.9523 1.0
C C9 4 0.2407 0.0749 0.2378 1.0
C C10 4 0.3330 0.6286 0.0255 1.0
C C11 4 0.3771 0.0872 0.3125 1.0
C C12 4 0.4272 0.5105 0.9590 1.0
N N13 4 0.0075 0.5478 0.7364 1.0
N N14 4 0.1895 0.1838 0.0986 1.0
]
|
[0.316,0.217,0.372,0.171,0.689,0.256,0.286,0.453,0.598,0.244,0.346,0.392,0.368,0.571,0.244,0.416,0.874,0.336,0.656,0.478,1.0,0.737,0.651,0.486,0.425,0.411,0.389,0.354,0.267,0.255,0.251,0.245,0.236,0.227,0.219,0.218,0.204,0.19,0.184,0.177]
|
COD
|
3500117
|
C6H5NO4S
|
data_[H20C24S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6733]
_cell_length_b [5.8249]
_cell_length_c [27.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6SNO4]
_chemical_formula_sum '[H20 C24 S4 N4 O16]'
_cell_volume [747.3826]
_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 0.1017 0.7480 0.8925 1.0
H H1 4 0.2260 0.5860 0.9866 1.0
H H2 4 0.2656 0.0794 0.0536 1.0
H H3 4 0.2794 0.7204 0.3115 1.0
H H4 4 0.4931 0.5974 0.5778 1.0
C C5 4 0.0472 0.6332 0.3702 1.0
C C6 4 0.1472 0.5456 0.6192 1.0
C C7 4 0.1474 0.6152 0.3243 1.0
C C8 4 0.1583 0.7425 0.0403 1.0
C C9 4 0.1820 0.6898 0.6586 1.0
C C10 4 0.2859 0.5676 0.5716 1.0
S S11 4 0.0118 0.1142 0.7927 1.0
N N12 4 0.3558 0.6110 0.1631 1.0
O O13 4 0.0460 0.1288 0.4488 1.0
O O14 4 0.2892 0.7138 0.9996 1.0
O O15 4 0.3749 0.5140 0.2030 1.0
O O16 4 0.4806 0.5452 0.1273 1.0
]
|
[0.296,0.355,0.271,0.431,0.211,0.607,0.215,0.643,0.184,0.572,0.275,0.479,0.32,0.437,0.288,0.941,0.418,0.532,0.275,0.422,1.0,0.659,0.461,0.379,0.364,0.362,0.34,0.324,0.307,0.293,0.272,0.272,0.267,0.257,0.25,0.249,0.244,0.236,0.227,0.207]
|
COD
|
2234122
|
C10H8N2O
|
data_[H32C40N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1657]
_cell_length_b [5.0858]
_cell_length_c [15.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C10N2O]
_chemical_formula_sum '[H32 C40 N8 O4]'
_cell_volume [810.5977]
_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 0.0131 0.5670 0.6285 1.0
H H1 4 0.0636 0.7390 0.9903 1.0
H H2 4 0.0820 0.1190 0.7621 1.0
H H3 4 0.2633 0.1890 0.2089 1.0
H H4 4 0.2639 0.6490 0.2696 1.0
H H5 4 0.3386 0.5300 0.8886 1.0
H H6 4 0.3798 0.2070 0.9858 1.0
H H7 4 0.4383 0.6730 0.7201 1.0
C C8 4 0.0595 0.5431 0.3767 1.0
C C9 4 0.1042 0.7302 0.4462 1.0
C C10 4 0.1164 0.5137 0.3110 1.0
C C11 4 0.2079 0.6131 0.9506 1.0
C C12 4 0.2185 0.6728 0.3155 1.0
C C13 4 0.2658 0.6412 0.8857 1.0
C C14 4 0.2754 0.2329 0.1500 1.0
C C15 4 0.3424 0.2336 0.0323 1.0
C C16 4 0.3581 0.1026 0.1148 1.0
C C17 4 0.4404 0.6158 0.6568 1.0
N N18 4 0.2124 0.0732 0.5958 1.0
N N19 4 0.2559 0.0772 0.5230 1.0
O O20 4 0.4887 0.2294 0.8748 1.0
]
|
[0.392,0.474,0.516,0.277,0.257,0.417,0.193,0.404,0.44,0.324,0.285,0.881,0.618,0.138,0.889,0.857,0.614,0.5,0.681,0.844,1.0,0.977,0.955,0.399,0.378,0.304,0.26,0.219,0.214,0.214,0.192,0.152,0.149,0.138,0.135,0.121,0.121,0.114,0.106,0.106]
|
COD
|
2300663
|
Fe4MnSi3
|
data_[Mn2Fe8Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.7705]
_cell_length_b [6.7705]
_cell_length_c [4.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [MnFe4Si3]
_chemical_formula_sum '[Mn2 Fe8 Si6]'
_cell_volume [186.7568]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.2351 0.7500 0.32
Fe Fe1 6 0.0000 0.2351 0.7500 0.68
Fe Fe2 4 0.3333 0.6667 0.5000 0.98
Mn Mn3 4 0.3333 0.6667 0.5000 0.02
Si Si4 6 0.0000 0.3998 0.2500 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
|
2205754
|
C6H4ClNO2
|
data_[H16C24N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.2741]
_cell_length_b [13.1807]
_cell_length_c [5.7182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4C6NClO2]
_chemical_formula_sum '[H16 C24 N4 Cl4 O8]'
_cell_volume [623.6179]
_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 0.0800 0.7779 0.9733 1.0
H H1 4 0.0828 0.0595 0.1438 1.0
H H2 4 0.1230 0.5706 0.0833 1.0
H H3 4 0.2337 0.9751 0.8584 1.0
C C4 4 0.0433 0.2560 0.2277 1.0
C C5 4 0.1375 0.2033 0.0380 1.0
C C6 4 0.1417 0.0974 0.0311 1.0
C C7 4 0.1854 0.6042 0.1991 1.0
C C8 4 0.2246 0.2533 0.8639 1.0
C C9 4 0.2304 0.0471 0.8624 1.0
N N10 4 0.1902 0.7065 0.2012 1.0
Cl Cl11 4 0.2284 0.3842 0.8418 1.0
O O12 4 0.0326 0.8095 0.8657 1.0
O O13 4 0.0366 0.3463 0.2529 1.0
]
|
[0.149,0.149,0.238,0.744,0.332,0.376,0.332,0.368,0.368,0.779,0.725,0.376,0.985,0.908,0.908,0.659,0.659,0.593,0.593,0.649,1.0,0.981,0.756,0.529,0.438,0.437,0.433,0.43,0.42,0.349,0.323,0.311,0.309,0.296,0.289,0.251,0.246,0.235,0.222,0.206]
|
COD
|
2238478
|
C10H14Cl2CoN2O2
|
data_[Co1H14C10N2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2028]
_cell_length_b [6.5971]
_cell_length_c [8.5963]
_cell_angle_alpha [109.7340]
_cell_angle_beta [102.6210]
_cell_angle_gamma [97.0310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH14C10N2(ClO)2]
_chemical_formula_sum '[Co1 H14 C10 N2 Cl2 O2]'
_cell_volume [315.6493]
_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 0.0000 0.0000 1.0
H H1 2 0.0834 0.3749 0.7361 1.0
H H2 2 0.2640 0.3880 0.0450 1.0
H H3 2 0.2690 0.7800 0.4614 1.0
H H4 2 0.2975 0.9168 0.7501 1.0
H H5 2 0.3593 0.2270 0.3453 1.0
H H6 2 0.3650 0.2100 -0.0000 1.0
H H7 2 0.4012 0.3792 0.6352 1.0
C C8 2 0.0695 0.3160 0.6187 1.0
C C9 2 0.1391 0.7748 0.4986 1.0
C C10 2 0.1549 0.8582 0.6719 1.0
C C11 2 0.2308 0.2281 0.3845 1.0
C C12 2 0.2576 0.3179 0.5588 1.0
N N13 2 0.0267 0.1418 0.2680 1.0
Cl Cl14 2 0.2727 0.7667 0.0601 1.0
O O15 2 0.2699 0.2637 0.0415 1.0
]
|
[0.329,0.329,0.329,0.254,0.254,0.254,0.624,0.525,0.525,0.234,0.234,0.476,0.476,0.384,0.384,0.418,0.166,0.234,0.418,0.166,1.0,0.993,0.981,0.838,0.817,0.81,0.776,0.653,0.623,0.602,0.599,0.598,0.596,0.59,0.588,0.586,0.583,0.581,0.577,0.574]
|
COD
|
2018339
|
Cl2H8MgO4
|
data_[Mg4H32Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.2557]
_cell_length_b [8.4285]
_cell_length_c [11.0412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MgH8(ClO2)2]
_chemical_formula_sum '[Mg4 H32 Cl8 O16]'
_cell_volume [675.2209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3765 0.2500 1.0
H H1 8 0.0621 0.0754 0.2063 1.0
H H2 8 0.0625 0.3249 0.7082 1.0
H H3 8 0.2000 0.2982 0.4313 1.0
H H4 8 0.2108 0.4575 0.4319 1.0
Cl Cl5 8 0.2341 0.1229 0.5988 1.0
O O6 8 0.1907 0.3760 0.3872 1.0
O O7 4 0.0000 0.1324 0.2500 1.0
O O8 4 0.0000 0.3792 0.7500 1.0
]
|
[0.676,0.75,0.757,0.455,0.373,0.698,0.587,0.251,0.813,0.754,0.799,0.986,0.761,0.858,0.93,0.272,0.452,0.224,0.678,0.178,1.0,0.805,0.668,0.666,0.6,0.536,0.507,0.501,0.466,0.396,0.339,0.319,0.319,0.284,0.281,0.25,0.224,0.22,0.218,0.218]
|
COD
|
2242758
|
C6H6N4
|
data_[H24C24N16]
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 [3.7910]
_cell_length_b [18.0092]
_cell_length_c [9.0069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3N2]
_chemical_formula_sum '[H24 C24 N16]'
_cell_volume [602.1418]
_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 0.0060 0.7111 0.5440 1.0
H H1 4 0.0250 0.0770 0.9650 1.0
H H2 4 0.0950 0.1716 0.6290 1.0
H H3 4 0.2240 0.0371 0.6170 1.0
H H4 4 0.4310 0.1705 0.5760 1.0
H H5 4 0.4620 0.1656 0.7490 1.0
C C6 4 0.1409 0.1860 0.0385 1.0
C C7 4 0.1587 0.1108 0.0412 1.0
C C8 4 0.3279 0.1889 0.6541 1.0
C C9 4 0.3322 0.5092 0.1724 1.0
C C10 4 0.3442 0.2282 0.1601 1.0
C C11 4 0.4324 0.6222 0.2194 1.0
N N12 4 0.2439 0.5776 0.1143 1.0
N N13 4 0.3764 0.0798 0.1643 1.0
N N14 4 0.4407 0.0059 0.1944 1.0
N N15 4 0.4468 0.6971 0.2204 1.0
]
|
[0.266,0.593,0.317,0.109,0.557,0.574,0.31,0.377,0.156,0.894,0.967,0.608,0.458,0.941,0.987,0.468,0.48,0.707,0.537,0.354,1.0,0.948,0.793,0.397,0.381,0.284,0.218,0.199,0.168,0.164,0.161,0.157,0.139,0.133,0.131,0.119,0.118,0.117,0.115,0.106]
|
COD
|
4327812
|
C8H12HgN2S2
|
data_[Hg4H48C32S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1472]
_cell_length_b [7.1208]
_cell_length_c [11.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH12C8(SN)2]
