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
|
2201545
|
C4H14Cl4HgN2
|
data_[Hg2H28C8N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0820]
_cell_length_b [7.7200]
_cell_length_c [7.9960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH14C4(NCl2)2]
_chemical_formula_sum '[Hg2 H28 C8 N4 Cl8]'
_cell_volume [546.4591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1559 0.0159 0.6367 1.0
H H2 4 0.1799 0.5175 0.9659 1.0
H H3 4 0.2396 0.1394 0.5568 1.0
H H4 4 0.3391 0.6785 0.1818 1.0
H H5 4 0.4032 0.6259 0.9091 1.0
H H6 4 0.4164 0.5011 0.2442 1.0
H H7 4 0.4588 0.1674 0.4400 1.0
C C8 4 0.3626 0.5643 0.1443 1.0
C C9 4 0.4633 0.5824 0.0167 1.0
N N10 4 0.2203 0.0275 0.5684 1.0
Cl Cl11 4 0.0399 0.7326 0.7742 1.0
Cl Cl12 4 0.2697 0.0551 0.0535 1.0
]
|
[0.398,0.376,0.523,0.387,0.253,0.472,0.658,0.226,0.559,0.432,0.223,0.226,0.432,0.711,0.517,0.574,0.526,0.535,0.186,0.833,1.0,0.948,0.858,0.764,0.736,0.654,0.613,0.555,0.537,0.532,0.525,0.523,0.499,0.485,0.479,0.451,0.45,0.433,0.432,0.412]
|
COD
|
2205743
|
C28H36Cl2N4Ni
|
data_[Ni2H72C56N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [11.5830]
_cell_length_b [11.5830]
_cell_length_c [10.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [NiH36C28(N2Cl)2]
_chemical_formula_sum '[Ni2 H72 C56 N8 Cl4]'
_cell_volume [1441.8808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 16 0.0359 0.3621 0.6299 1.0
H H2 16 0.0532 0.2352 0.6771 1.0
H H3 16 0.0624 0.2254 0.1312 1.0
H H4 16 0.1164 0.3375 0.7441 1.0
H H5 8 0.1441 0.1441 0.5000 1.0
C C6 16 0.0900 0.3087 0.6653 1.0
C C7 16 0.1244 0.2212 0.0765 1.0
C C8 16 0.1909 0.2949 0.5792 1.0
C C9 8 0.2009 0.2009 0.5000 1.0
N N10 8 0.1304 0.1304 0.0000 1.0
Cl Cl11 4 0.0000 0.0000 0.2282 1.0
]
|
[0.251,0.17,0.125,0.391,0.379,0.366,0.12,0.272,0.258,0.518,0.518,0.428,0.453,0.627,0.241,0.384,0.48,0.624,0.512,0.476,1.0,0.776,0.773,0.685,0.655,0.609,0.57,0.531,0.527,0.461,0.435,0.421,0.413,0.39,0.359,0.336,0.334,0.319,0.318,0.314]
|
COD
|
2231611
|
C10H9NO
|
data_[H72C80N8O8]
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 [Pbca]
_cell_length_a [7.4348]
_cell_length_b [14.0589]
_cell_length_c [15.6401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C10NO]
_chemical_formula_sum '[H72 C80 N8 O8]'
_cell_volume [1634.7832]
_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 0.0697 0.1689 0.3123 1.0
H H1 8 0.0765 0.6704 0.5985 1.0
H H2 8 0.0831 0.5668 0.6456 1.0
H H3 8 0.1532 0.5569 0.2077 1.0
H H4 8 0.1597 0.0091 0.9659 1.0
H H5 8 0.1712 0.6798 0.9846 1.0
H H6 8 0.1869 0.6370 0.3971 1.0
H H7 8 0.2424 0.7380 0.7134 1.0
H H8 8 0.2490 0.6343 0.7605 1.0
C C9 8 0.0395 0.0436 0.6334 1.0
C C10 8 0.0546 0.5434 0.1732 1.0
C C11 8 0.0626 0.1956 0.5724 1.0
C C12 8 0.0787 0.1100 0.3390 1.0
C C13 8 0.1083 0.5621 0.9184 1.0
C C14 8 0.1417 0.6274 0.6358 1.0
C C15 8 0.1547 0.1284 0.6311 1.0
C C16 8 0.2245 0.0909 0.3900 1.0
C C17 8 0.2419 0.0040 0.4311 1.0
C C18 8 0.2446 0.6694 0.7071 1.0
N N19 8 0.0922 0.6535 0.9521 1.0
O O20 8 0.1136 0.2247 0.0504 1.0
]
|
[0.252,0.271,0.294,0.162,0.286,0.29,0.231,0.319,0.242,0.327,0.153,0.357,0.236,0.341,0.423,0.381,0.288,0.281,0.203,0.364,1.0,0.707,0.707,0.658,0.437,0.376,0.327,0.259,0.256,0.252,0.251,0.246,0.233,0.218,0.178,0.171,0.165,0.162,0.134,0.133]
|
COD
|
2016213
|
C9H15N3O3
|
data_[H90C54N18O18]
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 [R-3]
_cell_length_a [12.8094]
_cell_length_b [12.8094]
_cell_length_c [10.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H5C3NO]
_chemical_formula_sum '[H90 C54 N18 O18]'
_cell_volume [1532.5846]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0137 0.6456 0.2375 1.0
H H1 18 0.0266 0.4060 0.3386 1.0
H H2 18 0.0339 0.9047 0.3508 1.0
H H3 18 0.0359 0.9050 0.8758 1.0
H H4 18 0.0563 0.8484 0.7519 1.0
C C5 18 0.0350 0.9077 0.7842 1.0
C C6 18 0.0359 0.9084 0.2595 1.0
C C7 18 0.0666 0.8145 0.2134 1.0
N N8 18 0.0077 0.7075 0.2684 1.0
O O9 18 0.0302 0.5279 0.7939 1.0
]
|
[0.316,0.737,0.435,0.874,0.404,0.386,0.947,0.654,0.706,0.816,0.496,0.501,0.878,0.706,0.474,0.643,0.934,0.547,0.316,0.746,1.0,0.938,0.876,0.718,0.678,0.577,0.519,0.513,0.467,0.405,0.334,0.321,0.316,0.297,0.292,0.29,0.277,0.26,0.245,0.157]
|
COD
|
2226323
|
C8H20Cl4N2Pb
|
data_[H80Pb4C32N8Cl16]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7990]
_cell_length_b [24.0666]
_cell_length_c [7.9348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H20PbC8(NCl2)2]
_chemical_formula_sum '[H80 Pb4 C32 N8 Cl16]'
_cell_volume [1489.3256]
_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 0.0317 0.0293 0.2744 1.0
H H1 8 0.0571 0.1401 0.4326 1.0
H H2 8 0.0744 0.0654 0.6154 1.0
H H3 8 0.0954 0.6532 0.3211 1.0
H H4 8 0.1135 0.6159 0.6520 1.0
H H5 8 0.1816 0.6838 0.4600 1.0
H H6 8 0.2052 0.0540 0.3521 1.0
H H7 8 0.2150 0.5451 0.3377 1.0
H H8 8 0.2369 0.5238 0.5277 1.0
H H9 8 0.2463 0.1303 0.8987 1.0
Pb Pb10 4 0.0843 0.7500 0.9909 1.0
C C11 8 0.0016 0.5612 0.4853 1.0
C C12 8 0.0490 0.6188 0.5449 1.0
C C13 8 0.1016 0.0318 0.3783 1.0
C C14 8 0.1555 0.5265 0.4324 1.0
N N15 8 0.1553 0.6496 0.4188 1.0
Cl Cl16 8 0.0579 0.6316 0.0292 1.0
Cl Cl17 4 0.1125 0.2500 0.7026 1.0
Cl Cl18 4 0.2391 0.2500 0.1719 1.0
]
|
[0.082,0.294,0.406,0.792,0.283,0.249,0.283,0.176,0.508,0.163,0.306,0.266,0.547,0.456,0.772,0.533,0.299,0.54,0.814,0.857,1.0,0.767,0.682,0.679,0.653,0.594,0.553,0.532,0.466,0.46,0.399,0.387,0.376,0.368,0.365,0.362,0.352,0.35,0.327,0.318]
|
COD
|
2218672
|
C4H13I4N3Pb2
|
data_[H52Pb8C16I16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.0340]
_cell_length_b [9.2180]
_cell_length_c [11.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H13Pb2C4I4N3]
_chemical_formula_sum '[H52 Pb8 C16 I16 N12]'
_cell_volume [1741.6593]
_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 0.0555 0.6075 0.5195 1.0
H H1 8 0.0719 0.6143 0.3807 1.0
H H2 8 0.1133 0.0961 0.4425 1.0
H H3 8 0.1574 0.0282 0.5525 1.0
H H4 8 0.2078 0.0506 0.3260 1.0
H H5 8 0.2469 0.5639 0.9365 1.0
H H6 4 0.1533 0.7500 0.5558 1.0
Pb Pb7 4 0.0051 0.7500 0.9938 1.0
Pb Pb8 4 0.2303 0.2500 0.8688 1.0
C C9 8 0.0968 0.6130 0.4595 1.0
C C10 8 0.1441 0.0133 0.4684 1.0
I I11 8 0.0605 0.0013 0.8148 1.0
I I12 4 0.1672 0.2500 0.1366 1.0
I I13 4 0.1732 0.7500 0.1187 1.0
N N14 8 0.2165 0.0102 0.3986 1.0
N N15 4 0.1402 0.7500 0.4763 1.0
]
|
[0.358,0.562,0.411,0.317,0.507,0.365,0.584,0.177,0.697,0.121,0.438,0.681,0.75,0.303,0.438,0.552,0.484,0.368,0.212,0.379,1.0,0.43,0.374,0.364,0.298,0.294,0.261,0.249,0.247,0.238,0.229,0.224,0.218,0.206,0.205,0.205,0.203,0.203,0.192,0.183]
|
COD
|
2201827
|
C9H8N2O7
|
data_[H64C72N16O56]
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 [Fdd2]
_cell_length_a [13.2390]
_cell_length_b [14.6290]
_cell_length_c [10.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H8C9N2O7]
_chemical_formula_sum '[H64 C72 N16 O56]'
_cell_volume [2006.3589]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0139 0.1279 0.4152 1.0
H H1 16 0.0680 0.2702 0.4549 1.0
H H2 16 0.0697 0.0907 0.5428 1.0
H H3 16 0.1178 0.4812 0.8246 1.0
C C4 16 0.0094 0.2218 0.1287 1.0
C C5 16 0.0227 0.1376 0.5091 1.0
C C6 16 0.0640 0.2345 0.5359 1.0
C C7 16 0.0775 0.3678 0.0776 1.0
C C8 8 0.0000 0.0000 0.8899 1.0
N N9 16 0.0855 0.2871 0.1475 1.0
O O10 16 0.0089 0.1478 0.1788 1.0
O O11 16 0.0795 0.0173 0.9705 1.0
O O12 16 0.1086 0.1766 0.8265 1.0
O O13 8 0.0000 0.0000 0.7764 1.0
]
|
[0.48,0.841,0.48,0.59,0.845,0.845,0.911,0.987,0.593,0.69,0.332,0.569,0.569,0.899,0.984,0.475,0.911,0.987,0.755,0.593,1.0,0.625,0.499,0.494,0.468,0.407,0.334,0.29,0.289,0.282,0.213,0.158,0.144,0.139,0.129,0.103,0.091,0.065,0.031,0.029]
|
COD
|
2200416
|
C7H8O6
|
data_[H32C28O24]
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/c]
_cell_length_a [14.1500]
_cell_length_b [3.6220]
_cell_length_c [19.2459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H8C7O6]
_chemical_formula_sum '[H32 C28 O24]'
_cell_volume [763.5802]
_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 0.0501 0.3306 0.9847 1.0
H H1 4 0.0562 0.3730 0.6669 1.0
H H2 4 0.1093 0.0710 0.7901 1.0
H H3 4 0.3180 0.3675 0.8507 1.0
H H4 4 0.3622 0.2858 0.2748 1.0
H H5 4 0.3788 0.2436 0.4565 1.0
H H6 4 0.4055 0.0105 0.6347 1.0
H H7 4 0.4389 0.3636 0.9042 1.0
C C8 4 0.0998 0.1910 0.9124 1.0
C C9 4 0.1165 0.2430 0.9905 1.0
C C10 4 0.1965 0.0606 0.9172 1.0
C C11 4 0.2277 0.1750 0.0732 1.0
C C12 4 0.2420 0.2720 0.1544 1.0
C C13 4 0.3073 0.0162 0.5004 1.0
C C14 4 0.3249 0.0440 0.0784 1.0
O O15 4 0.0065 0.2679 0.6714 1.0
O O16 4 0.1624 0.4049 0.1523 1.0
O O17 4 0.1880 0.0075 0.8430 1.0
O O18 4 0.3523 0.2043 0.2302 1.0
O O19 4 0.3789 0.4879 0.8687 1.0
O O20 4 0.4031 0.1394 0.5049 1.0
]
|
[0.57,0.564,0.282,0.577,0.07,0.884,0.636,0.897,0.402,0.852,0.339,0.448,0.435,0.141,0.662,0.568,0.552,0.902,0.809,0.706,1.0,0.898,0.674,0.442,0.342,0.306,0.303,0.299,0.269,0.263,0.251,0.246,0.234,0.226,0.225,0.216,0.207,0.201,0.193,0.193]
|
COD
|
2201733
|
C14H12N2S4
|
data_[H24C28S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3660]
_cell_length_b [15.4110]
_cell_length_c [7.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7S2N]
_chemical_formula_sum '[H24 C28 S8 N4]'
_cell_volume [753.1560]
_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 0.0198 0.0822 0.2502 1.0
H H1 4 0.0649 0.6312 0.6612 1.0
H H2 4 0.2592 0.0109 0.7138 1.0
H H3 4 0.3190 0.5314 0.5691 1.0
H H4 4 0.3934 0.1181 0.3340 1.0
H H5 4 0.4694 0.1010 0.5275 1.0
C C6 4 0.0126 0.0491 0.3511 1.0
C C7 4 0.1553 0.0067 0.6271 1.0
C C8 4 0.1698 0.0563 0.4777 1.0
C C9 4 0.1979 0.6466 0.6242 1.0
C C10 4 0.3435 0.5909 0.5720 1.0
C C11 4 0.3503 0.1183 0.4543 1.0
C C12 4 0.4746 0.2098 0.9611 1.0
S S13 4 0.2613 0.2255 0.5152 1.0
S S14 4 0.2910 0.7496 0.1133 1.0
N N15 4 0.4669 0.1260 0.9779 1.0
]
|
[0.201,0.127,0.181,0.311,0.329,0.305,0.823,0.628,0.241,0.412,0.257,0.304,0.564,0.903,0.526,0.71,0.63,0.311,0.288,0.76,1.0,0.938,0.446,0.325,0.323,0.322,0.306,0.279,0.272,0.268,0.263,0.226,0.226,0.218,0.198,0.197,0.176,0.17,0.169,0.159]
|
COD
|
2204732
|
C6H6N2O5
|
data_[H12C12N4O10]
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 [6.9630]
_cell_length_b [7.2888]
_cell_length_c [8.0319]
_cell_angle_alpha [80.3000]
_cell_angle_beta [77.4800]
_cell_angle_gamma [70.6600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C6N2O5]
_chemical_formula_sum '[H12 C12 N4 O10]'
_cell_volume [373.4104]
_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 0.0700 0.7950 0.0140 1.0
H H1 2 0.1150 0.8750 0.5670 1.0
H H2 2 0.1350 0.3350 0.0980 1.0
H H3 2 0.1620 0.4530 0.5950 1.0
H H4 2 0.1880 0.1330 0.1110 1.0
H H5 2 0.4080 0.5570 0.7240 1.0
C C6 2 0.1752 0.0930 0.5924 1.0
C C7 2 0.2794 0.3669 0.6558 1.0
C C8 2 0.2811 0.6698 0.1303 1.0
C C9 2 0.3148 0.1671 0.6625 1.0
C C10 2 0.4124 0.4248 0.7234 1.0
C C11 2 0.4318 0.7218 0.2071 1.0
N N12 2 0.4051 0.9117 0.2056 1.0
N N13 2 0.4677 0.0311 0.7283 1.0
O O14 2 0.0323 0.2090 0.5267 1.0
O O15 2 0.0996 0.2442 0.0884 1.0
O O16 2 0.1533 0.8183 0.0588 1.0
O O17 2 0.2162 0.9053 0.6088 1.0
O O18 2 0.2852 0.5018 0.1399 1.0
]
|
[0.319,0.201,0.458,0.454,0.277,0.66,0.368,0.345,0.461,0.343,0.408,0.431,0.461,0.559,0.665,0.342,0.85,0.976,0.239,0.944,1.0,0.283,0.269,0.25,0.246,0.183,0.148,0.1,0.094,0.091,0.087,0.087,0.079,0.075,0.074,0.073,0.062,0.062,0.061,0.06]
|
COD
|
2218399
|
F14K4Sb2Sn
|
data_[K4Sn1Sb2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7356]
_cell_length_b [7.4704]
_cell_length_c [7.6370]
_cell_angle_alpha [92.6910]
_cell_angle_beta [91.4610]
_cell_angle_gamma [115.3230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4SnSb2F14]
_chemical_formula_sum '[K4 Sn1 Sb2 F14]'
_cell_volume [346.5256]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1484 0.2632 0.5854 1.0
K K1 2 0.2865 0.5549 0.1440 1.0
Sn Sn2 1 0.0000 0.0000 0.0000 1.0
Sb Sb3 2 0.3888 0.8089 0.6877 1.0
F F4 2 0.0620 0.7735 0.0506 1.0
F F5 2 0.0786 0.6204 0.6706 1.0
F F6 2 0.1417 0.1313 0.2270 1.0
F F7 2 0.2734 0.9329 0.4979 1.0
F F8 2 0.2791 0.1279 0.8849 1.0
F F9 2 0.4010 0.5730 0.8114 1.0
F F10 2 0.4301 0.6637 0.4858 1.0
]
|
[0.427,0.442,0.429,0.302,0.517,0.556,0.3,0.307,0.3,0.531,0.314,0.524,0.294,0.542,0.834,0.521,0.532,0.212,0.525,0.635,1.0,0.933,0.742,0.707,0.693,0.663,0.635,0.635,0.62,0.583,0.582,0.53,0.507,0.493,0.487,0.48,0.48,0.46,0.429,0.418]
|
COD
|
2218997
|
C17H16Cl2N2O2
|
data_[H32C34N4Cl4O4]
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]
_cell_length_a [6.5218]
_cell_length_b [28.5860]
_cell_length_c [4.5120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H16C17N2(ClO)2]
_chemical_formula_sum '[H32 C34 N4 Cl4 O4]'
_cell_volume [841.1820]
_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 0.0059 0.2245 0.0427 1.0
H H1 4 0.0342 0.5262 0.6246 1.0
H H2 4 0.1216 0.0770 0.4185 1.0
H H3 4 0.1500 0.6096 0.9050 1.0
H H4 4 0.1573 0.3742 0.3150 1.0
H H5 4 0.1954 0.9843 0.1976 1.0
H H6 4 0.2067 0.6832 0.0975 1.0
H H7 4 0.2137 0.5114 0.0768 1.0
C C8 4 0.0293 0.1946 0.1179 1.0
C C9 4 0.0794 0.8696 0.4297 1.0
C C10 4 0.0964 0.1067 0.3433 1.0
C C11 4 0.1078 0.8251 0.3130 1.0
C C12 4 0.1858 0.4874 0.9302 1.0
C C13 4 0.2002 0.1702 0.0352 1.0
C C14 4 0.2251 0.8907 0.6332 1.0
C C15 4 0.2334 0.1262 0.1497 1.0
C C16 2 0.0000 0.5000 0.7516 1.0
N N17 4 0.1958 0.9309 0.7415 1.0
Cl Cl18 4 0.1807 0.2917 0.5825 1.0
O O19 4 0.1419 0.4438 0.0722 1.0
]
|
[0.671,0.671,0.516,0.516,0.515,0.444,0.805,0.463,0.378,0.378,0.306,0.377,0.844,0.844,0.546,0.546,0.471,0.843,0.96,0.656,1.0,0.993,0.797,0.793,0.785,0.77,0.646,0.546,0.463,0.457,0.439,0.405,0.317,0.311,0.225,0.222,0.218,0.214,0.192,0.184]
|
COD
|
4315876
|
NaSi17
|
data_[Na8.024Si136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [14.6428]
_cell_length_b [14.6428]
_cell_length_c [14.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Na8.024Si136]
_chemical_formula_sum '[Na8.024 Si136]'
_cell_volume [3139.6182]
_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
[
Na Na0 16 0.1250 0.1250 0.6250 0.031
Na Na1 8 0.0000 0.0000 0.0000 0.941
Si Si2 96 0.0041 0.1920 0.8080 1.0
Si Si3 32 0.0924 0.0924 0.4076 1.0
Si Si4 8 0.0000 0.0000 0.5000 1.0
]
|
[0.134,0.134,0.233,0.233,0.223,0.223,0.19,0.19,0.27,0.27,0.332,0.332,0.233,0.233,0.353,0.353,0.302,0.302,0.475,0.475,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2206035
|
C12H20CoN2O12
|
data_[Co2H40C24N4O24]
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 [11.6090]
_cell_length_b [9.7540]
_cell_length_c [7.6157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH20C12(NO6)2]
_chemical_formula_sum '[Co2 H40 C24 N4 O24]'
_cell_volume [862.0822]
_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 0.0118 0.2848 0.1904 0.5
H H2 8 0.0519 0.3180 0.7379 0.5
H H3 8 0.1320 0.2230 0.4540 1.0
H H4 8 0.1701 0.1615 0.0141 0.5
H H5 8 0.1880 0.1250 0.5590 1.0
H H6 8 0.2352 0.3451 0.8563 0.5
H H7 4 0.0450 0.0000 0.1530 1.0
H H8 4 0.0740 0.0000 0.8360 1.0
C C9 8 0.0003 0.4870 0.2396 0.5
C C10 8 0.0373 0.3600 0.8183 0.5
C C11 8 0.0756 0.4040 0.7760 0.5
C C12 8 0.1858 0.4200 0.8470 0.5
C C13 8 0.2225 0.4495 0.9040 0.5
C C14 4 0.1222 0.5000 0.3118 1.0
N N15 8 0.1453 0.3442 0.8880 0.5
O O16 8 0.1265 0.1455 0.5021 1.0
O O17 8 0.1686 0.3866 0.3391 1.0
O O18 8 0.1778 0.0756 0.0291 0.5
O O19 4 0.0107 0.0000 0.7774 1.0
]
|
[0.331,0.265,0.376,0.85,0.605,0.644,0.713,0.426,0.475,0.564,0.723,0.4,0.482,0.564,0.686,0.364,0.908,0.556,0.748,0.659,1.0,0.533,0.404,0.398,0.383,0.256,0.245,0.205,0.194,0.19,0.188,0.187,0.178,0.178,0.153,0.147,0.14,0.136,0.135,0.134]
|
COD
|
2233270
|
C5H6BrN3
|
data_[H12C10Br2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9900]
_cell_length_b [9.8620]
_cell_length_c [10.0060]
_cell_angle_alpha [61.5700]
_cell_angle_beta [83.8400]
_cell_angle_gamma [87.4500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C5BrN3]
_chemical_formula_sum '[H12 C10 Br2 N6]'
_cell_volume [344.2369]
_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 0.2201 0.9982 0.8952 1.0
H H1 2 0.2605 0.6407 0.0239 1.0
H H2 2 0.2648 0.5640 0.5660 1.0
H H3 2 0.3186 0.8903 0.3330 1.0
H H4 2 0.3489 0.0906 0.6070 1.0
H H5 2 0.4843 0.0538 0.2663 1.0
C C6 2 0.0086 0.5125 0.2352 1.0
C C7 2 0.1196 0.6469 0.1010 1.0
C C8 2 0.1772 0.2164 0.7958 1.0
C C9 2 0.1934 0.4749 0.6545 1.0
C C10 2 0.4717 0.0543 0.6950 1.0
Br Br11 2 0.1555 0.3213 0.2540 1.0
N N12 2 0.0176 0.7834 0.0874 1.0
N N13 2 0.2779 0.0784 0.8098 1.0
N N14 2 0.2888 0.3455 0.6679 1.0
]
|
[0.302,0.275,0.225,0.4,0.299,0.409,0.338,0.543,0.623,0.416,0.249,0.308,0.284,0.343,0.463,0.357,0.533,0.464,0.594,0.306,1.0,0.66,0.66,0.288,0.277,0.263,0.251,0.219,0.218,0.206,0.204,0.197,0.187,0.169,0.166,0.153,0.153,0.145,0.141,0.127]
|
COD
|
2238138
|
C12H18Mn3O18
|
data_[Mn18H108C72O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5432]
_cell_length_b [14.5432]
_cell_length_c [14.9445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnH6(C2O3)2]
_chemical_formula_sum '[Mn18 H108 C72 O108]'
_cell_volume [2737.3604]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 18 0.0131 0.6152 0.7760 1.0
H H1 18 0.0110 0.2250 0.4129 1.0
H H2 18 0.0308 0.1112 0.3310 1.0
H H3 18 0.0317 0.1164 0.8354 1.0
H H4 18 0.0351 0.8391 0.5174 1.0
H H5 18 0.0373 0.7845 0.9585 1.0
H H6 18 0.0437 0.1950 0.0019 1.0
C C7 18 0.0310 0.1134 0.7686 1.0
C C8 18 0.0310 0.1119 0.2641 1.0
C C9 18 0.0556 0.2210 0.7305 1.0
C C10 18 0.0580 0.2230 0.2332 1.0
O O11 18 0.0182 0.8137 0.9992 1.0
O O12 18 0.0202 0.2117 0.4657 1.0
O O13 18 0.0218 0.2694 0.2809 1.0
O O14 18 0.0435 0.4330 0.4496 1.0
O O15 18 0.0706 0.2339 0.6478 1.0
O O16 18 0.0731 0.5149 0.8288 1.0
]
|
[0.729,0.758,0.627,0.477,0.711,0.728,0.368,0.772,0.638,0.342,0.438,0.76,0.686,0.368,0.935,0.477,0.62,0.864,0.438,0.773,1.0,0.748,0.65,0.548,0.51,0.496,0.404,0.381,0.325,0.312,0.301,0.301,0.275,0.251,0.245,0.219,0.203,0.198,0.187,0.178]
|
COD
|
4330474
|
C4H6Mn2O8P2S
|
data_[Mn8P8H24C16S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5359]
_cell_length_b [18.3050]
_cell_length_c [7.5524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2P2H6C4SO8]
_chemical_formula_sum '[Mn8 P8 H24 C16 S4 O32]'
_cell_volume [1041.8132]
_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 8 0.0645 0.0154 0.1918 1.0
P P1 8 0.1526 0.0870 0.5464 1.0
H H2 8 0.0786 0.7215 0.8414 1.0
H H3 8 0.1673 0.0956 0.9535 1.0
H H4 8 0.2076 0.6188 0.5674 1.0
C C5 8 0.1652 0.7111 0.9310 1.0
C C6 8 0.2050 0.1820 0.5383 1.0
S S7 4 0.0828 0.2500 0.6384 1.0
O O8 8 0.0148 0.0731 0.3996 1.0
O O9 8 0.0737 0.0701 0.7278 1.0
O O10 8 0.1733 0.1029 0.0771 1.0
O O11 8 0.1753 0.5450 0.0066 1.0
]
|