_chemical_formula_sum '[Hg4 H48 C32 S8 N8]'
_cell_volume [1062.5652]
_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 0.0000 0.0219 0.7500 1.0
H H1 8 0.0340 0.2600 0.0650 1.0
H H2 8 0.0380 0.4480 0.6690 1.0
H H3 8 0.0720 0.4370 0.3560 1.0
H H4 8 0.1310 0.2910 0.1770 1.0
H H5 8 0.1420 0.0740 0.6020 1.0
H H6 8 0.2200 0.3620 0.6830 1.0
C C7 8 0.0024 0.4356 0.1878 1.0
C C8 8 0.1874 0.1479 0.5593 1.0
C C9 8 0.2050 0.0827 0.4528 1.0
C C10 8 0.2324 0.3150 0.6065 1.0
S S11 8 0.1464 0.1356 0.8911 1.0
N N12 8 0.0541 0.2738 0.1522 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
|
4310736
|
PdSe2
|
data_[Pd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7457]
_cell_length_b [5.8679]
_cell_length_c [7.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PdSe2]
_chemical_formula_sum '[Pd4 Se8]'
_cell_volume [259.4249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 4 0.0000 0.0000 0.0000 1.0
Se Se1 8 0.1113 0.1180 0.4057 1.0
]
|
[0.563,0.346,0.573,0.257,0.918,0.522,0.934,0.338,0.718,0.97,0.948,0.434,0.386,0.428,0.593,0.461,0.49,0.31,0.632,0.557,1.0,0.965,0.92,0.913,0.913,0.91,0.888,0.881,0.876,0.855,0.85,0.771,0.745,0.745,0.741,0.736,0.71,0.686,0.674,0.669]
|
COD
|
2209888
|
C3H6S4
|
data_[H24C12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1285]
_cell_length_b [5.2653]
_cell_length_c [13.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C3S4]
_chemical_formula_sum '[H24 C12 S16]'
_cell_volume [661.3725]
_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 0.0070 0.7492 0.4655 1.0
H H1 4 0.0931 0.6068 0.9243 1.0
H H2 4 0.1875 0.0149 0.7787 1.0
H H3 4 0.2706 0.6370 0.3979 1.0
H H4 4 0.4812 0.0500 0.1038 1.0
H H5 4 0.4967 0.1622 0.6364 1.0
C C6 4 0.0892 0.7360 0.4591 1.0
C C7 4 0.2162 0.0176 0.8598 1.0
C C8 4 0.4262 0.2053 0.0889 1.0
S S9 4 0.0510 0.0177 0.8578 1.0
S S10 4 0.2570 0.7137 0.6091 1.0
S S11 4 0.3102 0.1596 0.1419 1.0
S S12 4 0.3366 0.2125 0.4354 1.0
]
|
[0.419,0.352,0.666,0.796,0.567,0.378,0.49,0.751,0.586,0.524,0.39,0.406,0.302,0.644,0.143,0.288,0.44,0.894,0.567,0.48,1.0,0.178,0.107,0.089,0.086,0.082,0.081,0.078,0.073,0.065,0.064,0.06,0.053,0.048,0.045,0.045,0.043,0.042,0.041,0.041]
|
COD
|
2200325
|
C7H5I2NO3
|
data_[H20C28I8N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5577]
_cell_length_b [10.7752]
_cell_length_c [13.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7I2NO3]
_chemical_formula_sum '[H20 C28 I8 N4 O12]'
_cell_volume [1011.6834]
_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 0.0138 0.7206 0.6514 1.0
H H1 4 0.1700 0.1555 0.3205 1.0
H H2 4 0.2301 0.0262 0.3911 1.0
H H3 4 0.3158 0.0387 0.6107 1.0
H H4 4 0.3566 0.7181 0.9120 1.0
C C5 4 0.0230 0.2397 0.4233 1.0
C C6 4 0.0240 0.7089 0.9088 1.0
C C7 4 0.0657 0.7307 0.5192 1.0
C C8 4 0.1314 0.1229 0.6376 1.0
C C9 4 0.2169 0.0973 0.5776 1.0
C C10 4 0.2439 0.1173 0.4024 1.0
C C11 4 0.4486 0.1494 0.4574 1.0
I I12 4 0.2137 0.0278 0.7990 1.0
I I13 4 0.2717 0.5942 0.5970 1.0
N N14 4 0.1618 0.1551 0.4705 1.0
O O15 4 0.1095 0.7278 0.8572 1.0
O O16 4 0.4724 0.7175 0.9441 1.0
O O17 4 0.4770 0.6115 0.0926 1.0
]
|
[0.565,0.595,0.633,0.457,0.804,0.439,0.407,0.84,0.591,0.55,0.683,0.33,0.505,0.668,0.286,0.476,0.469,0.661,0.557,0.614,1.0,0.874,0.86,0.858,0.771,0.754,0.744,0.721,0.716,0.702,0.64,0.601,0.599,0.583,0.58,0.558,0.556,0.551,0.549,0.541]
|
COD
|
2223096
|
C10H7Cl3O
|
data_[H28C40Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5233]
_cell_length_b [8.0182]
_cell_length_c [14.8698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10Cl3O]
_chemical_formula_sum '[H28 C40 Cl12 O4]'
_cell_volume [991.9015]
_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 0.0346 0.6486 0.8763 1.0
H H1 4 0.0616 0.1551 0.8786 1.0
H H2 4 0.2659 0.1445 0.0116 1.0
H H3 4 0.3583 0.5894 0.6650 1.0
H H4 4 0.4355 0.2190 0.3116 1.0
H H5 4 0.4373 0.2096 0.4194 1.0
H H6 4 0.4845 0.5231 0.6079 1.0
C C7 4 0.0320 0.5981 0.3658 1.0
C C8 4 0.0818 0.7486 0.9039 1.0
C C9 4 0.0986 0.0508 0.9054 1.0
C C10 4 0.2039 0.7439 0.9844 1.0
C C11 4 0.2196 0.0438 0.9844 1.0
C C12 4 0.2542 0.5764 0.0225 1.0
C C13 4 0.2751 0.6089 0.5250 1.0
C C14 4 0.3773 0.5759 0.1158 1.0
C C15 4 0.4060 0.6127 0.6113 1.0
C C16 4 0.4939 0.7213 0.1260 1.0
Cl Cl17 4 0.1187 0.0891 0.2345 1.0
Cl Cl18 4 0.2574 0.5880 0.2016 1.0
Cl Cl19 4 0.4852 0.1155 0.6306 1.0
O O20 4 0.2037 0.0524 0.4848 1.0
]
|
[0.299,0.665,0.282,0.826,0.37,0.347,0.558,0.439,0.75,0.485,0.565,0.372,0.915,0.485,0.289,0.402,0.361,0.286,0.237,0.463,1.0,0.778,0.609,0.543,0.5,0.377,0.373,0.371,0.37,0.359,0.32,0.282,0.281,0.259,0.237,0.231,0.229,0.219,0.217,0.215]
|
COD
|
2227828
|
C10H12MnN6O6
|
data_[Mn4H48C40N24O24]
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
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 [7.9257]
_cell_length_b [12.6994]
_cell_length_c [13.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH12C10(NO)6]
_chemical_formula_sum '[Mn4 H48 C40 N24 O24]'
_cell_volume [1374.4448]
_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 0.1954 0.7500 1.0
H H1 8 0.0515 0.2842 0.1151 1.0
H H2 8 0.1145 0.3043 0.9537 1.0
H H3 8 0.1780 0.3657 0.7950 1.0
H H4 8 0.1887 0.4769 0.0225 1.0
H H5 8 0.2171 0.4858 0.6251 1.0
H H6 8 0.2360 0.1810 0.2850 1.0
C C7 8 0.0029 0.2385 0.0691 1.0
C C8 8 0.0402 0.2517 0.9719 1.0
C C9 8 0.1355 0.1130 0.5689 1.0
C C10 8 0.1674 0.0977 0.4680 1.0
C C11 8 0.2160 0.0502 0.6509 1.0
N N12 8 0.0308 0.1886 0.5962 1.0
N N13 8 0.0990 0.1637 0.4002 1.0
N N14 8 0.2346 0.4795 0.5636 1.0
O O15 8 0.1806 0.0758 0.7368 1.0
O O16 8 0.1868 0.4768 0.8710 1.0
O O17 8 0.1893 0.3066 0.7605 1.0
]
|
[0.509,0.44,0.262,0.534,0.517,0.723,0.82,0.548,0.397,0.592,0.859,0.498,0.267,0.423,0.547,0.672,0.392,0.338,0.468,0.718,1.0,0.698,0.525,0.428,0.426,0.326,0.294,0.278,0.271,0.229,0.213,0.191,0.188,0.185,0.178,0.174,0.167,0.167,0.159,0.158]
|
COD
|
4039006
|
C16H18O2
|
data_[H36C32O4]
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 [6.9048]
_cell_length_b [4.6436]
_cell_length_c [19.7929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8O]
_chemical_formula_sum '[H36 C32 O4]'
_cell_volume [626.3557]
_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 0.0010 0.3108 1.0
H H1 4 0.0920 0.6680 0.9251 1.0
H H2 4 0.1390 0.0780 0.7412 1.0
H H3 4 0.1540 0.6750 0.1875 1.0
H H4 4 0.2990 0.7400 0.5109 1.0
H H5 4 0.3070 0.0520 0.8750 1.0
H H6 4 0.3860 0.2150 0.4278 1.0
H H7 4 0.3960 0.1710 0.3513 1.0
H H8 4 0.4550 0.1490 0.7295 1.0
C C9 4 0.0299 0.2279 0.0806 1.0
C C10 4 0.0725 0.0327 0.0312 1.0
C C11 4 0.1011 0.0073 0.6924 1.0
C C12 4 0.1600 0.2127 0.6405 1.0
C C13 4 0.2576 0.5986 0.5435 1.0
C C14 4 0.3423 0.1500 0.1502 1.0
C C15 4 0.3939 0.5425 0.6018 1.0
C C16 4 0.4087 0.1891 0.8870 1.0
O O17 4 0.4791 0.1898 0.2090 1.0
]
|
[0.285,0.672,0.689,0.643,0.464,0.956,0.57,0.443,0.42,0.202,0.431,0.57,0.682,0.44,0.699,0.373,0.412,0.789,0.267,0.257,1.0,0.994,0.99,0.984,0.981,0.967,0.838,0.806,0.763,0.707,0.67,0.655,0.605,0.579,0.55,0.541,0.534,0.534,0.506,0.486]
|
COD
|
2212904
|
C5H9NO2
|
data_[H36C20N4O8]
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 [5.4780]
_cell_length_b [8.0570]
_cell_length_c [13.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C5NO2]
_chemical_formula_sum '[H36 C20 N4 O8]'
_cell_volume [602.1067]
_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 0.0090 0.3790 0.4840 1.0
H H1 4 0.0142 0.3347 0.2533 1.0
H H2 4 0.0238 0.1555 0.7702 1.0
H H3 4 0.0319 0.3529 0.8810 1.0
H H4 4 0.0320 0.5630 0.4900 1.0
H H5 4 0.0585 0.8952 0.4027 1.0
H H6 4 0.1281 0.7864 0.7904 1.0
H H7 4 0.1820 0.4942 0.2494 1.0
H H8 4 0.2042 0.9389 0.6609 1.0
C C9 4 0.1170 0.3955 0.1113 1.0
C C10 4 0.1235 0.7224 0.7302 1.0
C C11 4 0.1317 0.8331 0.6435 1.0