[0.373,0.629,0.794,0.753,0.908,0.895,0.608,0.341,0.682,0.674,0.442,0.309,0.341,0.421,0.654,0.313,0.293,0.433,0.566,0.537,1.0,0.859,0.856,0.727,0.715,0.712,0.694,0.685,0.66,0.653,0.627,0.604,0.597,0.586,0.58,0.564,0.564,0.562,0.541,0.539]
|
COD
|
2211690
|
C10H8N2
|
data_[H32C40N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8391]
_cell_length_b [15.1450]
_cell_length_c [9.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5N]
_chemical_formula_sum '[H32 C40 N8]'
_cell_volume [855.9378]
_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 0.0858 0.0977 0.7253 1.0
H H1 4 0.1243 0.2224 0.3695 1.0
H H2 4 0.2160 0.7320 0.3069 1.0
H H3 4 0.2749 0.5468 0.8660 1.0
H H4 4 0.2878 0.1843 0.5923 1.0
H H5 4 0.3269 0.5497 0.3486 1.0
H H6 4 0.4375 0.5829 0.0867 1.0
H H7 4 0.4510 0.6902 0.2808 1.0
C C8 4 0.0110 0.5853 0.3825 1.0
C C9 4 0.0205 0.1122 0.6353 1.0
C C10 4 0.0426 0.1869 0.4225 1.0
C C11 4 0.1401 0.1642 0.5560 1.0
C C12 4 0.1785 0.6565 0.1322 1.0
C C13 4 0.1934 0.5824 0.9189 1.0
C C14 4 0.2571 0.6032 0.3802 1.0
C C15 4 0.2869 0.6787 0.2781 1.0
C C16 4 0.2907 0.6043 0.0513 1.0
C C17 4 0.3780 0.6239 0.5200 1.0
N N18 4 0.1830 0.0720 0.1187 1.0
N N19 4 0.4762 0.6416 0.6253 1.0
]
|
[0.413,0.334,0.353,0.261,0.334,0.758,0.213,0.313,0.378,0.171,0.539,0.377,0.13,0.376,0.427,0.195,0.25,0.214,0.368,0.747,1.0,0.5,0.446,0.247,0.229,0.163,0.142,0.128,0.125,0.119,0.111,0.107,0.103,0.096,0.088,0.078,0.078,0.07,0.069,0.068]
|
COD
|
2212330
|
C2H4Cl2N4Zn
|
data_[Zn4H16C8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.6756]
_cell_length_b [7.3710]
_cell_length_c [7.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZnH4C2(N2Cl)2]
_chemical_formula_sum '[Zn4 H16 C8 N16 Cl8]'
_cell_volume [747.9571]
_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 0.0755 0.2336 0.2240 1.0
H H1 4 0.0879 0.5389 0.6196 1.0
H H2 4 0.1963 0.5216 0.6126 1.0
H H3 4 0.2076 0.7320 0.2545 1.0
H H4 4 0.2460 0.8854 0.8534 1.0
C C5 4 0.0801 0.9444 0.9148 1.0
C C6 4 0.1536 0.7265 0.7454 1.0
N N7 4 0.0699 0.8148 0.7959 1.0
N N8 4 0.0842 0.0587 0.0211 1.0
N N9 4 0.1449 0.5787 0.6480 1.0
N N10 4 0.2408 0.7885 0.7896 1.0
Cl Cl11 4 0.0907 0.5191 0.1307 1.0
Cl Cl12 4 0.1648 0.1597 0.4634 1.0
]
|
[0.554,0.554,0.202,0.202,0.304,0.304,0.403,0.549,0.863,0.196,0.196,0.396,0.396,0.144,0.879,0.879,0.144,0.566,0.566,0.583,1.0,0.951,0.786,0.783,0.642,0.633,0.563,0.542,0.51,0.487,0.456,0.449,0.444,0.423,0.419,0.413,0.412,0.402,0.399,0.388]
|
COD
|
2202676
|
Cu2H12N8O10
|
data_[Cu8H48N32O40]
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
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 [13.1677]
_cell_length_b [8.5716]
_cell_length_c [13.8499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH6N4O5]
_chemical_formula_sum '[Cu8 H48 N32 O40]'
_cell_volume [1392.5365]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0500 0.4160 0.9551 1.0
H H1 8 0.0847 0.0156 0.4312 1.0
H H2 8 0.1090 0.3240 0.8140 1.0
H H3 8 0.1432 0.1091 0.3805 1.0
H H4 8 0.1584 0.0892 0.7060 1.0
H H5 8 0.1790 0.2380 0.8810 1.0
H H6 8 0.2156 0.0099 0.1568 1.0
N N7 8 0.0670 0.2525 0.4494 1.0
N N8 8 0.1035 0.1046 0.4155 1.0
N N9 8 0.1828 0.4786 0.1807 1.0
N N10 8 0.2163 0.0355 0.7125 1.0
O O11 8 0.0080 0.2356 0.5002 1.0
O O12 8 0.0954 0.6205 0.9257 1.0
O O13 8 0.1004 0.4400 0.6756 1.0
O O14 8 0.1246 0.7082 0.3673 1.0
O O15 8 0.1837 0.4111 0.1004 1.0
]
|
[0.37,0.516,0.498,0.777,0.665,0.159,0.717,0.31,0.931,0.753,0.54,0.69,0.612,0.286,0.667,0.943,0.564,0.615,0.669,0.216,1.0,0.707,0.686,0.576,0.511,0.391,0.385,0.308,0.248,0.235,0.227,0.203,0.2,0.197,0.192,0.182,0.178,0.174,0.173,0.166]
|
COD
|
2232881
|
C14H12CdI2N2
|
data_[Cd4H48C56I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6900]
_cell_length_b [11.5800]
_cell_length_c [9.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH12C14(IN)2]
_chemical_formula_sum '[Cd4 H48 C56 I8 N8]'
_cell_volume [1624.2504]
_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 0.1933 0.7500 1.0
H H1 8 0.0522 0.2630 0.1983 1.0
H H2 8 0.1181 0.2003 0.5302 1.0
H H3 8 0.1564 0.3754 0.1057 1.0
H H4 8 0.1785 0.1884 0.7028 1.0
H H5 8 0.2127 0.4505 0.5707 1.0
H H6 8 0.2218 0.2452 0.6012 1.0
C C7 8 0.0316 0.3328 0.2204 1.0
C C8 8 0.0348 0.4559 0.7197 1.0
C C9 8 0.0675 0.4384 0.1907 1.0
C C10 8 0.1324 0.3507 0.6406 1.0
C C11 8 0.1345 0.4433 0.1303 1.0
C C12 8 0.1656 0.2360 0.6166 1.0
C C13 8 0.1672 0.4532 0.6079 1.0
I I14 8 0.1315 0.0947 0.9958 1.0
N N15 8 0.0669 0.3532 0.6941 1.0
]
|
[0.555,0.268,0.443,0.361,0.448,0.613,0.206,0.465,0.928,0.424,0.333,0.305,0.643,0.203,0.961,0.765,0.752,0.676,0.522,0.597,1.0,0.775,0.692,0.667,0.483,0.478,0.473,0.401,0.392,0.383,0.374,0.37,0.329,0.327,0.323,0.313,0.312,0.306,0.299,0.298]
|
COD
|
2216837
|
C8H2Cl4O4
|
data_[H4C16Cl8O8]
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 [5.9852]
_cell_length_b [7.0349]
_cell_length_c [12.9999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC4(ClO)2]
_chemical_formula_sum '[H4 C16 Cl8 O8]'
_cell_volume [525.5445]
_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 0.4810 0.0395 0.3276 1.0
C C1 4 0.3088 0.5194 0.4104 1.0
C C2 4 0.3101 0.1215 0.9861 1.0
C C3 4 0.4975 0.7093 0.8406 1.0
C C4 4 0.4987 0.6411 0.4242 1.0
Cl Cl5 4 0.0722 0.5464 0.3003 1.0
Cl Cl6 4 0.0731 0.2307 0.4705 1.0
O O7 4 0.4706 0.5376 0.8734 1.0
O O8 4 0.4818 0.2457 0.7471 1.0
]
|
[0.346,0.346,0.243,0.288,0.389,0.347,0.563,0.264,0.361,0.577,0.618,0.404,0.757,0.428,0.446,0.598,0.513,0.695,0.614,0.526,1.0,0.931,0.492,0.458,0.436,0.368,0.347,0.338,0.303,0.296,0.286,0.278,0.275,0.271,0.238,0.234,0.224,0.221,0.219,0.218]
|
COD
|
2212542
|
AsFeH4O6
|
data_[Fe8As8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9420]
_cell_length_b [10.0750]
_cell_length_c [10.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeAs(H2O3)2]
_chemical_formula_sum '[Fe8 As8 H32 O48]'
_cell_volume [931.4472]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1466 0.6824 0.6266 1.0
As As1 8 0.0355 0.1361 0.1518 1.0
H H2 8 0.1410 0.0930 0.4820 1.0
H H3 8 0.1790 0.1080 0.8190 1.0
H H4 8 0.1850 0.5120 0.0630 1.0
H H5 8 0.1890 0.6530 0.8650 1.0
O O6 8 0.0037 0.1951 0.3012 1.0
O O7 8 0.0069 0.5295 0.6428 1.0
O O8 8 0.0834 0.7159 0.4489 1.0
O O9 8 0.1715 0.0701 0.5547 1.0
O O10 8 0.2139 0.1654 0.1093 1.0
O O11 8 0.2293 0.6175 0.8004 1.0
]
|
[0.385,0.311,0.22,0.68,0.396,0.805,0.7,0.324,0.195,0.607,0.645,0.613,0.737,0.853,0.383,0.399,0.602,0.889,0.22,0.699,1.0,0.466,0.453,0.379,0.361,0.355,0.342,0.327,0.288,0.28,0.273,0.265,0.265,0.259,0.256,0.238,0.234,0.233,0.226,0.225]
|
COD
|
2018247
|
C8H4Br6
|
data_[H8C16Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3150]
_cell_length_b [9.8178]
_cell_length_c [11.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C4Br3]
_chemical_formula_sum '[H8 C16 Br12]'
_cell_volume [608.1928]
_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 0.1053 0.5835 0.3699 1.0
H H1 4 0.1903 0.0797 0.0381 1.0
C C2 4 0.2663 0.5496 0.4226 1.0
C C3 4 0.3172 0.0475 0.0232 1.0
C C4 4 0.3854 0.7043 0.2895 1.0
C C5 4 0.4502 0.5976 0.3986 1.0
Br Br6 4 0.1031 0.6467 0.1182 1.0
Br Br7 4 0.2994 0.6254 0.8462 1.0
Br Br8 4 0.3558 0.2473 0.2503 1.0
]
|
[0.586,0.315,0.69,0.822,0.334,0.368,0.547,0.353,0.527,0.694,0.318,0.36,0.562,0.552,0.579,0.537,0.346,0.542,0.864,0.331,1.0,0.896,0.725,0.702,0.688,0.642,0.61,0.599,0.571,0.552,0.552,0.53,0.513,0.508,0.505,0.5,0.465,0.459,0.438,0.433]
|
COD
|
2108463
|
C8H9NO3
|
data_[H36C32N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3704]
_cell_length_b [16.6534]
_cell_length_c [7.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO3]
_chemical_formula_sum '[H36 C32 N4 O12]'
_cell_volume [801.8075]
_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 0.0094 0.0681 0.0004 1.0
H H1 4 0.0512 0.1053 0.5191 1.0
H H2 4 0.1713 0.7306 0.2866 1.0
H H3 4 0.2070 0.1972 0.0680 1.0
H H4 4 0.2486 0.5039 0.1317 1.0
H H5 4 0.2488 0.6444 0.2391 1.0
H H6 4 0.2683 0.7153 0.1050 1.0
H H7 4 0.2871 0.6473 0.6913 1.0
H H8 4 0.4349 0.0617 0.2267 1.0
C C9 4 0.1871 0.1141 0.5789 1.0
C C10 4 0.2639 0.1898 0.5980 1.0
C C11 4 0.2752 0.7009 0.2279 1.0
C C12 4 0.3046 0.0494 0.6457 1.0
C C13 4 0.3789 0.0090 0.2023 1.0
C C14 4 0.4233 0.6382 0.7502 1.0
C C15 4 0.4606 0.2023 0.6848 1.0
C C16 4 0.5000 0.0602 0.7317 1.0
N N17 4 0.2046 0.0031 0.1151 1.0
O O18 4 0.1188 0.0796 0.0712 1.0
O O19 4 0.1477 0.2476 0.0295 1.0
O O20 4 0.4793 0.7192 0.3068 1.0
]
|
[0.176,0.241,0.535,0.474,0.155,0.334,0.347,0.441,0.32,0.118,0.714,0.241,0.395,0.4,0.209,0.318,0.424,0.798,0.506,0.693,1.0,0.897,0.753,0.716,0.683,0.681,0.497,0.454,0.449,0.415,0.37,0.362,0.347,0.319,0.308,0.287,0.264,0.252,0.248,0.234]
|
COD
|
2241800
|
CaFeO12P3Zn2
|
data_[Ca4Zn8Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5619]
_cell_length_b [15.2699]
_cell_length_c [8.1190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaZn2Fe(PO4)3]
_chemical_formula_sum '[Ca4 Zn8 Fe4 P12 O48]'
_cell_volume [939.0623]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2762 0.7424 0.9792 1.0
Zn Zn1 4 0.1159 0.0226 0.9058 1.0
Zn Zn2 4 0.1832 0.2359 0.1986 1.0
Fe Fe3 4 0.3292 0.5099 0.1700 1.0
P P4 4 0.0319 0.1224 0.4056 1.0
P P5 4 0.2967 0.5837 0.7726 1.0
P P6 4 0.3967 0.1410 0.0099 1.0
O O7 4 0.0014 0.6749 0.9526 1.0
O O8 4 0.0026 0.6814 0.2613 1.0
O O9 4 0.0993 0.5448 0.1741 1.0