C C12 4 0.1539 0.3853 0.2214 1.0
C C13 4 0.2285 0.5520 0.0686 1.0
N N14 4 0.0829 0.4650 0.5096 1.0
O O15 4 0.1411 0.6871 0.0919 1.0
O O16 4 0.2240 0.2480 0.0705 1.0
]
|
[0.231,0.218,0.44,0.329,0.189,0.229,0.343,0.309,0.522,0.249,0.428,0.509,0.432,0.283,0.421,0.245,0.391,0.526,0.305,0.315,1.0,0.365,0.27,0.215,0.196,0.194,0.18,0.166,0.137,0.129,0.124,0.121,0.117,0.116,0.115,0.113,0.106,0.097,0.095,0.092]
|
COD
|
2228387
|
C6H3ClN2O5
|
data_[H6C12N4Cl2O10]
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]
_cell_length_a [7.4700]
_cell_length_b [5.8973]
_cell_length_c [9.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H3C6N2ClO5]
_chemical_formula_sum '[H6 C12 N4 Cl2 O10]'
_cell_volume [412.1336]
_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 0.1010 0.2740 0.3360 1.0
H H1 2 0.1666 0.1703 0.9083 1.0
H H2 2 0.4672 0.3293 0.6582 1.0
C C3 2 0.0733 0.4491 0.7875 1.0
C C4 2 0.0974 0.5968 0.6866 1.0
C C5 2 0.1891 0.2652 0.8411 1.0
C C6 2 0.2500 0.5442 0.6390 1.0
C C7 2 0.3379 0.2247 0.7937 1.0
C C8 2 0.3679 0.3605 0.6918 1.0
N N9 2 0.0885 0.9861 0.1612 1.0
N N10 2 0.2807 0.6773 0.5258 1.0
Cl Cl11 2 0.4887 0.0000 0.8638 1.0
O O12 2 0.0108 0.2765 0.3682 1.0
O O13 2 0.1056 0.8531 0.0708 1.0
O O14 2 0.1986 0.1424 0.2102 1.0
O O15 2 0.2527 0.8807 0.5218 1.0
O O16 2 0.3354 0.5743 0.4395 1.0
]
|
[0.263,0.221,0.269,0.337,0.353,0.613,0.318,0.525,0.337,0.269,0.291,0.209,0.613,0.489,0.345,0.428,0.626,0.459,0.613,0.489,1.0,0.999,0.863,0.856,0.533,0.426,0.325,0.315,0.297,0.295,0.215,0.213,0.207,0.205,0.195,0.194,0.185,0.178,0.168,0.166]
|
COD
|
2226782
|
C17H18N2O4
|
data_[H36C34N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [23.7250]
_cell_length_b [4.5109]
_cell_length_c [8.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H18C17(NO2)2]
_chemical_formula_sum '[H36 C34 N4 O8]'
_cell_volume [840.1972]
_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 0.0095 0.5569 0.9143 1.0
H H1 4 0.0428 0.0279 0.1562 1.0
H H2 4 0.0821 0.0495 0.6662 1.0
H H3 4 0.0847 0.7454 0.1609 1.0
H H4 4 0.1170 0.2123 0.4486 1.0
H H5 4 0.1863 0.5320 0.3590 1.0
H H6 4 0.2009 0.5721 0.9984 1.0
H H7 4 0.2252 0.7330 0.4810 1.0
H H8 4 0.2369 0.7289 0.7813 1.0
C C9 4 0.0532 0.8705 0.0862 1.0
C C10 4 0.1135 0.1885 0.6897 1.0
C C11 4 0.1187 0.1876 0.9990 1.0
C C12 4 0.1343 0.2851 0.5607 1.0
C C13 4 0.1382 0.2924 0.8568 1.0
C C14 4 0.1803 0.4879 0.5906 1.0
C C15 4 0.1840 0.4969 0.8866 1.0
C C16 4 0.2051 0.5917 0.7577 1.0
C C17 2 0.0000 0.6862 0.0000 1.0
N N18 4 0.2030 0.5783 0.4633 1.0
O O19 4 0.0728 0.9987 0.9512 1.0
O O20 4 0.1403 0.2580 0.1476 1.0
]
|
[0.479,0.722,0.981,0.697,0.087,0.174,0.263,0.575,0.453,0.263,0.359,0.995,0.842,0.753,0.453,0.359,0.85,0.915,0.573,0.681,1.0,0.886,0.572,0.385,0.334,0.312,0.304,0.246,0.159,0.132,0.128,0.104,0.099,0.097,0.084,0.082,0.081,0.077,0.075,0.074]
|
COD
|
2017953
|
Mg3O8P2
|
data_[Mg6P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0710]
_cell_length_b [8.2820]
_cell_length_c [8.8316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg3(PO4)2]
_chemical_formula_sum '[Mg6 P4 O16]'
_cell_volume [318.1522]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.4825 0.1432 0.3905 1.0
Mg Mg1 2 0.5000 0.0000 0.0000 1.0
P P2 4 0.1641 0.6946 0.6996 1.0
O O3 4 0.1774 0.1995 0.8738 1.0
O O4 4 0.2401 0.6446 0.5589 1.0
O O5 4 0.3086 0.5759 0.8545 1.0
O O6 4 0.3122 0.6371 0.2592 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
|
2003051
|
C6H6N2O
|
data_[H12C12N4O2]
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]
_cell_length_a [3.8770]
_cell_length_b [15.6000]
_cell_length_c [9.3750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6C6N2O]
_chemical_formula_sum '[H12 C12 N4 O2]'
_cell_volume [560.8560]
_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 0.0230 0.5620 0.0640 1
H H1 2 0.0830 0.7843 0.0920 1
H H2 2 0.2750 0.0229 0.1710 1
H H3 2 0.3120 0.4549 0.2230 1
H H4 2 0.4000 0.2102 0.0280 1
H H5 2 0.4890 0.6770 0.8160 1
C C6 2 0.0184 0.5059 0.0307 1
C C7 2 0.0384 0.8394 0.0566 1
C C8 2 0.1528 0.3582 0.0775 1
C C9 2 0.1644 0.9811 0.1009 1
C C10 2 0.1745 0.4429 0.1215 1
C C11 2 0.3283 0.2918 0.1782 1
N N12 2 0.1976 0.8995 0.1446 1
N N13 2 0.4058 0.2170 0.1221 1
O O14 2 0.3963 0.3086 0.3084 1
]
|
[0.287,0.366,0.36,0.222,0.253,0.638,0.474,0.543,0.293,0.466,0.555,0.776,0.875,0.248,0.664,0.409,0.32,0.727,0.581,0.647,1.0,0.634,0.482,0.38,0.365,0.344,0.327,0.327,0.317,0.294,0.266,0.261,0.251,0.246,0.242,0.227,0.226,0.226,0.218,0.216]
|
COD
|
2022698
|
C8H4BrIN2S
|
data_[H32C64S8I8Br8N16]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9945]
_cell_length_b [26.4076]
_cell_length_c [10.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C8SIBrN2]
_chemical_formula_sum '[H32 C64 S8 I8 Br8 N16]'
_cell_volume [2030.2914]
_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 0.0130 0.1937 0.8239 1.0
H H1 8 0.0170 0.1729 0.4612 1.0
H H2 8 0.1136 0.1107 0.8512 1.0
H H3 8 0.1219 0.0906 0.4877 1.0
C C4 8 0.0085 0.1909 0.6391 1.0
C C5 8 0.0349 0.1729 0.7571 1.0
C C6 8 0.0381 0.1604 0.5392 1.0
C C7 8 0.0947 0.1232 0.7730 1.0
C C8 8 0.0991 0.1110 0.5551 1.0
C C9 8 0.1268 0.0916 0.6729 1.0
C C10 8 0.1903 0.0394 0.6931 1.0
C C11 8 0.2081 0.0453 0.1900 1.0
S S12 8 0.2406 0.5028 0.0768 1.0
I I13 8 0.0878 0.7346 0.3853 1.0
Br Br14 8 0.1340 0.1122 0.1570 1.0
N N15 8 0.2149 0.0206 0.8022 1.0
N N16 8 0.2255 0.0291 0.3006 1.0
]
|
[0.211,0.3,0.299,0.194,0.581,0.423,0.455,0.399,0.259,0.624,0.429,0.404,0.629,0.306,0.637,0.664,0.333,0.536,0.55,0.586,1.0,0.655,0.587,0.515,0.457,0.418,0.324,0.301,0.297,0.271,0.266,0.264,0.259,0.249,0.225,0.224,0.212,0.208,0.183,0.182]
|
COD
|
2221548
|
C11H6N4
|
data_[H24C44N16]
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 [3.8515]
_cell_length_b [14.1470]
_cell_length_c [16.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C11N4]
_chemical_formula_sum '[H24 C44 N16]'
_cell_volume [904.5952]
_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 0.0804 0.0940 0.4585 1.0
H H1 4 0.0890 0.5403 0.6844 1.0
H H2 4 0.1906 0.5569 0.2294 1.0
H H3 4 0.3574 0.1477 0.3471 1.0
H H4 4 0.4296 0.0928 0.9403 1.0
H H5 4 0.4697 0.6943 0.6632 1.0
C C6 4 0.0522 0.0221 0.1687 1.0
C C7 4 0.0708 0.7012 0.3659 1.0
C C8 4 0.0772 0.2190 0.5202 1.0
C C9 4 0.0876 0.7095 0.9052 1.0
C C10 4 0.1002 0.1388 0.0811 1.0
C C11 4 0.1199 0.5819 0.2782 1.0
C C12 4 0.1475 0.1570 0.4556 1.0
C C13 4 0.2351 0.6248 0.8750 1.0
C C14 4 0.3135 0.1893 0.3891 1.0
C C15 4 0.3590 0.1555 0.9436 1.0
C C16 4 0.4196 0.2153 0.8827 1.0
N N17 4 0.1684 0.0489 0.0959 1.0
N N18 4 0.1882 0.6724 0.2934 1.0
N N19 4 0.1906 0.1875 0.0114 1.0
N N20 4 0.3567 0.5562 0.8516 1.0
]
|
[0.294,0.325,0.256,0.3,0.286,0.183,0.319,0.238,0.241,0.281,0.659,0.574,0.417,0.566,0.628,0.151,0.424,0.582,0.426,0.271,1.0,0.43,0.273,0.253,0.24,0.202,0.201,0.179,0.122,0.119,0.101,0.097,0.083,0.083,0.083,0.08,0.073,0.068,0.066,0.066]
|
COD
|
2214759
|
C4H14Cl2N2
|
data_[H28C8N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5625]
_cell_length_b [8.3514]
_cell_length_c [10.6960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C2NCl]
_chemical_formula_sum '[H28 C8 N4 Cl4]'
_cell_volume [407.1732]
_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 0.2460 0.6030 0.4620 1.0
H H1 4 0.2490 0.6410 0.0740 1.0
H H2 4 0.2750 0.1750 0.8560 1.0
H H3 4 0.2860 0.7090 0.1930 1.0
H H4 4 0.2870 0.5170 0.6010 1.0
H H5 4 0.3190 0.2470 0.4920 1.0
H H6 4 0.4840 0.5890 0.1550 1.0
C C7 4 0.3993 0.5629 0.5273 1.0
C C8 4 0.4232 0.2058 0.9245 1.0
N N9 4 0.3817 0.6691 0.1277 1.0
Cl Cl10 4 0.1255 0.6010 0.8424 1.0
]
|
[0.302,0.315,0.333,0.279,0.487,0.267,0.372,0.471,0.436,0.42,0.404,0.57,0.423,0.911,0.303,0.945,0.481,0.462,0.663,0.254,1.0,0.829,0.813,0.713,0.702,0.575,0.528,0.519,0.515,0.508,0.46,0.431,0.413,0.345,0.343,0.333,0.31,0.303,0.301,0.296]