O O10 4 0.1221 0.5416 0.6268 1.0
O O11 4 0.2207 0.0883 0.4962 1.0
O O12 4 0.2457 0.1528 0.0606 1.0
O O13 4 0.2994 0.6793 0.7235 1.0
O O14 4 0.3027 0.5860 0.9646 1.0
O O15 4 0.3340 0.0568 0.8890 1.0
O O16 4 0.4062 0.2195 0.8964 1.0
O O17 4 0.4199 0.6280 0.3262 1.0
O O18 4 0.4395 0.5289 0.7648 1.0
]
|
[0.375,0.484,0.294,0.942,0.911,0.533,0.679,0.381,0.553,0.379,0.517,0.518,0.777,0.959,0.742,0.747,0.789,0.866,0.946,0.617,1.0,0.775,0.602,0.351,0.316,0.298,0.295,0.293,0.27,0.269,0.269,0.262,0.255,0.236,0.234,0.221,0.22,0.212,0.206,0.197]
|
COD
|
1560894
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9620]
_cell_length_b [8.7100]
_cell_length_c [8.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1007.8496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2229 0.3100 1.0
P P1 8 0.1651 0.2634 0.9509 1.0
P P2 4 0.0000 0.1847 0.7450 1.0
P P3 4 0.1721 0.5000 0.5000 1.0
P P4 4 0.2021 0.0000 0.5000 1.0
O O5 8 0.0938 0.2846 0.8117 1.0
O O6 8 0.1136 0.2725 0.0955 1.0
O O7 8 0.1169 0.4185 0.3802 1.0
O O8 8 0.1482 0.0868 0.3823 1.0
O O9 8 0.2195 0.1084 0.9143 1.0
O O10 8 0.2478 0.3877 0.9176 1.0
O O11 4 0.0000 0.0337 0.8118 1.0
O O12 4 0.0000 0.2108 0.5832 1.0
]
|
[0.478,0.677,0.583,0.746,0.675,0.345,0.891,0.572,0.269,0.487,0.339,0.754,0.977,0.581,0.987,0.414,0.255,0.532,0.609,0.54,1.0,0.976,0.728,0.716,0.686,0.627,0.616,0.538,0.515,0.511,0.507,0.412,0.399,0.398,0.392,0.364,0.363,0.353,0.352,0.351]
|
COD
|
2242666
|
C8H9NO2
|
data_[H36C32N4O8]
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 [Pna2_1]
_cell_length_a [11.1719]
_cell_length_b [16.4260]
_cell_length_c [4.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H36 C32 N4 O8]'
_cell_volume [738.6079]
_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 0.0042 0.3312 0.5350 1.0
H H1 4 0.0562 0.9641 0.9934 1.0
H H2 4 0.0638 0.5389 0.8904 1.0
H H3 4 0.0736 0.1870 0.7764 1.0
H H4 4 0.1040 0.7844 0.8751 1.0
H H5 4 0.1684 0.4063 0.0695 1.0
H H6 4 0.1940 0.8804 0.5367 1.0
H H7 4 0.2369 0.3678 0.3812 1.0
H H8 4 0.2389 0.5243 0.5871 1.0
C C9 4 0.0677 0.6629 0.9113 1.0
C C10 4 0.1080 0.5857 0.8255 1.0
C C11 4 0.1109 0.1386 0.8539 1.0
C C12 4 0.1320 0.7317 0.8172 1.0
C C13 4 0.2122 0.5773 0.6462 1.0
C C14 4 0.2203 0.1451 0.0488 1.0
C C15 4 0.2290 0.3666 0.1388 1.0
C C16 4 0.2371 0.7228 0.6386 1.0
N N17 4 0.0633 0.0699 0.7834 1.0
O O18 4 0.0402 0.9202 0.0905 1.0
O O19 4 0.1933 0.2868 0.0350 1.0
]
|
[0.504,0.504,0.513,0.513,0.309,0.309,0.106,0.106,0.543,0.356,0.533,0.303,0.516,0.516,0.816,0.516,0.816,0.804,0.785,0.5,1.0,0.988,0.791,0.773,0.45,0.446,0.414,0.404,0.382,0.349,0.328,0.238,0.196,0.189,0.181,0.181,0.179,0.17,0.166,0.162]
|
COD
|
2011523
|
C9H8O2
|
data_[H32C36O8]
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 [8.3945]
_cell_length_b [6.4096]
_cell_length_c [14.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9O2]
_chemical_formula_sum '[H32 C36 O8]'
_cell_volume [724.9420]
_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 0.0220 0.7240 0.6960 1.0
H H1 4 0.0230 0.6650 0.4750 0.49
H H2 4 0.0390 0.0440 0.3520 1.0
H H3 4 0.1240 0.5920 0.4970 0.51
H H4 4 0.2291 0.5590 0.1204 1.0
H H5 4 0.2334 0.1710 0.7846 1.0
H H6 4 0.2436 0.6950 0.8756 1.0
H H7 4 0.4725 0.7270 0.6777 1.0
H H8 4 0.4856 0.5910 0.4296 1.0
C C9 4 0.0656 0.1715 0.3234 1.0
C C10 4 0.1969 0.1713 0.0537 1.0
C C11 4 0.2144 0.2041 0.3132 1.0
C C12 4 0.3373 0.5075 0.1225 1.0
C C13 4 0.3498 0.1943 0.5905 1.0
C C14 4 0.3506 0.6421 0.8760 1.0
C C15 4 0.3614 0.0614 0.3438 1.0
C C16 4 0.4812 0.6323 0.1562 1.0
C C17 4 0.4926 0.7313 0.4078 1.0
O O18 4 0.0548 0.2436 0.0509 1.0
O O19 4 0.2159 0.5121 0.5258 1.0
]
|
[0.269,0.345,0.276,0.593,0.294,0.219,0.518,0.195,0.715,0.444,0.593,0.548,0.146,0.548,0.638,0.242,0.377,0.519,0.719,0.55,1.0,0.434,0.331,0.126,0.121,0.096,0.079,0.078,0.063,0.061,0.061,0.057,0.056,0.055,0.05,0.049,0.046,0.045,0.044,0.044]
|
COD
|
2234662
|
C7H7N3S2
|
data_[H28C28S8N12]
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 [11.2970]
_cell_length_b [6.6094]
_cell_length_c [11.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7S2N3]
_chemical_formula_sum '[H28 C28 S8 N12]'
_cell_volume [833.1459]
_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 0.0268 0.0198 0.1335 1.0
H H1 4 0.0780 0.5915 0.7432 1.0
H H2 4 0.1694 0.1668 0.9956 1.0
H H3 4 0.2333 0.2311 0.3954 1.0
H H4 4 0.3693 0.7160 0.4030 1.0
H H5 4 0.4395 0.5306 0.2430 1.0
H H6 4 0.4677 0.1580 0.4517 1.0
C C7 4 0.1009 0.7302 0.5983 1.0
C C8 4 0.1774 0.0268 0.5115 1.0
C C9 4 0.2262 0.2291 0.4804 1.0
C C10 4 0.3454 0.2192 0.0485 1.0
C C11 4 0.4496 0.6943 0.3965 1.0
C C12 4 0.4558 0.2320 0.5195 1.0
C C13 4 0.4891 0.5889 0.3061 1.0
S S14 4 0.1759 0.5552 0.1585 1.0
S S15 4 0.3583 0.0764 0.1778 1.0
N N16 4 0.0642 0.5832 0.6664 1.0
N N17 4 0.0834 0.7286 0.4809 1.0
N N18 4 0.1280 0.5981 0.9325 1.0
]
|
[0.386,0.541,0.628,0.617,0.827,0.455,0.817,0.5,0.386,0.634,0.563,0.801,0.464,0.544,0.503,0.737,0.965,0.76,0.49,0.231,1.0,0.842,0.727,0.619,0.595,0.595,0.565,0.519,0.456,0.453,0.44,0.406,0.397,0.374,0.355,0.345,0.337,0.328,0.324,0.31]
|
COD
|
2200618
|
C9H6OS
|
data_[H24C36S4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.1260]
_cell_length_b [10.2680]
_cell_length_c [17.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C9SO]
_chemical_formula_sum '[H24 C36 S4 O4]'
_cell_volume [753.2210]
_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 0.0161 0.3179 0.6552 1.0
H H1 4 0.0750 0.3127 0.8789 1.0
H H2 4 0.0794 0.9691 0.9746 1.0
H H3 4 0.1842 0.7847 0.0434 1.0
H H4 4 0.2099 0.2097 0.2417 1.0
H H5 4 0.2484 0.8307 0.5136 1.0
C C6 4 0.0070 0.8929 0.6060 1.0
C C7 4 0.0450 0.7342 0.8307 1.0
C C8 4 0.0530 0.5042 0.8530 1.0
C C9 4 0.0550 0.1258 0.6243 1.0
C C10 4 0.1780 0.4092 0.2437 1.0
C C11 4 0.1950 0.9044 0.5414 1.0
C C12 4 0.1990 0.9758 0.0188 1.0
C C13 4 0.2260 0.7176 0.7690 1.0
C C14 4 0.2370 0.1351 0.5594 1.0
S S15 4 0.0093 0.9406 0.3350 1.0
O O16 4 0.2375 0.4881 0.7885 1.0
]
|
[0.313,0.382,0.11,0.636,0.46,0.335,0.146,0.264,0.192,0.328,0.392,0.483,0.264,0.795,0.2,0.378,0.294,0.594,0.606,0.464,1.0,0.978,0.853,0.828,0.72,0.545,0.507,0.469,0.381,0.37,0.359,0.321,0.285,0.274,0.268,0.242,0.238,0.212,0.208,0.203]
|
COD
|
2100280
|
C4H8N2O5
|
data_[H32C16N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7570]
_cell_length_b [6.1624]
_cell_length_c [8.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C4N2O5]
_chemical_formula_sum '[H32 C16 N8 O20]'
_cell_volume [697.9328]
_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 0.2142 0.1280 0.8780 1.0
H H1 4 0.0620 0.7500 0.1890 1.0
H H2 4 0.0680 0.7500 0.8350 1.0
H H3 4 0.0840 0.7500 0.6770 1.0
H H4 4 0.1280 0.2500 0.4820 1.0
H H5 4 0.1500 0.2500 0.2020 1.0
H H6 4 0.2320 0.2500 0.2780 1.0
C C7 4 0.0154 0.2500 0.6288 1.0
C C8 4 0.0748 0.2500 0.8901 1.0
C C9 4 0.1872 0.2500 0.8373 1.0
C C10 4 0.2041 0.2500 0.6704 1.0
N N11 4 0.0010 0.7500 0.2173 1.0
N N12 4 0.1171 0.2500 0.5805 1.0
O O13 4 0.0524 0.2500 0.0233 1.0
O O14 4 0.0582 0.7500 0.4583 1.0
O O15 4 0.1133 0.7500 0.7598 1.0
O O16 4 0.1725 0.2500 0.2847 1.0
O O17 4 0.2096 0.7500 0.1128 1.0
]
|
[0.283,0.667,0.488,0.177,0.508,0.274,0.381,0.602,0.718,0.369,0.737,0.822,0.547,0.271,0.235,0.539,0.424,0.222,0.384,0.522,1.0,0.543,0.425,0.357,0.26,0.254,0.248,0.246,0.242,0.211,0.198,0.194,0.193,0.189,0.154,0.152,0.145,0.138,0.13,0.129]
|
COD
|
2237836
|
C12H18CuN4O4
|
data_[Cu4H72C48N16O16]
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 [C2/c]
_cell_length_a [20.8009]
_cell_length_b [10.1124]
_cell_length_c [6.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH18C12(NO)4]
_chemical_formula_sum '[Cu4 H72 C48 N16 O16]'
_cell_volume [1366.2591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0621 0.4211 0.4669 1.0
H H2 8 0.0722 0.4137 0.7077 1.0
H H3 8 0.0770 0.2240 0.0920 1.0
H H4 8 0.1691 0.3772 0.4675 1.0
H H5 8 0.1695 0.4840 0.6396 1.0
H H6 8 0.1872 0.3214 0.8879 1.0
H H7 8 0.2035 0.1067 0.8235 1.0
H H8 8 0.2094 0.1347 0.5945 1.0
H H9 8 0.2435 0.3238 0.7602 1.0
C C10 8 0.0661 0.2333 0.5736 1.0
C C11 8 0.0852 0.3748 0.5874 1.0
C C12 8 0.1158 0.1266 0.6355 1.0
C C13 8 0.1582 0.3931 0.6018 1.0
C C14 8 0.1859 0.1589 0.7027 1.0
C C15 8 0.1975 0.3041 0.7532 1.0
N N16 8 0.0076 0.1893 0.5076 1.0
N N17 8 0.0920 0.0082 0.6185 1.0
O O18 8 0.0425 0.2753 0.0518 1.0
O O19 8 0.1305 0.0982 0.1603 1.0
]
|
[0.33,0.623,0.685,0.493,0.829,0.566,0.193,0.278,0.691,0.917,0.813,0.564,0.868,0.782,0.47,0.68,0.595,0.375,0.249,0.808,1.0,0.262,0.192,0.179,0.123,0.121,0.119,0.09,0.076,0.075,0.074,0.072,0.069,0.065,0.064,0.056,0.056,0.055,0.047,0.045]
|
COD
|
2105102
|
C3H7NO3
|
data_[H28C12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7576]
_cell_length_b [8.7046]
_cell_length_c [9.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [395.9997]
_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 0.1020 0.6027 0.1575 1.0
H H1 4 0.1948 0.6962 0.0560 1.0
H H2 4 0.2097 0.5578 0.4100 1.0
H H3 4 0.3669 0.2423 0.5509 1.0
H H4 4 0.3781 0.0970 0.1237 1.0
H H5 4 0.3845 0.5757 0.1318 1.0
H H6 4 0.4471 0.1914 0.7766 1.0
C C7 4 0.1661 0.6179 0.7564 1.0
C C8 4 0.3904 0.7414 0.7493 1.0
C C9 4 0.4938 0.1858 0.1136 1.0
N N10 4 0.2542 0.6471 0.1374 1.0
O O11 4 0.0735 0.1227 0.8336 1.0
O O12 4 0.2417 0.5198 0.8504 1.0
O O13 4 0.2797 0.6390 0.4457 1.0
]
|
[0.48,0.479,0.343,0.405,0.312,0.358,0.461,0.437,0.558,0.314,0.349,0.581,0.43,0.513,0.481,0.922,0.436,0.708,0.688,0.682,1.0,0.772,0.758,0.709,0.695,0.68,0.59,0.541,0.537,0.437,0.427,0.412,0.362,0.315,0.303,0.298,0.281,0.271,0.268,0.254]
|
COD
|
2240552
|
Ba5In4Sb6
|
data_[Ba20In16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [14.2723]
_cell_length_b [18.3578]
_cell_length_c [8.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ba5(In2Sb3)2]
_chemical_formula_sum '[Ba20 In16 Sb24]'
_cell_volume [2167.0684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1632 0.2492 0.2400 1.0
Ba Ba1 4 0.0000 0.2519 0.7390 1.0
Ba Ba2 4 0.1496 0.0000 0.2637 1.0
Ba Ba3 2 0.0000 0.0000 0.7069 1.0
Ba Ba4 2 0.0000 0.5000 0.0716 1.0
In In5 8 0.1543 0.4223 0.5667 1.0
In In6 8 0.1853 0.0808 0.8975 1.0
Sb Sb7 8 0.1643 0.3704 0.9054 1.0
Sb Sb8 8 0.1717 0.1325 0.5762 1.0
Sb Sb9 4 0.0000 0.1241 0.0558 1.0
Sb Sb10 4 0.0000 0.3668 0.3978 1.0
]
|
[0.755,0.397,0.324,0.463,0.298,0.568,0.84,0.998,0.353,0.71,0.827,0.506,0.626,0.855,0.914,0.819,0.422,0.952,0.539,0.543,1.0,0.92,0.394,0.389,0.36,0.327,0.286,0.252,0.234,0.229,0.222,0.216,0.197,0.159,0.156,0.152,0.134,0.134,0.133,0.121]
|
COD
|
2227731
|
C6H4Cl2OS
|
data_[H32C48S8Cl16O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1790]
_cell_length_b [16.3290]
_cell_length_c [13.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C6SCl2O]
_chemical_formula_sum '[H32 C48 S8 Cl16 O8]'
_cell_volume [1535.4247]
_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 0.0366 0.7031 0.3730 1.0
H H1 8 0.1790 0.7448 0.9410 1.0
H H2 8 0.1926 0.7418 0.8191 1.0
H H3 8 0.2134 0.0285 0.6382 1.0
C C4 8 0.0026 0.0521 0.3699 1.0
C C5 8 0.0245 0.1746 0.6244 1.0
C C6 8 0.0463 0.5888 0.8749 1.0
C C7 8 0.0824 0.0217 0.6324 1.0
C C8 8 0.1073 0.7457 0.8773 1.0
C C9 8 0.2264 0.5606 0.8817 1.0
S S10 8 0.2422 0.0444 0.3801 1.0
Cl Cl11 8 0.0682 0.1136 0.8924 1.0
Cl Cl12 8 0.1002 0.6468 0.1352 1.0
O O13 8 0.1926 0.1855 0.6249 1.0
]
|
[0.469,0.292,0.738,0.34,0.311,0.399,0.285,0.459,0.513,0.776,0.495,0.474,0.661,0.587,0.714,0.75,0.571,0.782,0.57,0.42,1.0,0.917,0.903,0.851,0.729,0.698,0.693,0.682,0.626,0.605,0.582,0.578,0.571,0.565,0.549,0.524,0.519,0.515,0.512,0.501]
|
COD
|
2230600
|
C10H10FeN4O10
|
data_[Fe2H20C20N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0676]
_cell_length_b [22.7690]
_cell_length_c [6.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH10C10(N2O5)2]
_chemical_formula_sum '[Fe2 H20 C20 N8 O20]'
_cell_volume [704.7912]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0038 0.5492 0.3520 1.0
H H2 4 0.2302 0.7145 0.8906 1.0
H H3 4 0.2337 0.0149 0.2215 1.0
H H4 4 0.3975 0.6682 0.4699 1.0
H H5 4 0.4476 0.6282 0.0837 1.0
C C6 4 0.1361 0.1702 0.7627 1.0
C C7 4 0.1799 0.1123 0.7339 1.0
C C8 4 0.2587 0.6317 0.9808 1.0
C C9 4 0.3211 0.2182 0.8934 1.0
C C10 4 0.4389 0.0748 0.8258 1.0
N N11 4 0.0693 0.5884 0.9203 1.0
N N12 4 0.1435 0.6813 0.8749 1.0
O O13 4 0.1315 0.0369 0.2645 1.0
O O14 4 0.2354 0.2319 0.3789 1.0
O O15 4 0.3337 0.5967 0.5295 1.0
O O16 4 0.4133 0.7041 0.4779 1.0
O O17 4 0.4177 0.0232 0.7548 1.0
]
|
[0.328,0.217,0.541,0.23,0.469,0.311,0.328,0.637,0.793,0.681,0.625,0.8,0.512,0.226,0.658,0.999,0.226,0.37,0.658,0.173,1.0,0.691,0.573,0.571,0.565,0.452,0.4,0.362,0.357,0.343,0.297,0.289,0.284,0.278,0.267,0.263,0.236,0.215,0.21,0.199]
|
COD
|
2207461
|
Al5CePt3
|
data_[Ce4Al20Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.6510]
_cell_length_b [4.1381]
_cell_length_c [7.2842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeAl5Pt3]
_chemical_formula_sum '[Ce4 Al20 Pt12]'
_cell_volume [622.4779]
_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 0.1404 0.7500 0.3819 1.0
Al Al1 4 0.0077 0.2500 0.3696 1.0
Al Al2 4 0.0169 0.7500 0.1125 1.0
Al Al3 4 0.1175 0.7500 0.8564 1.0
Al Al4 4 0.2009 0.2500 0.6885 1.0
Al Al5 4 0.2084 0.2500 0.0745 1.0
Pt Pt6 4 0.0725 0.2500 0.6647 1.0
Pt Pt7 4 0.0841 0.2500 0.0765 1.0
Pt Pt8 4 0.2372 0.7500 0.8829 1.0
]
|
[0.271,0.191,0.556,0.333,0.762,0.291,0.822,0.592,0.875,0.816,0.49,0.197,0.995,0.933,0.376,0.508,0.772,0.777,0.279,0.548,1.0,0.666,0.56,0.488,0.475,0.32,0.317,0.25,0.233,0.227,0.178,0.152,0.152,0.146,0.141,0.132,0.13,0.122,0.122,0.121]
|
COD
|
2016742
|
CO3Tl2
|
data_[Tl8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [12.0060]
_cell_length_b [5.2173]
_cell_length_c [7.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2CO3]
_chemical_formula_sum '[Tl8 C4 O12]'
_cell_volume [383.0302]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0730 0.0000 0.3094 1.0
Tl Tl1 4 0.1387 0.5000 0.7498 1.0
C C2 4 0.1480 0.5000 0.1880 1.0
O O3 8 0.1580 0.2930 0.1030 1.0
O O4 4 0.1770 0.5000 0.3790 1.0
]
|
[0.349,0.886,0.396,0.761,0.728,0.463,0.842,0.735,0.696,0.352,0.616,0.509,0.629,0.934,0.654,0.835,0.833,0.335,0.474,0.984,1.0,0.9,0.759,0.666,0.602,0.5,0.428,0.427,0.425,0.416,0.396,0.342,0.324,0.311,0.286,0.255,0.252,0.249,0.205,0.198]
|
COD
|
2222724
|
C10H6CaN4O4
|
data_[Ca4H24C40N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.5312]
_cell_length_b [6.5312]
_cell_length_c [25.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CaH6C10(NO)4]
_chemical_formula_sum '[Ca4 H24 C40 N16 O16]'
_cell_volume [1097.7243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1.0
H H1 16 0.0000 0.1958 0.8631 1.0
H H2 8 0.0000 0.0000 0.4327 1.0
C C3 16 0.0000 0.1806 0.3690 1.0
C C4 8 0.0000 0.0000 0.2341 1.0
C C5 8 0.0000 0.0000 0.2935 1.0
C C6 8 0.0000 0.0000 0.3966 1.0
N N7 16 0.0000 0.1827 0.3168 1.0
O O8 16 0.0000 0.1699 0.2123 1.0
]
|
[0.313,0.647,0.502,0.951,0.309,0.587,0.793,0.455,0.639,0.652,0.383,0.961,0.498,0.777,0.623,0.315,0.789,0.801,0.308,0.997,1.0,0.511,0.422,0.356,0.35,0.199,0.187,0.182,0.174,0.169,0.164,0.148,0.144,0.133,0.124,0.117,0.109,0.09,0.089,0.088]
|
COD
|
2016609
|
C10H15N3O2
|
data_[H30C20N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0425]
_cell_length_b [9.2564]
_cell_length_c [11.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H15C10N3O2]
_chemical_formula_sum '[H30 C20 N6 O4]'
_cell_volume [523.6086]
_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 0.2390 0.0036 0.6330 1.0
H H1 4 0.2741 0.3630 0.5981 1.0
H H2 4 0.2909 0.1303 0.4689 1.0
H H3 4 0.3365 0.3680 0.0015 1.0
H H4 4 0.3675 0.2540 0.1045 1.0
H H5 4 0.3962 0.3570 0.3992 1.0
H H6 4 0.4333 0.1344 0.9323 1.0
H H7 2 0.0000 0.1200 0.2500 1.0
C C8 4 0.1407 0.0535 0.6778 1.0
C C9 4 0.1441 0.2047 0.6738 1.0
C C10 4 0.4211 0.1956 0.5219 1.0
C C11 4 0.4632 0.3024 0.0531 1.0
C C12 2 0.0000 0.0188 0.2500 1.0
C C13 2 0.0000 0.2823 0.7500 1.0
N N14 4 0.2799 0.2716 0.6006 1.0
N N15 2 0.0000 0.4352 0.7500 1.0
O O16 4 0.1025 0.4958 0.1782 1.0
]
|
[0.296,0.609,0.26,0.294,0.277,0.432,0.138,0.488,0.5,0.53,0.882,0.552,0.933,0.481,0.967,0.97,0.494,0.531,0.2,0.821,1.0,0.247,0.172,0.161,0.146,0.126,0.105,0.104,0.097,0.09,0.087,0.073,0.069,0.06,0.057,0.053,0.051,0.05,0.049,0.048]
|
COD
|
2020388
|
C12H18Cl2N2O2
|
data_[H18C12N2Cl2O2]
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 [P-1]
_cell_length_a [5.3844]
_cell_length_b [7.3682]
_cell_length_c [9.7405]
_cell_angle_alpha [104.3951]
_cell_angle_beta [102.2340]
_cell_angle_gamma [97.2263]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C6NClO]
_chemical_formula_sum '[H18 C12 N2 Cl2 O2]'
_cell_volume [359.2451]
_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 0.0659 0.1979 0.3868 1.0
H H1 2 0.1777 0.8121 0.0344 1.0
H H2 2 0.2140 0.3765 0.9861 1.0
H H3 2 0.2526 0.9041 0.8340 1.0
H H4 2 0.3130 0.5879 0.5679 1.0
H H5 2 0.4006 0.1047 0.7156 1.0
H H6 2 0.4217 0.9235 0.3526 1.0
H H7 2 0.4780 0.5259 0.7945 1.0
H H8 2 0.4931 0.3111 0.5072 1.0
C C9 2 0.0500 0.7729 0.9451 1.0
C C10 2 0.0927 0.2342 0.3044 1.0
C C11 2 0.0991 0.8252 0.8264 1.0
C C12 2 0.1805 0.3376 0.0670 1.0
C C13 2 0.3659 0.3986 0.1976 1.0
C C14 2 0.4843 0.5948 0.5480 1.0
N N15 2 0.3156 0.3418 0.3118 1.0
Cl Cl16 2 0.0456 0.2743 0.6732 1.0
O O17 2 0.4693 0.9409 0.2825 1.0
]
|
[0.31,0.349,0.274,0.373,0.282,0.525,0.29,0.399,0.3,0.385,0.326,0.216,0.43,0.55,0.312,0.414,0.34,0.576,0.583,0.487,1.0,0.302,0.258,0.243,0.216,0.208,0.201,0.179,0.178,0.163,0.162,0.162,0.158,0.158,0.157,0.154,0.154,0.152,0.152,0.15]
|
COD
|
2108187
|
C10H11NO2
|
data_[H44C40N4O8]
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 [11.0366]
_cell_length_b [13.2899]
_cell_length_c [6.3763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C10NO2]
_chemical_formula_sum '[H44 C40 N4 O8]'
_cell_volume [922.2898]
_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 0.0180 0.0743 0.7590 0.5
H H1 8 0.0648 0.4147 0.9665 1.0
H H2 8 0.0708 0.2273 0.9548 1.0
H H3 8 0.1927 0.4511 0.7110 0.47
H H4 8 0.1940 0.4568 0.6170 0.53
H H5 8 0.2320 0.1520 0.4530 0.53
H H6 8 0.2380 0.1706 0.2820 0.47
H H7 8 0.2380 0.3971 0.4940 0.47
H H8 8 0.2488 0.1411 0.1930 0.53
C C9 8 0.0367 0.3708 0.0918 1.0
C C10 8 0.0385 0.2660 0.0855 1.0
C C11 8 0.1111 0.0451 0.2874 1.0
C C12 8 0.2345 0.0958 0.3345 1.0
C C13 4 0.0000 0.0988 0.2500 1.0
C C14 4 0.0000 0.2110 0.2500 1.0
N N15 4 0.0000 0.4234 0.2500 1.0
O O16 8 0.1125 0.0523 0.7871 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
|
2234191
|
C8H12Cl2CuN12
|
data_[Cu8H96C64N96Cl16]
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 [I4_1/acd]