|
COD
|
2016012
|
C12H12O6P2
|
data_[P4H24C24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0552]
_cell_length_b [7.0852]
_cell_length_c [6.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH6(C2O)3]
_chemical_formula_sum '[P4 H24 C24 O12]'
_cell_volume [616.0699]
_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 0.3620 0.0417 0.7219 1.0
H H1 4 0.0022 0.6130 0.8090 1.0
H H2 4 0.1353 0.6080 0.7020 1.0
H H3 4 0.1538 0.1300 0.5650 1.0
H H4 4 0.2952 0.5940 0.5810 1.0
H H5 4 0.3710 0.0960 0.4280 1.0
H H6 4 0.4760 0.6660 0.2740 1.0
C C7 4 0.0505 0.0025 0.9597 1.0
C C8 4 0.0575 0.0722 0.7703 1.0
C C9 4 0.1409 0.5623 0.5719 1.0
C C10 4 0.1506 0.0811 0.6963 1.0
C C11 4 0.2348 0.5544 0.4996 1.0
C C12 4 0.2410 0.0189 0.8116 1.0
O O13 4 0.3419 0.0178 0.4933 1.0
O O14 4 0.4107 0.2280 0.7797 1.0
O O15 4 0.4220 0.6294 0.3150 1.0
]
|
[0.279,0.224,0.778,0.981,0.469,0.612,0.291,0.307,0.331,0.152,0.651,0.461,0.809,0.355,0.785,0.811,0.61,0.782,0.664,0.197,1.0,0.911,0.758,0.518,0.464,0.404,0.396,0.373,0.294,0.27,0.248,0.233,0.216,0.213,0.202,0.198,0.195,0.194,0.192,0.187]
|
COD
|
2238388
|
C10H18F6N4Si
|
data_[Si2H36C20N8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [8.2240]
_cell_length_b [9.7901]
_cell_length_c [12.0155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.0861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH18C10(N2F3)2]
_chemical_formula_sum '[Si2 H36 C20 N8 F12]'
_cell_volume [706.5314]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0200 0.6721 0.8610 1.0
H H2 4 0.1591 0.2124 0.4561 1.0
H H3 4 0.2360 0.5580 0.3590 1.0
H H4 4 0.2500 0.6640 0.2710 1.0
H H5 4 0.3110 0.5150 0.2730 1.0
H H6 4 0.3720 0.7180 0.5900 1.0
H H7 4 0.4440 0.1880 0.2820 1.0
H H8 4 0.4680 0.2270 0.4200 1.0
H H9 4 0.4880 0.5695 0.8420 1.0
C C10 4 0.0929 0.5944 0.9042 1.0
C C11 4 0.1835 0.1205 0.4659 1.0
C C12 4 0.2150 0.5678 0.2746 1.0
C C13 4 0.3666 0.0452 0.5697 1.0
C C14 4 0.4535 0.7073 0.1128 1.0
N N15 4 0.0129 0.0311 0.3625 1.0
N N16 4 0.3068 0.5894 0.0296 1.0
F F17 4 0.0436 0.1193 0.1182 1.0
F F18 4 0.1257 0.6169 0.6399 1.0
F F19 4 0.2474 0.0388 0.0576 1.0
]
|
[0.315,0.156,0.201,0.156,0.57,0.26,0.596,0.664,0.275,0.377,0.416,0.164,0.67,0.677,0.46,0.284,0.514,0.53,0.597,0.678,1.0,0.519,0.374,0.25,0.238,0.236,0.226,0.206,0.195,0.183,0.175,0.168,0.157,0.156,0.144,0.128,0.123,0.119,0.116,0.115]
|
COD
|
2012084
|
C9H8N4
|
data_[H32C36N16]
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 [9.4500]
_cell_length_b [13.6890]
_cell_length_c [6.4390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9N4]
_chemical_formula_sum '[H32 C36 N16]'
_cell_volume [810.4475]
_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 0.0194 0.1940 0.8141 1.0
H H1 4 0.1250 0.0337 0.6150 1.0
H H2 4 0.1988 0.6289 0.8492 1.0
H H3 4 0.2628 0.2012 0.9915 1.0
H H4 4 0.2686 0.6156 0.2534 1.0
H H5 4 0.2830 0.0759 0.6270 1.0
H H6 4 0.4472 0.6228 0.9801 1.0
H H7 4 0.4856 0.1108 0.0965 1.0
C C8 4 0.0450 0.6250 0.4399 1.0
C C9 4 0.0513 0.1683 0.9543 1.0
C C10 4 0.1431 0.0977 0.3503 1.0
C C11 4 0.1953 0.1724 0.0619 1.0
C C12 4 0.2036 0.6213 0.5340 1.0
C C13 4 0.2612 0.6244 0.7533 1.0
C C14 4 0.3023 0.6168 0.4043 1.0
C C15 4 0.4101 0.6211 0.8299 1.0
C C16 4 0.4491 0.6141 0.4955 1.0
N N17 4 0.0004 0.0882 0.2577 1.0
N N18 4 0.1892 0.0652 0.5511 1.0
N N19 4 0.2450 0.1384 0.2588 1.0
N N20 4 0.4948 0.1157 0.7941 1.0
]
|
[0.332,0.655,0.434,0.334,0.728,0.673,0.504,0.484,0.358,0.911,0.655,0.976,0.935,0.814,0.51,0.862,0.697,0.826,0.289,0.778,1.0,0.914,0.876,0.806,0.785,0.596,0.579,0.538,0.428,0.413,0.412,0.357,0.353,0.297,0.291,0.288,0.258,0.249,0.244,0.244]
|
COD
|
2300736
|
GaNd
|
data_[Nd4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4329]
_cell_length_b [11.2460]
_cell_length_c [4.1735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGa]
_chemical_formula_sum '[Nd4 Ga4]'
_cell_volume [208.0590]
_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 0.3581 0.2500 1.0
Ga Ga1 4 0.0000 0.0701 0.2500 1.0
]
|
[0.481,0.353,0.608,0.803,0.423,0.902,0.738,0.919,0.844,0.73,0.584,0.782,0.899,0.338,0.487,0.56,0.795,0.941,0.724,0.929,1.0,0.953,0.676,0.549,0.531,0.415,0.371,0.296,0.263,0.242,0.185,0.127,0.083,0.015,0.01,0.01,0.01,0.008,0.006,0.006]
|
COD
|
2105071
|
C5H6ClCrNO3
|
data_[Cr2H12C10N2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [Cm]
_cell_length_a [7.7193]
_cell_length_b [8.6842]
_cell_length_c [6.3139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrH6C5NClO3]
_chemical_formula_sum '[Cr2 H12 C10 N2 Cl2 O6]'
_cell_volume [420.7425]
_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 0.1710 0.5000 0.2347 1.0
H H1 4 0.1274 0.1331 0.0715 1.0
H H2 4 0.2548 0.2617 0.8216 1.0
H H3 4 0.3750 0.1305 0.5641 1.0
C C4 4 0.2529 0.1547 0.8200 1.0
C C5 4 0.3249 0.0769 0.6695 1.0
C C6 4 0.1794 0.0796 0.9676 0.5
N N7 4 0.1794 0.0796 0.9676 0.5
Cl Cl8 2 0.3777 0.5000 0.4897 1.0
O O9 4 0.0586 0.3479 0.2549 1.0
O O10 2 0.2535 0.5000 0.0184 1.0
]
|
[0.393,0.287,0.277,0.345,0.345,0.345,0.277,0.579,0.535,0.534,0.49,0.392,0.392,0.433,0.388,0.648,0.453,0.157,0.453,0.536,1.0,0.753,0.747,0.743,0.405,0.403,0.397,0.35,0.344,0.29,0.284,0.238,0.237,0.234,0.234,0.173,0.147,0.143,0.142,0.14]
|
COD
|
4325471
|
C8H9F8N4NiSb
|
data_[Ni2Sb2H18C16N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [9.9359]
_cell_length_b [9.9359]
_cell_length_c [6.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NiSbH9C8(NF2)4]
_chemical_formula_sum '[Ni2 Sb2 H18 C16 N8 F16]'
_cell_volume [636.4713]
_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
Sb Sb1 2 0.0000 0.5000 0.4036 1.0
H H2 16 0.1225 0.2015 0.7098 1.0
H H3 2 0.0000 0.0000 0.5000 1.0
C C4 16 0.1761 0.2240 0.8312 1.0
N N5 8 0.1511 0.1511 0.0000 1.0
F F6 8 0.0000 0.3091 0.4095 1.0
F F7 4 0.0000 0.0000 0.3255 1.0
F F8 2 0.0000 0.5000 0.1174 1.0
F F9 2 0.0000 0.5000 0.6968 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
|
2312378
|
C20H14O6
|
data_[H28C40O12]
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 [3.8270]
_cell_length_b [35.3044]
_cell_length_c [6.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10O3]
_chemical_formula_sum '[H28 C40 O12]'
_cell_volume [774.2214]
_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 0.0643 0.2205 0.4737 1.0
H H1 4 0.0713 0.5305 0.6149 1.0
H H2 4 0.1598 0.7300 0.2978 1.0
H H3 4 0.2715 0.6124 0.1836 1.0
H H4 4 0.3527 0.6692 0.8018 1.0
H H5 4 0.4178 0.7330 0.1780 1.0
H H6 4 0.4795 0.0761 0.6241 1.0
C C7 4 0.0013 0.5565 0.5804 1.0
C C8 4 0.1278 0.5137 0.0772 1.0
C C9 4 0.1694 0.6219 0.6885 1.0
C C10 4 0.1990 0.7190 0.1802 1.0
C C11 4 0.2065 0.1328 0.0182 1.0
C C12 4 0.2682 0.5836 0.7359 1.0
C C13 4 0.3137 0.1733 0.0641 1.0
C C14 4 0.3535 0.5381 0.2118 1.0
C C15 4 0.3741 0.0667 0.1291 1.0
C C16 4 0.4754 0.1050 0.1762 1.0
O O17 4 0.0907 0.1988 0.9318 1.0
O O18 4 0.3224 0.6798 0.2368 1.0
O O19 4 0.4465 0.6472 0.8456 1.0
]
|
[0.312,0.26,0.435,0.988,0.995,0.642,0.595,0.723,0.56,0.529,0.781,0.531,0.941,0.851,0.558,0.174,0.056,0.942,0.831,0.783,1.0,0.725,0.304,0.198,0.167,0.16,0.148,0.131,0.118,0.1,0.094,0.093,0.083,0.081,0.07,0.063,0.059,0.057,0.057,0.054]
|
COD
|
2103564
|
C4H11ClN2O2
|
data_[H44C16N8Cl4O8]
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_12_12_1]
_cell_length_a [6.7490]
_cell_length_b [10.1624]
_cell_length_c [10.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C4N2ClO2]
_chemical_formula_sum '[H44 C16 N8 Cl4 O8]'
_cell_volume [724.7692]
_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 0.0110 0.9822 0.1183 1.0
H H1 4 0.0485 0.5575 0.0198 1.0
H H2 4 0.0578 0.6876 0.8373 1.0
H H3 4 0.0626 0.8259 0.1111 1.0
H H4 4 0.0968 0.4690 0.9023 1.0
H H5 4 0.1159 0.6907 0.5922 1.0
H H6 4 0.1315 0.9016 0.2322 1.0
H H7 4 0.2048 0.4441 0.2268 1.0
H H8 4 0.2335 0.4890 0.4952 1.0
H H9 4 0.2381 0.8351 0.5333 1.0
H H10 4 0.2442 0.1641 0.4158 1.0
C C11 4 0.1408 0.2507 0.1832 1.0
C C12 4 0.1451 0.5383 0.9558 1.0
C C13 4 0.1639 0.3663 0.2750 1.0
C C14 4 0.1821 0.6600 0.8772 1.0
N N15 4 0.0331 0.8929 0.1674 1.0
N N16 4 0.2159 0.7622 0.5989 1.0
Cl Cl17 4 0.1420 0.0391 0.8719 1.0
O O18 4 0.0026 0.6760 0.3087 1.0
O O19 4 0.2494 0.7611 0.9587 1.0
]
|
[0.842,0.489,0.21,0.341,0.309,0.409,0.307,0.366,0.198,0.613,0.483,0.676,0.297,0.498,0.967,0.922,0.402,0.215,0.639,0.392,1.0,0.916,0.82,0.794,0.781,0.62,0.614,0.607,0.595,0.567,0.549,0.54,0.498,0.494,0.48,0.48,0.479,0.459,0.454,0.444]
|
COD
|
2013998
|
Cl4H6O3Sn
|
data_[Sn4H24Cl16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3620]
_cell_length_b [11.0710]
_cell_length_c [11.8950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH6Cl4O3]
_chemical_formula_sum '[Sn4 H24 Cl16 O12]'
_cell_volume [837.8027]
_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 0.3686 0.2353 0.6635 1.0
H H1 4 0.1160 0.7420 0.1380 1.0
H H2 4 0.1240 0.6610 0.0460 1.0
H H3 4 0.3970 0.7110 0.5080 1.0
H H4 4 0.4180 0.6470 0.1730 1.0
H H5 4 0.4460 0.0750 0.2970 1.0
H H6 4 0.4500 0.1500 0.9750 1.0
Cl Cl7 4 0.0996 0.1229 0.1401 1.0
Cl Cl8 4 0.2163 0.1347 0.8224 1.0
Cl Cl9 4 0.2391 0.0927 0.5303 1.0
Cl Cl10 4 0.3079 0.6305 0.8135 1.0
O O11 4 0.1885 0.7091 0.0874 1.0
O O12 4 0.4723 0.6665 0.4691 1.0
O O13 4 0.4866 0.6328 0.2303 1.0
]
|
[0.523,0.354,0.414,0.178,0.598,0.508,0.505,0.588,0.557,0.512,0.67,0.371,0.188,0.345,0.752,0.428,0.511,0.178,0.227,0.512,1.0,0.878,0.823,0.704,0.676,0.645,0.628,0.617,0.577,0.552,0.498,0.494,0.493,0.474,0.46,0.442,0.434,0.409,0.409,0.406]
|
COD
|
2105134
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1205]
_cell_length_b [11.9873]
_cell_length_c [9.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [343.4973]
_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 0.1256 0.2109 0.9978 1.0
Cu Cu1 4 0.3753 0.6066 0.2330 1.0
C C2 4 0.4550 0.6405 0.7709 1.0
O O3 4 0.1090 0.1520 0.4057 1.0
O O4 4 0.1550 0.0820 0.1183 1.0
O O5 4 0.3250 0.6380 0.6336 1.0
O O6 4 0.3690 0.0558 0.6600 1.0
O O7 4 0.4300 0.7334 0.8399 1.0
]
|
[0.668,0.668,0.196,0.196,0.196,0.196,0.728,0.728,0.668,0.668,0.196,0.196,0.196,0.81,0.81,0.665,0.691,0.691,0.665,0.665,1.0,0.996,0.776,0.772,0.769,0.764,0.644,0.631,0.543,0.539,0.53,0.526,0.51,0.405,0.391,0.371,0.37,0.364,0.362,0.332]
|
COD
|
2019533
|
C7H8N2OS
|
data_[H32C28S4N8O4]
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/m]
_cell_length_a [16.1580]
_cell_length_b [6.9860]
_cell_length_c [6.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H8C7SN2O]
_chemical_formula_sum '[H32 C28 S4 N8 O4]'
_cell_volume [761.3512]
_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 0.0261 0.0708 0.2289 0.5
H H1 8 0.0408 0.1500 0.2371 0.5
H H2 8 0.0993 0.1196 0.5198 0.5
H H3 8 0.1033 0.1025 0.5519 0.5
H H4 8 0.1197 0.1195 0.0363 0.5
H H5 8 0.1263 0.1030 0.0108 0.5
H H6 4 0.1007 0.5000 0.4288 1.0
H H7 4 0.2109 0.5000 0.9570 1.0
C C8 8 0.0678 0.0280 0.2531 0.5
C C9 4 0.1149 0.0000 0.4659 1.0
C C10 4 0.1299 0.0000 0.1049 1.0
C C11 4 0.1387 0.5000 0.7082 1.0
C C12 4 0.2054 0.0000 0.4320 1.0
C C13 4 0.2120 0.0000 0.2368 1.0
C C14 4 0.2210 0.5000 0.4249 1.0
S S15 4 0.0473 0.5000 0.7968 1.0
N N16 4 0.1464 0.5000 0.5100 1.0
N N17 4 0.2120 0.5000 0.8311 1.0
O O18 4 0.2174 0.5000 0.2434 1.0
]
|
[0.283,0.582,0.482,0.996,0.185,0.617,0.218,0.227,0.6,0.206,0.34,0.123,0.69,0.293,0.637,0.79,0.734,0.247,0.465,0.95,1.0,0.177,0.164,0.133,0.122,0.103,0.093,0.088,0.086,0.075,0.072,0.067,0.062,0.057,0.056,0.05,0.049,0.048,0.047,0.045]
|
COD
|
2014856
|
Ga3O20P6Rb
|
data_[Rb4Ga12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.0017]
_cell_length_b [13.0822]
_cell_length_c [12.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [RbGa3(P3O10)2]
_chemical_formula_sum '[Rb4 Ga12 P24 O80]'
_cell_volume [1579.4208]
_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 0.0275 0.5000 0.0000 1.0
Ga Ga1 4 0.0000 0.2450 0.7500 1.0
Ga Ga2 4 0.0000 0.2939 0.2500 1.0
Ga Ga3 4 0.1355 0.0000 0.0000 1.0
P P4 8 0.0552 0.2047 0.4883 1.0
P P5 8 0.2306 0.1361 0.3172 1.0
P P6 8 0.2382 0.0647 0.7766 1.0
O O7 8 0.0147 0.2900 0.4118 1.0
O O8 8 0.0339 0.1113 0.0208 1.0
O O9 8 0.0796 0.2418 0.6034 1.0
O O10 8 0.1220 0.3547 0.8007 1.0
O O11 8 0.1292 0.1406 0.7913 1.0
O O12 8 0.1299 0.4008 0.2336 1.0
O O13 8 0.1408 0.1923 0.2400 1.0
O O14 8 0.1900 0.0184 0.3143 1.0
O O15 8 0.1994 0.1642 0.4428 1.0
O O16 8 0.2445 0.4948 0.3857 1.0
]
|
[0.329,0.565,0.886,0.863,0.736,0.415,0.682,0.633,0.433,0.82,0.507,0.345,0.698,0.981,0.938,0.428,0.783,0.812,0.953,0.654,1.0,0.308,0.307,0.286,0.25,0.242,0.241,0.236,0.224,0.222,0.22,0.217,0.206,0.205,0.195,0.188,0.187,0.182,0.173,0.169]
|
COD
|
2200782
|
H16O16S2Zn2
|
data_[Zn4H32S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9040]
_cell_length_b [13.5190]
_cell_length_c [9.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8SO8]
_chemical_formula_sum '[Zn4 H32 S4 O32]'
_cell_volume [629.1844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1489 0.1033 0.2186 1.0
H H1 4 0.0530 0.2360 0.8040 1.0
H H2 4 0.0950 0.5260 0.1590 1.0
H H3 4 0.0990 0.2050 0.6950 1.0
H H4 4 0.1140 0.0850 0.4550 1.0
H H5 4 0.1670 0.1220 0.9940 1.0
H H6 4 0.3750 0.6770 0.0580 1.0
H H7 4 0.3760 0.6090 0.9600 1.0
H H8 4 0.3870 0.1860 0.0700 1.0
S S9 4 0.3707 0.6079 0.6765 1.0
O O10 4 0.0139 0.5779 0.1464 1.0
O O11 4 0.0340 0.2492 0.2167 1.0
O O12 4 0.2458 0.5501 0.7438 1.0
O O13 4 0.2586 0.5731 0.5047 1.0
O O14 4 0.3088 0.7125 0.6757 1.0
O O15 4 0.3138 0.1409 0.0862 1.0
O O16 4 0.3204 0.0922 0.7124 1.0
O O17 4 0.4447 0.6246 0.0582 1.0
]
|
[0.276,0.798,0.511,0.145,0.479,0.984,0.598,0.718,0.429,0.301,0.208,0.255,0.406,0.815,0.518,0.368,0.426,0.337,0.39,0.601,1.0,0.926,0.914,0.896,0.528,0.48,0.474,0.46,0.44,0.398,0.377,0.347,0.344,0.34,0.331,0.308,0.307,0.296,0.278,0.277]
|
COD
|
2226599
|
C5H5CoN7O2
|
data_[Co4H20C20N28O8]
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 [7.0891]
_cell_length_b [10.1220]
_cell_length_c [12.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH5C5N7O2]
_chemical_formula_sum '[Co4 H20 C20 N28 O8]'
_cell_volume [837.3675]
_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 0.3099 0.6108 0.4616 1.0
H H1 4 0.0450 0.1360 0.1730 1.0
H H2 4 0.0780 0.0340 0.1260 1.0
H H3 4 0.2529 0.1337 0.5356 1.0
H H4 4 0.2669 0.5371 0.9184 1.0
H H5 4 0.2724 0.0936 0.7183 1.0
C C6 4 0.2650 0.0474 0.5627 1.0
C C7 4 0.2719 0.5579 0.9909 1.0
C C8 4 0.2756 0.0249 0.6704 1.0
C C9 4 0.2908 0.6985 0.1258 1.0
C C10 4 0.2914 0.6065 0.2052 1.0
N N11 4 0.1639 0.2344 0.3363 1.0
N N12 4 0.2624 0.1837 0.8945 1.0
N N13 4 0.2849 0.6814 0.0197 1.0
N N14 4 0.2971 0.6840 0.6749 1.0
N N15 4 0.3036 0.6727 0.3013 1.0
N N16 4 0.3051 0.6973 0.7803 1.0
N N17 4 0.3650 0.0988 0.9564 1.0
O O18 4 0.0066 0.1028 0.1162 1.0
O O19 4 0.2961 0.5687 0.6237 1.0
]
|
[0.43,0.171,0.345,0.3,0.558,0.505,0.394,0.512,0.745,0.438,0.592,0.531,0.487,0.435,0.594,0.285,0.647,0.678,0.671,0.627,1.0,0.474,0.427,0.312,0.288,0.285,0.274,0.264,0.263,0.258,0.256,0.245,0.229,0.218,0.212,0.193,0.193,0.183,0.178,0.177]
|
COD
|
2221851
|
C14H14Cl2Sn
|
data_[Sn4H56C56Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7710]
_cell_length_b [4.8019]
_cell_length_c [12.0808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH14(C7Cl)2]
_chemical_formula_sum '[Sn4 H56 C56 Cl8]'
_cell_volume [1377.5984]
_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 0.0075 0.7500 1.0
H H1 8 0.0716 0.2854 0.8816 1.0
H H2 8 0.0942 0.2992 0.7588 1.0
H H3 8 0.0983 0.1044 0.5035 1.0