_cell_length_a [14.4471]
_cell_length_b [14.4471]
_cell_length_c [15.8181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [CuH12C8(N6Cl)2]
_chemical_formula_sum '[Cu8 H96 C64 N96 Cl16]'
_cell_volume [3301.5332]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0000 0.0000 0.2500 1.0
H H1 32 0.0363 0.1288 0.9130 1.0
H H2 32 0.0589 0.1999 0.1833 1.0
H H3 32 0.1460 0.7165 0.1929 1.0
C C4 32 0.0271 0.1229 0.4047 1.0
C C5 32 0.0840 0.1542 0.1489 1.0
N N6 32 0.0641 0.0746 0.3394 1.0
N N7 32 0.0883 0.1604 0.4550 1.0
N N8 32 0.1343 0.1691 0.0811 1.0
Cl Cl9 16 0.1385 0.3615 0.0000 1.0
]
|
[0.689,0.373,0.47,0.641,0.633,0.571,0.332,0.815,0.852,0.691,0.832,0.47,0.509,0.492,0.784,0.871,0.642,0.708,0.784,0.911,1.0,0.88,0.564,0.535,0.386,0.382,0.376,0.371,0.353,0.293,0.255,0.246,0.205,0.184,0.168,0.155,0.154,0.143,0.137,0.124]
|
COD
|
2004183
|
C8H9NO3
|
data_[H36C32N4O12]
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 [4.4630]
_cell_length_b [11.5460]
_cell_length_c [15.8832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO3]
_chemical_formula_sum '[H36 C32 N4 O12]'
_cell_volume [804.7935]
_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 0.5864 0.6143 1.0
H H1 4 0.0305 0.1062 0.2660 1.0
H H2 4 0.1581 0.7045 0.3653 1.0
H H3 4 0.2183 0.6662 0.6927 1.0
H H4 4 0.2710 0.2022 0.5032 1.0
H H5 4 0.2814 0.0872 0.4486 1.0
H H6 4 0.3798 0.1528 0.6863 1.0
H H7 4 0.3981 0.0810 0.0523 1.0
H H8 4 0.4179 0.6361 0.9902 1.0
C C9 4 0.2365 0.6186 0.6409 1.0
C C10 4 0.2458 0.6319 0.3503 1.0
C C11 4 0.2468 0.0862 0.6898 1.0
C C12 4 0.3122 0.0135 0.7640 1.0
C C13 4 0.4009 0.1521 0.4704 1.0
C C14 4 0.4697 0.5242 0.6619 1.0
C C15 4 0.4749 0.2221 0.3981 1.0
C C16 4 0.4853 0.5675 0.3923 1.0
N N17 4 0.1399 0.5829 0.2734 1.0
O O18 4 0.0273 0.0738 0.6318 1.0
O O19 4 0.3121 0.6971 0.5755 1.0
O O20 4 0.3553 0.2112 0.3238 1.0
]
|
[0.318,0.28,0.287,0.299,0.341,0.253,0.238,0.611,0.252,0.473,0.126,0.212,0.281,0.652,0.439,0.599,0.603,0.152,0.491,0.553,1.0,0.735,0.675,0.532,0.43,0.382,0.36,0.298,0.293,0.284,0.266,0.253,0.244,0.191,0.173,0.168,0.163,0.16,0.159,0.154]
|
COD
|
2015590
|
Ba2N15Rb
|
data_[Rb2Ba4N30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.6681]
_cell_length_b [5.6287]
_cell_length_c [14.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbBa2N15]
_chemical_formula_sum '[Rb2 Ba4 N30]'
_cell_volume [572.4512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.4268 0.7500 1.0
Ba Ba1 4 0.3125 0.0033 0.5510 1.0
N N2 4 0.0877 0.0041 0.6347 1.0
N N3 4 0.1349 0.4970 0.4991 1.0
N N4 4 0.1627 0.0587 0.2303 1.0
N N5 4 0.2378 0.1199 0.3249 1.0
N N6 4 0.4289 0.3236 0.9489 1.0
N N7 2 0.0000 0.5000 0.0000 1.0
N N8 2 0.5000 0.2884 0.7500 1.0
N N9 2 0.5000 0.2957 0.2500 1.0
N N10 2 0.5000 0.4966 0.7500 1.0
N N11 2 0.5000 0.5000 0.0000 1.0
]
|
[0.41,0.738,0.478,0.308,0.559,0.338,0.308,0.385,0.478,0.772,0.602,0.716,0.385,0.423,0.202,0.329,0.912,0.715,0.781,0.65,1.0,0.998,0.854,0.778,0.681,0.621,0.615,0.605,0.589,0.557,0.518,0.506,0.501,0.495,0.431,0.414,0.411,0.408,0.405,0.398]
|
COD
|
1561634
|
C16H12Cl4N2O4
|
data_[H24C32N4Cl8O8]
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 [9.7398]
_cell_length_b [4.6540]
_cell_length_c [20.1866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8N(ClO)2]
_chemical_formula_sum '[H24 C32 N4 Cl8 O8]'
_cell_volume [898.7052]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0961 0.6201 0.7495 1.0
H H1 4 0.1491 0.5757 0.9861 1.0
H H2 4 0.2281 0.7006 0.0551 1.0
H H3 4 0.3508 0.5321 0.1484 1.0
H H4 4 0.4258 0.1006 0.7601 1.0
H H5 4 0.4264 0.7394 0.0078 1.0
C C6 4 0.1020 0.0906 0.1623 1.0
C C7 4 0.1473 0.0101 0.2290 1.0
C C8 4 0.1784 0.2166 0.6305 1.0
C C9 4 0.2051 0.5250 0.0295 1.0
C C10 4 0.2686 0.1258 0.2640 1.0
C C11 4 0.2994 0.1003 0.6682 1.0
C C12 4 0.3390 0.1211 0.5189 1.0
C C13 4 0.3446 0.1794 0.7352 1.0
N N14 4 0.4384 0.5565 0.0070 1.0
Cl Cl15 4 0.0507 0.0514 0.8827 1.0
Cl Cl16 4 0.3282 0.0161 0.3469 1.0
O O17 4 0.1266 0.1580 0.5646 1.0
O O18 4 0.3529 0.1192 0.0195 1.0
]
|
[0.476,0.292,0.369,0.739,0.29,0.236,0.402,0.929,0.245,0.775,0.696,0.682,0.206,0.442,0.477,0.662,0.746,0.448,0.3,0.921,1.0,0.94,0.846,0.638,0.617,0.533,0.465,0.448,0.446,0.442,0.416,0.415,0.371,0.37,0.323,0.311,0.3,0.267,0.267,0.25]
|
COD
|
2016588
|
C6H4ClNO2
|
data_[H8C12N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8011]
_cell_length_b [6.7639]
_cell_length_c [13.3640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6NClO2]
_chemical_formula_sum '[H8 C12 N2 Cl2 O4]'
_cell_volume [341.1607]
_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 0.3210 0.1890 0.0560 1.0
H H1 4 0.4180 0.5640 0.8350 1.0
C C2 4 0.3526 0.1339 0.4342 1.0
C C3 4 0.3945 0.1828 0.5336 1.0
C C4 4 0.4554 0.5456 0.8993 1.0
N N5 4 0.1960 0.2471 0.8630 0.5
Cl Cl6 4 0.1529 0.1636 0.8476 0.5
O O7 4 0.1142 0.0822 0.9009 0.5
O O8 4 0.1509 0.2141 0.2787 0.5
]
|
[0.163,0.878,0.881,0.3,0.298,0.933,0.293,0.855,0.861,0.941,0.981,0.208,0.865,0.985,1.0,0.912,0.991,0.499,0.947,0.958,1.0,0.242,0.198,0.113,0.091,0.084,0.081,0.079,0.077,0.076,0.076,0.075,0.074,0.07,0.069,0.069,0.068,0.067,0.066,0.066]
|
COD
|
2222569
|
DyH4I3O11
|
data_[Dy2H8I6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1599]
_cell_length_b [7.4292]
_cell_length_c [10.6443]
_cell_angle_alpha [95.1610]
_cell_angle_beta [104.8580]
_cell_angle_gamma [110.0810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [DyH4I3O11]
_chemical_formula_sum '[Dy2 H8 I6 O22]'
_cell_volume [504.0176]
_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
[
Dy Dy0 2 0.1149 0.4166 0.7890 1.0
H H1 2 0.1440 0.2275 0.4120 1.0
H H2 2 0.1980 0.0720 0.8210 1.0
H H3 2 0.2250 0.1030 0.3811 1.0
H H4 2 0.3460 0.1723 0.7790 1.0
I I5 2 0.2785 0.7313 0.5437 1.0
I I6 2 0.2811 0.3655 0.1683 1.0
I I7 2 0.3089 0.8585 0.0730 1.0
O O8 2 0.0908 0.6290 0.6301 1.0
O O9 2 0.0966 0.8550 0.1365 1.0
O O10 2 0.1065 0.8014 0.4187 1.0
O O11 2 0.1496 0.7289 0.9071 1.0
O O12 2 0.2235 0.1389 0.7681 1.0
O O13 2 0.2291 0.5595 0.2502 1.0
O O14 2 0.2419 0.2163 0.3943 1.0
O O15 2 0.2940 0.4650 0.0209 1.0
O O16 2 0.3778 0.1033 0.0380 1.0
O O17 2 0.4335 0.9648 0.6485 1.0
O O18 2 0.4444 0.5510 0.7445 1.0
]
|
[0.611,0.59,0.53,0.844,0.546,0.686,0.625,0.748,0.284,0.621,0.822,0.57,0.771,0.912,0.526,0.631,0.634,0.734,0.523,0.841,1.0,0.831,0.79,0.687,0.67,0.66,0.659,0.654,0.638,0.625,0.624,0.615,0.612,0.61,0.605,0.589,0.586,0.565,0.557,0.541]
|
COD
|
2207797
|
C17H16O6
|
data_[H64C68O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9600]
_cell_length_b [8.2889]
_cell_length_c [13.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C17O6]
_chemical_formula_sum '[H64 C68 O24]'
_cell_volume [1488.7928]
_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 0.0023 0.1532 0.3888 1.0
H H1 8 0.0152 0.2637 0.9552 1.0
H H2 8 0.0368 0.3890 0.7210 1.0
H H3 8 0.0615 0.3107 0.1372 1.0
H H4 8 0.0733 0.1909 0.2336 1.0
H H5 8 0.1526 0.1405 0.7660 1.0
H H6 8 0.1849 0.4113 0.4056 1.0
H H7 8 0.2054 0.4656 0.6647 1.0
C C8 8 0.0609 0.1992 0.1566 1.0
C C9 8 0.0660 0.2098 0.9466 1.0
C C10 8 0.0729 0.2185 0.8446 1.0
C C11 8 0.1335 0.1226 0.0347 1.0
C C12 8 0.1472 0.1357 0.8333 1.0
C C13 8 0.2059 0.4606 0.5949 1.0
C C14 8 0.2087 0.0381 0.0220 1.0
C C15 8 0.2153 0.0439 0.9206 1.0
C C16 4 0.0000 0.3185 0.7500 1.0
O O17 8 0.1352 0.1148 0.1384 1.0
O O18 8 0.1404 0.3847 0.5222 1.0
O O19 8 0.2262 0.5455 0.8890 1.0
]
|
[0.292,0.482,0.887,0.164,0.292,0.521,0.574,0.249,0.28,0.6,0.599,0.356,0.292,0.367,0.745,0.485,0.33,0.365,0.28,0.391,1.0,0.49,0.4,0.326,0.287,0.27,0.199,0.173,0.168,0.158,0.152,0.144,0.141,0.139,0.133,0.119,0.112,0.102,0.099,0.099]
|
COD
|
2209020
|
C8H7N3S2
|
data_[H28C32S8N12]
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_12_12_1]
_cell_length_a [4.4190]
_cell_length_b [8.6390]
_cell_length_c [22.2600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C8S2N3]
_chemical_formula_sum '[H28 C32 S8 N12]'
_cell_volume [849.7920]
_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 0.0597 0.9553 0.5163 1.0
H H1 4 0.0687 0.3051 0.3594 1.0
H H2 4 0.0908 0.2306 0.5235 1.0
H H3 4 0.0956 0.8232 0.9315 1.0
H H4 4 0.1451 0.2257 0.9495 1.0
H H5 4 0.1705 0.6121 0.6997 1.0
H H6 4 0.2364 0.0509 0.7028 1.0
C C7 4 0.0038 0.5384 0.3585 1.0
C C8 4 0.0492 0.3210 0.1380 1.0
C C9 4 0.0813 0.4567 0.9515 1.0
C C10 4 0.0853 0.6808 0.3841 1.0
C C11 4 0.1263 0.3999 0.3777 1.0
C C12 4 0.1626 0.5986 0.9249 1.0
C C13 4 0.1707 0.8320 0.7109 1.0
C C14 4 0.2037 0.3205 0.9313 1.0
S S15 4 0.0132 0.9968 0.3885 1.0
S S16 4 0.0752 0.3368 0.7313 1.0
N N17 4 0.0412 0.7336 0.9469 1.0
N N18 4 0.2069 0.0387 0.1878 1.0
N N19 4 0.2477 0.3031 0.1850 1.0
]
|
[0.316,0.286,0.26,0.39,0.587,0.719,0.619,0.568,0.29,0.266,0.414,0.589,0.177,0.589,0.44,0.827,0.827,0.55,0.386,0.776,1.0,0.604,0.291,0.249,0.239,0.222,0.215,0.19,0.189,0.189,0.182,0.172,0.171,0.171,0.17,0.163,0.163,0.163,0.154,0.151]
|
COD
|
2109040
|
C2H8NO5P
|
data_[P4H32C8N4O20]
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 [P2_1/c]
_cell_length_a [6.6950]
_cell_length_b [8.4987]
_cell_length_c [9.1703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO5]
_chemical_formula_sum '[P4 H32 C8 N4 O20]'
_cell_volume [512.1751]
_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 0.2285 0.1920 0.4711 1.0