H H4 8 0.1563 0.0694 0.1938 1.0
H H5 8 0.1654 0.4436 0.5508 1.0
H H6 8 0.2228 0.4111 0.2411 1.0
H H7 8 0.2282 0.4048 0.9204 1.0
C C8 8 0.0785 0.1737 0.8146 1.0
C C9 8 0.1206 0.0502 0.3438 1.0
C C10 8 0.1237 0.1650 0.4499 1.0
C C11 8 0.1580 0.1448 0.2666 1.0
C C12 8 0.1636 0.3673 0.4782 1.0
C C13 8 0.1976 0.3477 0.2947 1.0
C C14 8 0.2007 0.4580 0.4008 1.0
Cl Cl15 8 0.0268 0.3129 0.1128 1.0
]
|
[0.973,0.425,0.647,0.603,0.307,0.973,0.371,0.256,0.634,0.166,0.523,0.425,0.685,0.459,0.932,0.928,0.226,0.709,0.826,0.509,1.0,0.912,0.765,0.723,0.687,0.678,0.653,0.642,0.637,0.591,0.591,0.565,0.564,0.546,0.523,0.49,0.476,0.47,0.457,0.431]
|
COD
|
2013240
|
Cl18KNb6Y
|
data_[K3Y3Nb18Cl54]
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
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.2527]
_cell_length_b [9.2527]
_cell_length_c [25.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KY(NbCl3)6]
_chemical_formula_sum '[K3 Y3 Nb18 Cl54]'
_cell_volume [1883.9625]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2223 0.5
Y Y1 3 -0.0000 0.0000 0.5000 1.0
Nb Nb2 18 0.0407 0.8417 0.0468 1.0
Cl Cl3 18 0.0336 0.7846 0.4405 1.0
Cl Cl4 18 0.0477 0.8142 0.8896 1.0
Cl Cl5 18 0.0547 0.8084 0.6674 1.0
]
|
[0.74,0.524,0.914,0.617,0.23,0.743,0.771,0.87,0.724,0.78,0.457,0.703,0.557,0.588,0.352,0.556,0.762,0.826,0.976,0.914,1.0,0.973,0.897,0.34,0.263,0.254,0.217,0.208,0.172,0.164,0.162,0.159,0.153,0.145,0.144,0.137,0.131,0.121,0.115,0.104]
|
COD
|
2201786
|
C3H8N4O2
|
data_[H32C12N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3173]
_cell_length_b [16.0870]
_cell_length_c [9.4987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3(N2O)2]
_chemical_formula_sum '[H32 C12 N16 O8]'
_cell_volume [616.9250]
_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 0.0320 0.2150 0.6330 1.0
H H1 4 0.0504 0.1468 0.8844 1.0
H H2 4 0.0519 0.0530 0.9239 1.0
H H3 4 0.1692 0.5184 0.8882 1.0
H H4 4 0.2470 0.7338 0.0180 1.0
H H5 4 0.3431 0.0229 0.7671 1.0
H H6 4 0.3520 0.1168 0.7300 1.0
H H7 4 0.3813 0.1029 0.9753 1.0
C C8 4 0.1718 0.0962 0.8974 1.0
C C9 4 0.2208 0.0741 0.7530 1.0
C C10 4 0.2447 0.6247 0.9667 1.0
N N11 4 0.0872 0.5648 0.8741 1.0
N N12 4 0.1328 0.7016 0.9482 1.0
N N13 4 0.2963 0.1485 0.3155 1.0
N N14 4 0.4733 0.0968 0.4227 1.0
O O15 4 0.0374 0.1203 0.2250 1.0
O O16 4 0.3829 0.2218 0.3024 1.0
]
|
[0.273,0.238,0.549,0.451,0.23,0.727,0.538,0.697,0.534,0.266,0.751,0.485,0.341,0.792,0.718,0.43,0.7,0.63,0.62,0.805,1.0,0.593,0.575,0.534,0.322,0.27,0.261,0.255,0.254,0.221,0.181,0.173,0.155,0.154,0.152,0.12,0.107,0.104,0.1,0.09]
|
COD
|
2239291
|
C7H4F2O3
|
data_[H16C28O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4252]
_cell_length_b [6.8145]
_cell_length_c [12.3467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7O3F2]
_chemical_formula_sum '[H16 C28 O12 F8]'
_cell_volume [680.6699]
_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 0.1326 0.1580 0.9146 1.0
H H1 4 0.2630 0.2103 0.1287 1.0
H H2 4 0.3538 0.6024 0.2830 1.0
H H3 4 0.4447 0.1484 0.4308 1.0
C C4 4 0.1311 0.6375 0.4258 1.0
C C5 4 0.1635 0.0525 0.9701 1.0
C C6 4 0.1781 0.7056 0.0071 1.0
C C7 4 0.2421 0.0826 0.0977 1.0
C C8 4 0.2602 0.7331 0.1357 1.0
C C9 4 0.2917 0.5745 0.6824 1.0
C C10 4 0.3777 0.5412 0.8182 1.0
O O11 4 0.3063 0.5705 0.2084 1.0
O O12 4 0.3958 0.1426 0.3536 1.0
O O13 4 0.4309 0.6780 0.8958 1.0
F F14 4 0.0524 0.6735 0.3016 1.0
F F15 4 0.1461 0.5223 0.9595 1.0
]
|
[0.451,0.976,0.497,0.48,0.447,0.217,0.443,0.346,0.334,0.311,0.181,0.26,0.316,0.865,0.518,0.521,0.45,0.651,0.829,0.357,1.0,0.129,0.119,0.102,0.072,0.071,0.059,0.057,0.049,0.041,0.04,0.036,0.034,0.034,0.033,0.03,0.029,0.028,0.027,0.027]
|
COD
|
1544291
|
C6H14N2O6P2
|
data_[P8H56C24N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6564]
_cell_length_b [12.3755]
_cell_length_c [7.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH7C3NO3]
_chemical_formula_sum '[P8 H56 C24 N8 O24]'
_cell_volume [1157.6058]
_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
[
P P0 8 0.1264 0.3815 0.0736 1.0
H H1 8 0.0635 0.2459 0.4420 1.0
H H2 8 0.0859 0.1605 0.8848 1.0
H H3 8 0.1013 0.4605 0.5730 1.0
H H4 8 0.1304 0.2300 0.3510 1.0
H H5 8 0.1469 0.3728 0.9290 1.0
H H6 8 0.1616 0.1867 0.5368 1.0
H H7 8 0.1718 0.0011 0.5236 1.0
C C8 8 0.0511 0.0981 0.3331 1.0
C C9 8 0.0513 0.0953 0.8311 1.0
C C10 8 0.1029 0.0013 0.4141 1.0
N N11 8 0.1056 0.1991 0.4228 1.0
O O12 8 0.0057 0.3595 0.0019 1.0
O O13 8 0.1554 0.4979 0.6328 1.0
O O14 8 0.2019 0.3102 0.2382 1.0
]
|
[0.72,0.348,0.612,0.471,0.594,0.917,0.59,0.804,0.414,0.892,0.428,0.823,0.459,0.843,0.805,0.812,0.464,0.321,0.29,0.727,1.0,0.919,0.848,0.666,0.369,0.322,0.274,0.262,0.259,0.25,0.226,0.223,0.215,0.193,0.181,0.181,0.177,0.174,0.173,0.172]
|
COD
|
2311106
|
C3H7NO2
|
data_[H28C12N4O8]
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 [5.7882]
_cell_length_b [5.9534]
_cell_length_c [12.2772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [423.0658]
_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 0.0175 0.5830 0.1482 1.0
H H1 4 0.0684 0.8687 0.6053 1.0
H H2 4 0.1312 0.1964 0.1093 1.0
H H3 4 0.1613 0.5738 0.7478 1.0
H H4 4 0.1920 0.7051 0.0569 1.0
H H5 4 0.1963 0.6937 0.5039 1.0
H H6 4 0.2092 0.7877 0.1891 1.0
C C7 4 0.1003 0.9441 0.8591 1.0
C C8 4 0.1453 0.5309 0.6612 1.0
C C9 4 0.1966 0.7361 0.5909 1.0
N N10 4 0.1838 0.6493 0.1377 1.0
O O11 4 0.1253 0.7724 0.9160 1.0
O O12 4 0.2388 0.9436 0.3157 1.0
]
|
[0.693,0.234,0.376,0.484,0.718,0.513,0.513,0.74,0.74,0.545,0.545,0.743,0.624,0.515,0.411,0.411,0.916,0.63,0.63,0.231,1.0,0.809,0.766,0.496,0.483,0.364,0.361,0.353,0.351,0.34,0.339,0.25,0.249,0.235,0.212,0.21,0.2,0.185,0.183,0.183]
|
COD
|
2230974
|
Ca3H12MnO17S2
|
data_[Ca6Mn2H24S4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [8.5405]
_cell_length_b [8.5405]
_cell_length_c [10.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Ca3MnH12S2O17]
_chemical_formula_sum '[Ca6 Mn2 H24 S4 O34]'
_cell_volume [682.8083]
_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 6 0.1514 0.8479 0.2500 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
H H2 12 0.0760 0.5550 0.6930 1.0
H H3 12 0.1250 0.8360 0.5760 1.0
S S4 4 0.3333 0.6667 0.0254 1.0
O O5 12 0.0966 0.8945 0.6107 1.0
O O6 12 0.2365 0.7581 0.0689 1.0
O O7 6 0.0153 0.5147 0.7500 1.0
O O8 4 0.3333 0.6667 0.8885 1.0
]
|
[0.47,0.47,0.295,0.295,0.608,0.608,0.563,0.728,0.728,0.772,0.494,0.231,0.231,0.368,0.943,0.943,0.446,0.386,0.964,0.711,1.0,0.921,0.77,0.756,0.661,0.653,0.523,0.465,0.453,0.431,0.396,0.391,0.375,0.331,0.319,0.315,0.314,0.305,0.29,0.29]
|
COD
|
2103708
|
C6H11NO2
|
data_[H44C24N4O8]
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 [Pca2_1]
_cell_length_a [9.8790]
_cell_length_b [8.4100]
_cell_length_c [8.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H11C6NO2]
_chemical_formula_sum '[H44 C24 N4 O8]'
_cell_volume [685.4297]
_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 0.0128 0.9653 0.4441 1.0
H H1 4 0.0194 0.4829 0.7325 1.0
H H2 4 0.0697 0.9125 0.7356 1.0
H H3 4 0.0829 0.6022 0.6060 1.0
H H4 4 0.1094 0.3291 0.3494 1.0
H H5 4 0.1095 0.7493 0.0338 1.0
H H6 4 0.1742 0.1680 0.5888 1.0
H H7 4 0.1826 0.5335 0.9089 1.0
H H8 4 0.2003 0.2137 0.7604 1.0
H H9 4 0.2204 0.8401 0.9320 1.0
H H10 4 0.2440 0.6331 0.2734 1.0
C C11 4 0.0295 0.8537 0.8261 1.0
C C12 4 0.0534 0.2870 0.2612 1.0
C C13 4 0.0542 0.5898 0.7178 1.0
C C14 4 0.1409 0.7728 0.9250 1.0
C C15 4 0.1443 0.2349 0.1256 1.0
C C16 4 0.1724 0.6214 0.8338 1.0
N N17 4 0.2286 0.2017 0.6626 1.0
O O18 4 0.0554 0.0445 0.4167 1.0
O O19 4 0.0996 0.2189 0.9847 1.0
]
|
[0.235,0.195,0.195,0.352,0.352,0.259,0.259,0.261,0.261,0.335,0.232,0.335,0.232,0.264,0.375,0.199,0.199,0.239,0.313,0.313,1.0,0.869,0.842,0.604,0.588,0.504,0.49,0.46,0.451,0.392,0.391,0.39,0.367,0.333,0.326,0.31,0.301,0.277,0.265,0.255]