H H1 4 0.0160 0.0391 0.4635 0.5
H H2 4 0.0667 0.6874 0.3012 1.0
H H3 4 0.1401 0.0091 0.1306 1.0
H H4 4 0.2372 0.7347 0.9212 1.0
H H5 4 0.2496 0.1958 0.3683 1.0
H H6 4 0.2956 0.5003 0.3777 1.0
H H7 4 0.3284 0.5414 0.2302 1.0
H H8 4 0.4666 0.5995 0.3609 1.0
H H9 4 0.4722 0.0598 0.5117 0.5
C C10 4 0.2090 0.7167 0.3237 1.0
C C11 4 0.2540 0.6709 0.7112 1.0
N N12 4 0.3380 0.5754 0.3230 1.0
O O13 4 0.0190 0.1354 0.4691 1.0
O O14 4 0.1140 0.5538 0.6922 1.0
O O15 4 0.2710 0.1454 0.0382 1.0
O O16 4 0.3780 0.0729 0.5555 1.0
O O17 4 0.3910 0.6809 0.6465 1.0
]
|
[0.323,0.473,0.619,0.622,0.407,0.467,0.287,0.504,0.301,0.968,0.766,0.825,0.993,0.586,0.928,0.232,0.756,0.921,0.621,0.965,1.0,0.603,0.485,0.406,0.361,0.253,0.252,0.239,0.2,0.193,0.184,0.182,0.181,0.181,0.159,0.135,0.128,0.118,0.117,0.095]
|
COD
|
2104788
|
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 [5.5139]
_cell_length_b [5.6083]
_cell_length_c [11.8150]
_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 [365.3624]
_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 0.0219 0.0960 0.4308 1.0
H H1 4 0.0296 0.4997 0.7398 1.0
H H2 4 0.0541 0.5998 0.1869 1.0
H H3 4 0.0743 0.8340 0.8554 1.0
H H4 4 0.1405 0.1058 0.8538 1.0
H H5 4 0.1544 0.7711 0.1074 1.0
H H6 4 0.1555 0.5231 0.5097 1.0
C C7 4 0.0154 0.9911 0.8386 1.0
C C8 4 0.2009 0.5440 0.5893 1.0
C C9 4 0.2097 0.1991 0.1063 1.0
N N10 4 0.1021 0.6220 0.1158 1.0
O O11 4 0.0200 0.1664 0.1619 1.0
O O12 4 0.1614 0.9611 0.5647 1.0
]
|
[0.243,0.371,0.381,0.635,0.412,0.403,0.412,0.393,0.361,0.438,0.357,0.357,0.52,0.52,0.532,0.532,0.443,0.197,0.46,0.423,1.0,0.396,0.389,0.313,0.299,0.293,0.289,0.253,0.234,0.233,0.224,0.212,0.203,0.198,0.188,0.186,0.152,0.133,0.13,0.112]
|
COD
|
2240231
|
C12H24ILiO3
|
data_[Li2H48C24I2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.2530]
_cell_length_b [10.2530]
_cell_length_c [8.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [LiH24C12IO3]
_chemical_formula_sum '[Li2 H48 C24 I2 O6]'
_cell_volume [767.0125]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.9532 1.0
H H1 6 0.0101 0.4230 0.8839 1.0
H H2 6 0.0291 0.1615 0.8249 1.0
H H3 6 0.0544 0.3359 0.0071 1.0
H H4 6 0.0601 0.6830 0.7229 1.0
H H5 6 0.0641 0.3667 0.5780 1.0
H H6 6 0.0962 0.8042 0.2376 1.0
H H7 6 0.1120 0.2423 0.5701 1.0
H H8 6 0.2014 0.6898 0.6403 1.0
C C9 6 0.0104 0.2392 0.7843 1.0
C C10 6 0.0659 0.3704 0.8981 1.0
C C11 6 0.1051 0.3148 0.6383 1.0
C C12 6 0.1682 0.7437 0.7087 1.0
I I13 2 0.3333 0.6667 0.2789 1.0
O O14 6 0.2238 0.4683 0.8601 1.0
]
|
[0.222,0.379,0.318,0.295,0.222,0.407,0.405,0.509,0.389,0.708,0.318,0.754,0.907,0.642,0.335,0.619,0.535,0.789,0.768,0.472,1.0,0.774,0.604,0.58,0.43,0.407,0.394,0.383,0.345,0.311,0.285,0.278,0.276,0.266,0.266,0.255,0.241,0.235,0.227,0.219]
|
COD
|
3500098
|
C6H8O6
|
data_[H16C12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5747]
_cell_length_b [7.4299]
_cell_length_c [6.7388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H4(CO)3]
_chemical_formula_sum '[H16 C12 O12]'
_cell_volume [328.6303]
_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 2 0.0326 0.8955 0.0934 1.0
H H1 2 0.0379 0.5502 0.4549 1.0
H H2 2 0.0501 0.1654 0.2464 1.0
H H3 2 0.2688 0.5688 0.0887 1.0
H H4 2 0.3270 0.8952 0.3760 1.0
H H5 2 0.3994 0.1209 0.1052 1.0
H H6 2 0.4315 0.6106 0.4284 1.0
H H7 2 0.4896 0.8460 0.7069 1.0
C C8 2 0.0909 0.6144 0.7617 1.0
C C9 2 0.1069 0.4470 0.8963 1.0
C C10 2 0.1537 0.5473 0.5578 1.0
C C11 2 0.2329 0.3160 0.7797 1.0
C C12 2 0.3276 0.6732 0.5063 1.0
C C13 2 0.4138 0.7295 0.7126 1.0
O O14 2 0.1926 0.4781 0.0894 1.0
O O15 2 0.2360 0.3664 0.5883 1.0
O O16 2 0.2369 0.8197 0.4011 1.0
O O17 2 0.2398 0.7465 0.8285 1.0
O O18 2 0.3189 0.1812 0.8390 1.0
O O19 2 0.4575 0.0894 0.2140 1.0
]
|
[0.302,0.37,0.328,0.2,0.355,0.412,0.403,0.686,0.721,0.435,0.438,0.216,0.427,0.439,0.203,0.427,0.422,0.344,0.439,0.567,1.0,0.935,0.855,0.83,0.812,0.802,0.791,0.762,0.753,0.716,0.702,0.69,0.671,0.661,0.66,0.649,0.646,0.634,0.614,0.604]
|
COD
|
2231257
|
C10H6N2O
|
data_[H48C80N16O8]
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 [Pbca]
_cell_length_a [9.1978]
_cell_length_b [14.5210]
_cell_length_c [11.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C10N2O]
_chemical_formula_sum '[H48 C80 N16 O8]'
_cell_volume [1589.3789]
_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 0.0508 0.5297 0.1977 1.0
H H1 8 0.1099 0.6052 0.7588 1.0
H H2 8 0.1295 0.0971 0.4854 1.0
H H3 8 0.1427 0.6712 0.2371 1.0
H H4 8 0.2168 0.1743 0.6442 1.0
H H5 8 0.2195 0.5470 0.9371 1.0
C C6 8 0.0177 0.5604 0.2634 1.0
C C7 8 0.0293 0.6960 0.3866 1.0
C C8 8 0.0734 0.6449 0.2869 1.0
C C9 8 0.0760 0.1476 0.0448 1.0
C C10 8 0.0890 0.0144 0.1674 1.0
C C11 8 0.1401 0.0587 0.0688 1.0
C C12 8 0.1441 0.5739 0.6939 1.0
C C13 8 0.2017 0.0689 0.5310 1.0
C C14 8 0.2452 0.0167 0.0024 1.0
C C15 8 0.2471 0.6148 0.6261 1.0
N N16 8 0.1049 0.1894 0.9473 1.0
N N17 8 0.1202 0.2266 0.8656 1.0
O O18 8 0.0761 0.7261 0.9120 1.0
]
|
[0.268,0.358,0.304,0.457,0.214,0.24,0.341,0.33,0.55,0.28,0.304,0.151,0.272,0.57,0.284,0.508,0.214,0.548,0.436,0.24,1.0,0.927,0.842,0.829,0.727,0.654,0.586,0.576,0.536,0.523,0.507,0.506,0.5,0.452,0.394,0.326,0.32,0.315,0.299,0.271]
|
COD
|
2013303
|
C9H8N2
|
data_[H32C36N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3537]
_cell_length_b [11.6540]
_cell_length_c [12.4231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9N2]
_chemical_formula_sum '[H32 C36 N8]'
_cell_volume [740.6172]
_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 0.0333 0.2124 0.9756 1.0
H H1 4 0.1658 0.1269 0.3438 1.0
H H2 4 0.1698 0.0115 0.6571 1.0
H H3 4 0.1961 0.5520 0.4801 1.0
H H4 4 0.2297 0.6530 0.7595 1.0
H H5 4 0.3338 0.5970 0.9464 1.0
H H6 4 0.4020 0.0627 0.8557 1.0
H H7 4 0.4985 0.2178 0.2965 1.0
C C8 4 0.0535 0.1184 0.1687 1.0
C C9 4 0.1323 0.5178 0.2220 1.0
C C10 4 0.1456 0.5535 0.4001 1.0
C C11 4 0.1856 0.2393 0.0307 1.0
C C12 4 0.2325 0.1995 0.1408 1.0
C C13 4 0.2610 0.0101 0.8311 1.0
C C14 4 0.3823 0.6822 0.8128 1.0
C C15 4 0.4461 0.6491 0.9243 1.0
C C16 4 0.4569 0.2416 0.2201 1.0
N N17 4 0.0591 0.0950 0.2779 1.0
N N18 4 0.3401 0.1872 0.4970 1.0
]
|
[0.316,0.274,0.186,0.257,0.252,0.287,0.433,0.496,0.21,0.334,0.471,0.247,0.166,0.214,0.595,0.405,0.268,0.188,0.654,0.437,1.0,0.569,0.509,0.388,0.374,0.329,0.228,0.226,0.218,0.19,0.19,0.183,0.174,0.17,0.167,0.165,0.154,0.148,0.146,0.139]
|
COD
|
2003129
|
AlLiO6Si2
|
data_[Li4Al4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4620]
_cell_length_b [8.3920]
_cell_length_c [5.2210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAl(SiO3)2]
_chemical_formula_sum '[Li4 Al4 Si8 O24]'
_cell_volume [389.1248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2747 0.2500 1
Al Al1 4 0.0000 0.0933 0.7500 1
Si Si2 8 0.2059 0.4065 0.7441 1
O O3 8 0.1097 0.0823 0.1406 1
O O4 8 0.1353 0.2329 0.6995 1
O O5 8 0.1434 0.4867 0.4417 1
]
|
[0.639,0.325,0.858,0.606,0.945,0.961,0.91,0.809,0.347,0.674,0.612,0.325,1.0,0.744,0.687,0.826,0.591,0.851,0.986,0.983,1.0,0.96,0.647,0.646,0.609,0.591,0.523,0.515,0.508,0.482,0.471,0.469,0.461,0.421,0.418,0.418,0.407,0.407,0.406,0.406]
|
COD
|
2222062
|
C6H5ClN2O2
|
data_[H20C24N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6233]
_cell_length_b [3.7445]
_cell_length_c [18.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N2ClO2]
_chemical_formula_sum '[H20 C24 N8 Cl4 O8]'
_cell_volume [695.5805]
_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 0.0171 0.6160 0.6685 1.0
H H1 4 0.0606 0.6427 0.4770 1.0
H H2 4 0.0662 0.1330 0.8080 1.0
H H3 4 0.4495 0.0285 0.6731 1.0
H H4 4 0.4687 0.6048 0.0617 1.0
C C5 4 0.1424 0.6935 0.4928 1.0
C C6 4 0.1521 0.6173 0.4257 1.0
C C7 4 0.2529 0.6566 0.0823 1.0
C C8 4 0.2766 0.6968 0.4545 1.0
C C9 4 0.3758 0.5756 0.1111 1.0
C C10 4 0.3861 0.6539 0.0449 1.0
N N11 4 0.0413 0.0168 0.8337 1.0
N N12 4 0.2380 0.5799 0.1505 1.0
Cl Cl13 4 0.2927 0.5991 0.3736 1.0
O O14 4 0.1334 0.6753 0.1279 1.0
O O15 4 0.3306 0.0787 0.7268 1.0
]
|
[0.284,0.312,0.29,0.265,0.312,0.274,0.551,0.687,0.353,0.837,0.622,0.463,0.884,0.716,0.95,0.864,0.455,0.284,0.622,0.671,1.0,0.77,0.381,0.362,0.271,0.238,0.235,0.225,0.213,0.208,0.205,0.202,0.188,0.179,0.173,0.152,0.146,0.139,0.122,0.116]
|
COD
|
4334692
|
D2GaRb
|
data_[Rb4Ga4H8]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4536]
_cell_length_b [4.4838]
_cell_length_c [9.5466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbGaH2]
_chemical_formula_sum '[Rb4 Ga4 H8]'
_cell_volume [319.0517]
_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 0.1172 0.7500 0.6734 1.0
Ga Ga1 4 0.0635 0.7500 0.0351 1.0
H H2 4 0.1044 0.7500 0.2056 1.0
H H3 4 0.2229 0.2500 0.4822 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
|
2021049
|
C6H8N4
|
data_[H32C24N16]
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 [6.9312]
_cell_length_b [14.6542]
_cell_length_c [7.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N2]
_chemical_formula_sum '[H32 C24 N16]'
_cell_volume [660.9695]
_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 0.0483 0.6501 0.8443 1.0
H H1 4 0.1140 0.5417 0.1920 1.0
H H2 4 0.1754 0.7039 0.3598 1.0
H H3 4 0.1871 0.5194 0.6607 1.0
H H4 4 0.2790 0.0357 0.7090 1.0
H H5 4 0.3859 0.5577 0.6253 1.0
H H6 4 0.3955 0.5505 0.8531 1.0