|
COD
|
2242283
|
C10H13N7
|
data_[H52C40N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5070]
_cell_length_b [12.2470]
_cell_length_c [13.6340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C10N7]
_chemical_formula_sum '[H52 C40 N28]'
_cell_volume [1237.0873]
_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 0.0633 0.2547 0.4706 1.0
H H1 8 0.1310 0.2040 0.1815 1.0
H H2 8 0.1355 0.2284 0.6373 1.0
H H3 8 0.1855 0.4785 0.9649 1.0
H H4 8 0.2240 0.3866 0.8132 1.0
H H5 8 0.2320 0.0034 0.8683 1.0
H H6 4 0.0000 0.1110 0.7500 1.0
C C7 8 0.0014 0.2027 0.5017 1.0
C C8 8 0.0440 0.1865 0.6016 1.0
C C9 8 0.1353 0.1410 0.0535 1.0
C C10 8 0.1719 0.0542 0.9017 1.0
C C11 8 0.2225 0.0648 0.0015 1.0
N N12 8 0.0402 0.1129 0.8493 1.0
N N13 8 0.1818 0.1538 0.1523 1.0
N N14 4 0.0000 0.3333 0.2500 1.0
N N15 4 0.0000 0.4287 0.2500 1.0
N N16 4 0.0000 0.4749 0.7500 1.0
]
|
[0.332,0.357,0.572,0.438,0.465,0.337,0.218,0.365,0.326,0.678,0.59,0.177,0.433,0.477,0.267,0.572,0.375,0.646,0.313,0.288,1.0,0.776,0.603,0.429,0.374,0.343,0.28,0.267,0.238,0.22,0.205,0.193,0.188,0.182,0.173,0.169,0.168,0.156,0.149,0.147]
|
COD
|
2015932
|
Cl2O3SeZn2
|
data_[Zn8Se4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6699]
_cell_length_b [10.2612]
_cell_length_c [7.6571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2SeCl2O3]
_chemical_formula_sum '[Zn8 Se4 Cl8 O12]'
_cell_volume [593.4693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0850 0.2214 0.6267 1.0
Zn Zn1 4 0.2306 0.5125 0.3956 1.0
Se Se2 4 0.1859 0.0327 0.3144 1.0
Cl Cl3 4 0.2252 0.7227 0.4661 1.0
Cl Cl4 4 0.4040 0.0974 0.7434 1.0
O O5 4 0.0147 0.0455 0.7203 1.0
O O6 4 0.1239 0.1819 0.3796 1.0
O O7 4 0.1921 0.0892 0.1058 1.0
]
|
[0.573,0.535,0.522,0.443,0.792,0.334,0.956,0.651,0.695,0.13,0.443,0.791,0.328,0.441,0.644,0.566,0.397,0.262,0.509,0.534,1.0,0.901,0.886,0.815,0.794,0.781,0.732,0.675,0.667,0.66,0.632,0.611,0.607,0.573,0.571,0.533,0.511,0.504,0.501,0.5]
|
COD
|
2204491
|
C10H9NO
|
data_[H36C40N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9367]
_cell_length_b [20.4610]
_cell_length_c [10.0799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10NO]
_chemical_formula_sum '[H36 C40 N4 O4]'
_cell_volume [809.4078]
_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 0.0452 0.0475 0.6982 1.0
H H1 4 0.0979 0.2424 0.6563 1.0
H H2 4 0.2459 0.0343 0.4913 1.0
H H3 4 0.2606 0.6648 0.4830 1.0
H H4 4 0.2962 0.5496 0.3595 1.0
H H5 4 0.3058 0.2288 0.4509 1.0
H H6 4 0.3502 0.0730 0.0750 1.0
H H7 4 0.3950 0.7019 0.2080 1.0
H H8 4 0.4021 0.5002 0.6180 1.0
C C9 4 0.0494 0.1464 0.6997 1.0
C C10 4 0.0840 0.6543 0.6672 1.0
C C11 4 0.0960 0.0840 0.6486 1.0
C C12 4 0.1286 0.2005 0.6236 1.0
C C13 4 0.1802 0.6600 0.5668 1.0
C C14 4 0.2174 0.0761 0.5246 1.0
C C15 4 0.2523 0.1923 0.5002 1.0
C C16 4 0.2975 0.1300 0.4488 1.0
C C17 4 0.4213 0.1211 0.3144 1.0
C C18 4 0.4614 0.0442 0.1399 1.0
N N19 4 0.4300 0.6618 0.2562 1.0
O O20 4 0.3539 0.0597 0.2692 1.0
]
|
[0.336,0.524,0.397,0.511,0.27,0.814,0.586,0.278,0.7,0.841,0.4,0.407,0.535,0.244,0.868,0.723,0.553,0.261,0.294,0.109,1.0,0.357,0.26,0.122,0.106,0.08,0.08,0.079,0.077,0.076,0.076,0.071,0.063,0.059,0.058,0.056,0.056,0.053,0.049,0.048]
|
COD
|
2223587
|
C7H7BrN2
|
data_[H28C28Br4N8]
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 [Cc]
_cell_length_a [5.7844]
_cell_length_b [15.8960]
_cell_length_c [8.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H7C7BrN2]
_chemical_formula_sum '[H28 C28 Br4 N8]'
_cell_volume [779.6007]
_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 0.0332 0.2950 0.6701 1.0
H H1 4 0.1516 0.3601 0.1788 1.0
H H2 4 0.1780 0.3027 0.8140 1.0
H H3 4 0.2972 0.0527 0.3503 1.0
H H4 4 0.3387 0.0894 0.8130 1.0
H H5 4 0.4102 0.4517 0.0762 1.0
H H6 4 0.4287 0.1873 0.3188 1.0
C C7 4 0.0755 0.4115 0.7337 1.0
C C8 4 0.1322 0.4178 0.1917 1.0
C C9 4 0.2611 0.4411 0.6501 1.0
C C10 4 0.2867 0.4724 0.1309 1.0
C C11 4 0.4201 0.0325 0.2945 1.0
C C12 4 0.4233 0.3856 0.5783 1.0
C C13 4 0.4453 0.0521 0.7733 1.0
Br Br14 4 0.0575 0.2085 0.4457 1.0
N N15 4 0.0515 0.3218 0.7619 1.0
N N16 4 0.0521 0.1560 0.0163 1.0
]
|
[0.34,0.29,0.342,0.342,0.366,0.366,0.366,0.405,0.516,0.444,0.538,0.434,0.801,0.596,0.801,0.447,0.447,0.39,0.43,0.596,1.0,0.966,0.918,0.906,0.86,0.775,0.696,0.679,0.667,0.662,0.654,0.611,0.606,0.585,0.578,0.524,0.523,0.497,0.49,0.475]
|
COD
|
2235212
|
C8H5ClN2O
|
data_[H40C64N16Cl8O8]
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 [22.4315]
_cell_length_b [3.7666]
_cell_length_c [18.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C8N2ClO]
_chemical_formula_sum '[H40 C64 N16 Cl8 O8]'
_cell_volume [1476.4006]
_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 0.0211 0.0084 0.5814 1.0
H H1 8 0.0597 0.1318 0.2098 1.0
H H2 8 0.1626 0.0140 0.2726 1.0
H H3 8 0.1956 0.3480 0.9567 1.0
H H4 8 0.2272 0.2508 0.7063 1.0
C C5 8 0.0628 0.0601 0.6064 1.0
C C6 8 0.0859 0.0240 0.1825 1.0
C C7 8 0.1012 0.2222 0.5661 1.0
C C8 8 0.1130 0.4595 0.4557 1.0
C C9 8 0.1473 0.0467 0.7202 1.0
C C10 8 0.1628 0.2959 0.6043 1.0
C C11 8 0.1853 0.2042 0.6810 1.0
C C12 8 0.2016 0.4738 0.5624 1.0
N N13 8 0.0766 0.3042 0.4889 1.0
N N14 8 0.1729 0.4473 0.9875 1.0
Cl Cl15 8 0.0874 0.4290 0.8603 1.0
O O16 8 0.2437 0.0555 0.9106 1.0
]
|
[0.851,0.751,0.807,0.641,0.844,0.66,0.862,0.112,0.585,0.33,0.308,0.902,0.563,0.181,0.396,0.716,0.226,0.483,0.606,0.963,1.0,0.338,0.178,0.165,0.147,0.146,0.144,0.13,0.127,0.108,0.102,0.091,0.088,0.083,0.083,0.075,0.051,0.039,0.038,0.038]
|
COD
|
2014900
|
BrOTi
|
data_[Ti4Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9366]
_cell_length_b [3.7852]
_cell_length_c [8.5010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiBrO]
_chemical_formula_sum '[Ti4 Br4 O4]'
_cell_volume [223.2058]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1209 0.2500 0.8873 1.0
Ti Ti1 2 0.3709 0.7500 0.1090 1.0
Br Br2 2 0.1265 0.7500 0.3316 1.0
Br Br3 2 0.3765 0.2500 0.6726 1.0
O O4 2 0.1225 0.7500 0.9466 1.0
O O5 2 0.3725 0.2500 0.0486 1.0
]
|
[0.588,0.308,0.722,0.866,0.599,0.673,0.351,0.472,0.559,0.875,0.626,0.651,0.777,0.697,0.834,0.834,0.614,0.799,0.919,0.732,1.0,0.774,0.705,0.67,0.421,0.396,0.333,0.322,0.316,0.294,0.244,0.215,0.213,0.205,0.182,0.182,0.181,0.139,0.128,0.123]
|
COD
|
2234863
|
C14H12O10Pb2S2
|
data_[H24Pb4C28S4O20]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4420]
_cell_length_b [12.6660]
_cell_length_c [6.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6PbC7SO5]
_chemical_formula_sum '[H24 Pb4 C28 S4 O20]'
_cell_volume [893.2428]
_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 0.0047 0.1654 0.8997 1.0
H H1 4 0.1544 0.0466 0.8245 1.0
H H2 4 0.1729 0.0953 0.2001 1.0
H H3 4 0.1892 0.6860 0.8075 1.0
H H4 4 0.1915 0.2172 0.2308 1.0
H H5 4 0.2576 0.1383 0.3890 1.0
Pb Pb6 4 0.4652 0.6385 0.6478 1.0
C C7 4 0.0110 0.6250 0.7148 1.0
C C8 4 0.0591 0.5054 0.0642 1.0
C C9 4 0.0786 0.0550 0.7391 1.0
C C10 4 0.1285 0.6372 0.8396 1.0
C C11 4 0.1528 0.5777 0.0066 1.0
C C12 4 0.2323 0.1495 0.2503 1.0
C C13 4 0.3489 0.1459 0.1424 1.0
S S14 4 0.3086 0.5879 0.1432 1.0
O O15 4 0.2901 0.6274 0.3396 1.0
O O16 4 0.3610 0.0171 0.6445 1.0
O O17 4 0.3804 0.6622 0.0349 1.0
O O18 4 0.3875 0.0588 0.0785 1.0
O O19 4 0.4068 0.2294 0.1052 1.0
]
|
[0.34,0.384,0.333,0.471,0.473,0.379,0.626,0.346,0.565,0.63,0.313,0.637,0.429,0.372,0.388,0.516,0.551,0.618,0.71,0.346,1.0,0.944,0.633,0.618,0.588,0.535,0.5,0.49,0.479,0.478,0.475,0.471,0.465,0.455,0.452,0.436,0.43,0.428,0.425,0.423]
|
COD
|
2300719
|
C3H7NO2
|
data_[H28C12N4O8]
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 [5.7840]
_cell_length_b [5.9530]
_cell_length_c [12.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [422.5514]
_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 0.0384 0.0962 0.1487 1.0
H H1 4 0.0799 0.3513 0.6044 1.0
H H2 4 0.1499 0.7057 0.1093 1.0
H H3 4 0.1595 0.0742 0.7396 1.0
H H4 4 0.1935 0.1924 0.5138 1.0
H H5 4 0.1991 0.1949 0.0672 1.0
H H6 4 0.2097 0.2684 0.1828 1.0
C C7 4 0.1005 0.4437 0.8590 1.0
C C8 4 0.1452 0.0304 0.6612 1.0
C C9 4 0.1968 0.2353 0.5909 1.0
N N10 4 0.1839 0.1497 0.1377 1.0
O O11 4 0.1255 0.2722 0.9161 1.0
O O12 4 0.2386 0.4440 0.3156 1.0
]
|
[0.323,0.231,0.383,0.343,0.604,0.371,0.365,0.513,0.513,0.341,0.341,0.508,0.508,0.415,0.188,0.626,0.296,0.417,0.417,0.54,1.0,0.995,0.645,0.586,0.377,0.331,0.324,0.212,0.21,0.208,0.206,0.199,0.196,0.137,0.136,0.133,0.13,0.122,0.12,0.108]
|
COD
|
2013938
|
C5H4CuN3S
|
data_[Cu2H8C10S2N6]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.8338]
_cell_length_b [10.5755]
_cell_length_c [8.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CuH4C5SN3]
_chemical_formula_sum '[Cu2 H8 C10 S2 N6]'
_cell_volume [338.3422]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2205 0.9707 0.0908 1.0
H H1 2 0.0656 0.8598 0.6376 1.0
H H2 2 0.1969 0.6486 0.6311 1.0
H H3 2 0.3656 0.5659 0.3945 1.0
H H4 2 0.3784 0.7008 0.1778 1.0
C C5 2 0.1329 0.8260 0.5433 1.0
C C6 2 0.2103 0.6992 0.5413 1.0
C C7 2 0.2772 0.2612 0.0848 1.0
C C8 2 0.3073 0.6508 0.4028 1.0
C C9 2 0.3163 0.7329 0.2739 1.0
S S10 2 0.3138 0.4170 0.0721 1.0
N N11 2 0.1476 0.9036 0.4198 1.0
N N12 2 0.2401 0.8551 0.2819 1.0
N N13 2 0.2517 0.1528 0.0953 1.0
]
|
[0.276,0.53,0.321,0.385,0.482,0.482,0.276,0.254,0.254,0.385,0.312,0.289,0.462,0.462,0.186,0.321,0.236,0.44,0.471,0.236,1.0,0.787,0.773,0.615,0.592,0.572,0.528,0.526,0.514,0.502,0.499,0.464,0.449,0.411,0.411,0.401,0.398,0.383,0.382,0.38]
|
COD
|
2228540
|
C7H6N2S3
|
data_[H24C28S12N8]
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 [5.7695]
_cell_length_b [7.6130]
_cell_length_c [20.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7S3N2]
_chemical_formula_sum '[H24 C28 S12 N8]'
_cell_volume [875.7248]
_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 0.0059 0.2400 0.5159 1.0
H H1 4 0.2041 0.5080 0.8011 1.0
H H2 4 0.2123 0.5220 0.9623 1.0
H H3 4 0.2604 0.2200 0.0364 1.0
H H4 4 0.3553 0.5010 0.9153 1.0
H H5 4 0.4636 0.2190 0.1436 1.0
C C6 4 0.0628 0.6001 0.8777 1.0
C C7 4 0.0654 0.5658 0.8113 1.0
C C8 4 0.1278 0.1128 0.7391 1.0
C C9 4 0.1383 0.1830 0.6057 1.0
C C10 4 0.3252 0.1920 0.7227 1.0
C C11 4 0.3298 0.2278 0.6559 1.0
C C12 4 0.4314 0.1533 0.8527 1.0
S S13 4 0.1494 0.0699 0.8241 1.0
S S14 4 0.4370 0.6527 0.5674 1.0
S S15 4 0.4414 0.7373 0.7100 1.0
N N16 4 0.1398 0.2111 0.5381 1.0
N N17 4 0.2569 0.5639 0.9292 1.0
]
|
[0.318,0.264,0.223,0.561,0.314,0.345,0.4,0.71,0.401,0.367,0.796,0.215,0.313,0.431,0.259,0.499,0.443,0.376,0.533,0.497,1.0,0.912,0.437,0.416,0.4,0.374,0.365,0.301,0.294,0.292,0.281,0.273,0.256,0.235,0.225,0.222,0.218,0.213,0.213,0.211]
|
COD
|
2229929
|
C6H12CoK2O12
|
data_[K4Co2H24C12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [C2/m]
_cell_length_a [9.4620]
_cell_length_b [11.0140]
_cell_length_c [7.7400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2CoH12(CO2)6]
_chemical_formula_sum '[K4 Co2 H24 C12 O24]'
_cell_volume [727.1317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2246 0.5000 0.5064 1.0
Co Co1 2 0.0000 0.0000 0.0000 1.0
H H2 8 0.0371 0.3657 0.9280 1.0
H H3 8 0.0690 0.2890 0.5650 1.0
H H4 8 0.1340 0.0550 0.7830 1.0
C C5 8 0.1433 0.2484 0.1464 1.0
C C6 4 0.0000 0.3130 0.0000 1.0
O O7 8 0.1547 0.1344 0.1531 1.0
O O8 8 0.2493 0.3168 0.2602 1.0
O O9 4 0.0000 0.3349 0.5000 1.0
O O10 4 0.0747 0.0000 0.7763 1.0
]
|
[0.689,0.332,0.553,0.279,0.961,0.431,0.729,0.842,0.464,0.48,0.321,0.582,0.774,0.693,0.568,0.604,0.918,0.506,0.571,0.928,1.0,0.986,0.928,0.731,0.717,0.665,0.656,0.623,0.62,0.391,0.384,0.36,0.356,0.351,0.332,0.325,0.317,0.309,0.299,0.297]
|
COD
|
2204445
|
C18H21AgClN3
|
data_[Ag3H63C54N9Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [14.6795]
_cell_length_b [14.6795]
_cell_length_c [7.5114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AgH21C18N3Cl]
_chemical_formula_sum '[Ag3 H63 C54 N9 Cl3]'
_cell_volume [1401.7612]
_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
[
Ag Ag0 3 0.0000 0.0000 0.9994 1.0
H H1 18 0.0023 0.4404 0.7924 0.5
H H2 18 0.0886 0.5602 0.8319 0.5
H H3 18 0.1362 0.3620 0.1117 0.5
H H4 9 0.0687 0.5343 0.4434 1.0
H H5 9 0.1024 0.2049 0.4804 1.0
H H6 9 0.1590 0.0795 0.6560 1.0
H H7 9 0.2212 0.1106 0.1655 1.0
C C8 9 0.0141 0.5070 0.8428 1.0
C C9 9 0.0201 0.5100 0.3473 1.0
C C10 9 0.0551 0.5275 0.1721 1.0
C C11 9 0.1750 0.3501 0.3689 1.0
C C12 9 0.2094 0.1047 0.7493 1.0
C C13 9 0.2107 0.7893 0.7124 1.0
N N14 9 0.1745 0.0873 0.9158 1.0
Cl Cl15 3 0.0000 0.0000 0.3464 1.0
]
|
[0.358,0.774,0.335,0.867,0.408,0.632,0.408,0.408,0.244,0.752,0.841,0.804,0.804,0.575,0.538,0.956,0.415,0.554,0.544,0.134,1.0,0.964,0.951,0.552,0.474,0.457,0.425,0.416,0.371,0.368,0.366,0.365,0.364,0.36,0.358,0.357,0.353,0.337,0.337,0.307]
|
COD
|
2226008
|
CrF7Pb2
|
data_[Cr4Pb8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4626]
_cell_length_b [11.2085]
_cell_length_c [9.5738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrPb2F7]
_chemical_formula_sum '[Cr4 Pb8 F28]'
_cell_volume [586.0524]
_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
[
Cr Cr0 4 0.3000 0.1328 0.2077 1.0
Pb Pb1 4 0.2193 0.6875 0.5553 1.0
Pb Pb2 4 0.2399 0.0609 0.6353 1.0
F F3 4 0.0430 0.2415 0.2594 1.0
F F4 4 0.0826 0.5003 0.6978 1.0
F F5 4 0.1204 0.6150 0.0059 1.0
F F6 4 0.2089 0.1752 0.0208 1.0
F F7 4 0.3978 0.0941 0.3938 1.0
F F8 4 0.4489 0.5321 0.3544 1.0
F F9 4 0.4719 0.7378 0.7859 1.0
]
|
[0.252,0.587,0.364,0.252,0.364,0.624,0.538,0.745,0.358,0.735,0.291,0.535,0.488,0.513,0.406,0.323,0.531,0.763,0.497,0.274,1.0,0.792,0.615,0.57,0.459,0.376,0.338,0.319,0.318,0.311,0.309,0.304,0.302,0.284,0.279,0.277,0.274,0.269,0.267,0.254]
|
COD
|
2241300
|
FeH4N2O4P
|
data_[Fe4P4H16N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.3114]
_cell_length_b [7.6680]
_cell_length_c [8.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [FePH4(NO2)2]
_chemical_formula_sum '[Fe4 P4 H16 N8 O16]'
_cell_volume [418.5512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1.0
P P1 4 0.2500 0.7500 0.2413 1.0
H H2 8 0.1360 0.1390 0.5120 1.0
H H3 8 0.1940 0.1320 0.6690 1.0
N N4 8 0.2344 0.1556 0.5781 1.0
O O5 8 0.0604 0.6990 0.6398 1.0
O O6 8 0.1898 0.5927 0.3402 1.0
]
|
[0.649,0.346,0.632,0.391,0.232,0.722,0.553,0.865,0.671,0.41,0.8,0.774,0.615,0.752,0.901,0.306,0.455,0.826,0.623,0.703,1.0,0.963,0.938,0.867,0.83,0.701,0.662,0.658,0.648,0.618,0.605,0.578,0.507,0.506,0.467,0.456,0.386,0.369,0.368,0.354]
|
COD
|
2210107
|
C3H10IN
|
data_[H20C6I2N2]
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 [P2_1/m]
_cell_length_a [5.5309]
_cell_length_b [8.2737]
_cell_length_c [7.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C3IN]
_chemical_formula_sum '[H20 C6 I2 N2]'
_cell_volume [315.5232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1850 0.6550 0.3530 1.0
H H1 4 0.2980 0.1000 0.6390 1.0
H H2 4 0.3100 0.1050 0.8630 1.0
H H3 4 0.4790 0.5060 0.2210 1.0
H H4 2 0.3380 0.7500 0.1180 1.0
H H5 2 0.3930 0.7500 0.4930 1.0
C C6 4 0.4065 0.1006 0.7625 1.0
C C7 2 0.2839 0.7500 0.3700 1.0
I I8 2 0.0382 0.2500 0.2033 1.0
N N9 2 0.4371 0.7500 0.2223 1.0
]
|
[0.524,0.378,0.452,0.444,0.531,0.532,0.59,0.37,0.39,0.935,0.448,0.315,0.448,0.376,0.586,0.845,0.605,0.563,0.665,0.692,1.0,0.906,0.878,0.855,0.809,0.8,0.786,0.729,0.715,0.677,0.675,0.665,0.656,0.656,0.651,0.639,0.636,0.635,0.631,0.625]
|
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