H H7 4 0.4908 0.7481 0.7561 1.0
C C8 4 0.0318 0.7121 0.3378 1.0
C C9 4 0.0440 0.2002 0.6717 1.0
C C10 4 0.2902 0.1529 0.2117 1.0
C C11 4 0.3417 0.5219 0.7171 1.0
C C12 4 0.3659 0.2430 0.2222 1.0
C C13 4 0.4282 0.0731 0.2355 1.0
N N14 4 0.0889 0.1381 0.1827 1.0
N N15 4 0.2354 0.5235 0.1836 1.0
N N16 4 0.2459 0.1841 0.7030 1.0
N N17 4 0.3768 0.5925 0.2253 1.0
]
|
[0.202,0.397,0.476,0.496,0.902,0.916,0.762,0.551,0.675,0.311,0.731,0.911,0.206,0.319,0.444,0.44,0.632,0.711,0.528,0.483,1.0,0.623,0.609,0.483,0.479,0.377,0.312,0.312,0.275,0.272,0.266,0.25,0.244,0.239,0.234,0.23,0.214,0.204,0.199,0.198]
|
COD
|
2014290
|
As6H4Mg7O24
|
data_[Mg7As6H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6440]
_cell_length_b [8.0420]
_cell_length_c [9.7500]
_cell_angle_alpha [104.7000]
_cell_angle_beta [107.8900]
_cell_angle_gamma [101.1600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg7As6(HO6)4]
_chemical_formula_sum '[Mg7 As6 H4 O24]'
_cell_volume [458.2028]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0548 0.7112 0.5156 1.0
Mg Mg1 2 0.2786 0.8068 0.2874 1.0
Mg Mg2 2 0.3817 0.4586 0.1098 1.0
Mg Mg3 1 0.0000 0.0000 0.0000 1.0
As As4 2 0.0904 0.5782 0.8279 1.0
As As5 2 0.2277 0.1515 0.7786 1.0
As As6 2 0.4071 0.2314 0.3706 1.0
H H7 2 0.1760 0.8850 0.7890 1.0
H H8 2 0.3360 0.3690 0.5460 1.0
O O9 2 0.0075 0.1852 0.6608 1.0
O O10 2 0.0596 0.5423 0.6450 1.0
O O11 2 0.1134 0.7981 0.9053 1.0
O O12 2 0.1327 0.5470 0.1598 1.0
O O13 2 0.1978 0.9250 0.7170 1.0
O O14 2 0.2191 0.1913 0.9550 1.0
O O15 2 0.2538 0.0344 0.2322 1.0
O O16 2 0.2577 0.2973 0.4810 1.0
O O17 2 0.3193 0.5305 0.9170 1.0
O O18 2 0.3694 0.7886 0.5031 1.0
O O19 2 0.4649 0.2528 0.7696 1.0
O O20 2 0.4710 0.3946 0.3033 1.0
]
|
[0.323,0.621,0.321,0.724,0.741,0.316,0.304,0.334,0.674,0.643,0.677,0.457,0.268,0.62,0.39,0.66,0.771,0.559,0.698,0.666,1.0,0.984,0.645,0.61,0.572,0.571,0.565,0.492,0.484,0.483,0.46,0.44,0.426,0.421,0.416,0.403,0.386,0.381,0.381,0.366]
|
COD
|
2200077
|
C12H16N2NiO8
|
data_[Ni2H32C24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0549]
_cell_length_b [6.8170]
_cell_length_c [8.4359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiH16C12(NO4)2]
_chemical_formula_sum '[Ni2 H32 C24 N4 O16]'
_cell_volume [712.7441]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0960 0.1610 0.3410 1.0
H H2 8 0.0960 0.2970 0.4680 1.0
H H3 4 0.0787 0.0000 0.8996 1.0
H H4 4 0.0942 0.5000 0.1037 1.0
H H5 4 0.0965 0.5000 0.8258 1.0
H H6 4 0.2445 0.0000 0.6316 1.0
C C7 4 0.1462 0.0000 0.8993 1.0
C C8 4 0.1607 0.5000 0.1000 1.0
C C9 4 0.1619 0.5000 0.9358 1.0
C C10 4 0.2301 0.0000 0.2347 1.0
C C11 4 0.2395 0.0000 0.0634 1.0
C C12 4 0.2428 0.0000 0.7429 1.0
N N13 4 0.1460 0.0000 0.7405 1.0
O O14 8 0.0558 0.2183 0.3928 1.0
O O15 4 0.1364 0.0000 0.2175 1.0
O O16 4 0.1845 0.5000 0.6183 1.0
]
|
[0.32,0.663,0.387,0.589,0.74,0.816,0.759,0.329,0.477,0.992,0.506,0.635,0.477,0.28,0.574,0.94,0.357,0.84,0.387,0.843,1.0,0.738,0.385,0.34,0.329,0.321,0.315,0.307,0.288,0.233,0.202,0.202,0.201,0.195,0.193,0.178,0.15,0.148,0.137,0.136]
|
COD
|
2221116
|
C12H8CuN2O4
|
data_[Cu4H32C48N8O16]
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 [C2/c]
_cell_length_a [7.8042]
_cell_length_b [13.6152]
_cell_length_c [10.0667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH8C12(NO2)2]
_chemical_formula_sum '[Cu4 H32 C48 N8 O16]'
_cell_volume [1069.1811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.4354 0.7500 1.0
H H1 8 0.1286 0.2770 0.9218 1.0
H H2 8 0.1290 0.1069 0.9281 1.0
H H3 8 0.1458 0.2436 0.4211 1.0
H H4 4 0.0000 0.0190 0.7500 1.0
H H5 4 0.0000 0.1574 0.2500 1.0
C C6 8 0.0748 0.2417 0.8507 1.0
C C7 8 0.0765 0.1406 0.8549 1.0
C C8 8 0.0839 0.6210 0.8486 1.0
C C9 8 0.0865 0.2779 0.3516 1.0
C C10 8 0.1666 0.4511 0.4474 1.0
C C11 4 0.0000 0.0888 0.7500 1.0
C C12 4 0.0000 0.2272 0.2500 1.0
N N13 4 0.0000 0.2926 0.7500 1.0
N N14 4 0.0000 0.4254 0.2500 1.0
O O15 8 0.1539 0.4584 0.9107 1.0
O O16 8 0.2348 0.5791 0.0510 1.0
]
|
[0.358,0.749,0.95,0.292,0.145,0.643,0.581,0.414,0.897,0.399,0.196,0.492,0.587,0.533,0.557,0.608,0.958,0.492,0.624,0.551,1.0,0.242,0.201,0.171,0.163,0.146,0.142,0.115,0.114,0.114,0.109,0.095,0.093,0.089,0.089,0.079,0.07,0.069,0.068,0.067]
|
COD
|
2205562
|
C6H12O4
|
data_[H48C24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7560]
_cell_length_b [8.7830]
_cell_length_c [11.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C3O2]
_chemical_formula_sum '[H48 C24 O16]'
_cell_volume [668.7980]
_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 0.0096 0.3787 0.6174 1.0
H H1 4 0.0291 0.9655 0.2871 1.0
H H2 4 0.0978 0.3979 0.9789 1.0
H H3 4 0.1008 0.7129 0.4047 1.0
H H4 4 0.1083 0.0413 0.9908 1.0
H H5 4 0.1103 0.1485 0.7859 1.0
H H6 4 0.1189 0.0659 0.5702 1.0
H H7 4 0.1553 0.6724 0.1078 1.0
H H8 4 0.1885 0.2728 0.2754 1.0
H H9 4 0.1889 0.4776 0.7745 1.0
H H10 4 0.2299 0.6446 0.9779 1.0
H H11 4 0.2397 0.7503 0.6442 1.0
C C12 4 0.0163 0.3898 0.1552 1.0
C C13 4 0.0509 0.4714 0.0380 1.0
C C14 4 0.0986 0.4645 0.6020 1.0
C C15 4 0.1345 0.5505 0.7174 1.0
C C16 4 0.2062 0.5958 0.0539 1.0
C C17 4 0.2110 0.3241 0.2004 1.0
O O18 4 0.0089 0.5637 0.5169 1.0
O O19 4 0.0441 0.1089 0.7333 1.0
O O20 4 0.1313 0.0362 0.5016 1.0
O O21 4 0.1332 0.7754 0.3543 1.0
]
|
[0.208,0.224,0.241,0.286,0.421,0.353,0.447,0.293,0.348,0.372,0.286,0.462,0.469,0.536,0.453,0.468,0.254,0.306,0.283,0.184,1.0,0.971,0.858,0.718,0.687,0.576,0.549,0.418,0.414,0.408,0.391,0.361,0.325,0.309,0.288,0.283,0.28,0.265,0.24,0.228]
|
COD
|
2217763
|
Ge4NaO12P3
|
data_[Na6Ge24P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.3770]
_cell_length_b [9.3770]
_cell_length_c [23.4800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaGe4(PO4)3]
_chemical_formula_sum '[Na6 Ge24 P18 O72]'
_cell_volume [1787.9549]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.2173 1.0
Ge Ge1 18 0.0614 0.4734 0.6032 1.0
Ge Ge2 6 0.0000 0.0000 0.0749 1.0
P P3 18 0.1249 0.7900 0.3081 1.0
O O4 18 0.0083 0.8397 0.6226 1.0
O O5 18 0.0666 0.8071 0.7652 1.0
O O6 18 0.1067 0.7293 0.9799 1.0
O O7 18 0.1451 0.7962 0.8668 1.0
]
|
[0.42,0.5,0.804,0.676,0.77,0.95,0.55,0.495,0.838,0.74,0.973,0.503,0.858,0.656,0.746,0.389,0.627,0.733,0.926,0.495,1.0,0.984,0.832,0.479,0.358,0.233,0.17,0.169,0.135,0.128,0.124,0.123,0.113,0.113,0.112,0.111,0.106,0.102,0.101,0.099]
|
COD
|
2218400
|
C8H12Br2O4
|
data_[H48C32Br8O16]
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 [Pbcn]
_cell_length_a [9.5295]
_cell_length_b [13.1348]
_cell_length_c [8.5314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H6C4BrO2]
_chemical_formula_sum '[H48 C32 Br8 O16]'
_cell_volume [1067.8589]
_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 0.0012 0.2152 0.9646 1.0
H H1 8 0.0779 0.2727 0.1015 1.0
H H2 8 0.0908 0.4720 0.1644 1.0
H H3 8 0.1517 0.4917 0.8256 1.0
H H4 8 0.2391 0.2181 0.9125 1.0
H H5 8 0.2417 0.3372 0.9284 1.0
C C6 8 0.0542 0.2759 0.9910 1.0
C C7 8 0.0673 0.3745 0.6982 1.0
C C8 8 0.1448 0.4748 0.7152 1.0
C C9 8 0.1850 0.2797 0.8958 1.0
Br Br10 8 0.1687 0.0278 0.1261 1.0
O O11 8 0.0300 0.3650 0.5390 1.0
O O12 8 0.1508 0.2893 0.7328 1.0
]
|
[0.295,0.301,0.254,0.321,0.248,0.189,0.489,0.496,0.321,0.645,0.387,0.387,0.368,0.15,0.473,0.256,0.579,0.397,0.518,0.451,1.0,0.833,0.787,0.68,0.644,0.613,0.436,0.429,0.425,0.398,0.377,0.367,0.362,0.31,0.29,0.271,0.244,0.208,0.204,0.203]
|
COD
|
2211941
|
C7H6N4O4
|
data_[H12C14N8O8]
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 [4.2482]
_cell_length_b [9.7774]
_cell_length_c [10.3407]
_cell_angle_alpha [86.8250]
_cell_angle_beta [83.9660]
_cell_angle_gamma [82.4130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7(NO)4]
_chemical_formula_sum '[H12 C14 N8 O8]'
_cell_volume [423.0204]
_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 0.0029 0.8688 0.2396 1.0
H H1 2 0.0082 0.8793 0.0760 1.0
H H2 2 0.1770 0.0327 0.3350 1.0
H H3 2 0.3003 0.6139 0.5476 1.0
H H4 2 0.3023 0.5848 0.9372 1.0
H H5 2 0.4318 0.2260 0.0678 1.0
C C6 2 0.0496 0.9157 0.1564 1.0
C C7 2 0.2796 0.5816 0.7422 1.0
C C8 2 0.3580 0.6457 0.6238 1.0
C C9 2 0.3586 0.6295 0.8580 1.0
C C10 2 0.3884 0.1878 0.2649 1.0
C C11 2 0.4744 0.2406 0.3798 1.0
C C12 2 0.4813 0.2578 0.1454 1.0
N N13 2 0.1064 0.4624 0.7468 1.0
N N14 2 0.1731 0.0281 0.1475 1.0
N N15 2 0.2312 0.0764 0.2647 1.0
N N16 2 0.3974 0.1782 0.5076 1.0
O O17 2 0.0076 0.4310 0.6465 1.0
O O18 2 0.0647 0.3991 0.8523 1.0
O O19 2 0.2054 0.0916 0.5182 1.0
O O20 2 0.4764 0.7882 0.3999 1.0
]
|
[0.332,0.292,0.279,0.35,0.628,0.547,0.541,0.55,0.926,0.318,0.616,0.838,0.311,0.518,0.992,0.343,0.647,0.819,0.936,0.49,1.0,0.622,0.547,0.286,0.208,0.206,0.197,0.193,0.168,0.156,0.154,0.151,0.149,0.138,0.131,0.121,0.12,0.119,0.115,0.111]
|
COD
|
2219320
|
C6ClO10Tc
|
data_[Tc4C24Cl4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2270]
_cell_length_b [6.8002]
_cell_length_c [13.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TcC6ClO10]
_chemical_formula_sum '[Tc4 C24 Cl4 O40]'
_cell_volume [1130.9913]
_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
[
Tc Tc0 4 0.2500 0.2500 0.0000 1.0
C C1 8 0.0912 0.1672 0.9279 1.0
C C2 8 0.1979 0.4881 0.5345 1.0
C C3 8 0.2491 0.6350 0.3625 1.0
Cl Cl4 8 0.0100 0.3303 0.2285 0.5
O O5 8 0.0030 0.4821 0.7724 0.5
O O6 8 0.0034 0.1238 0.8922 1.0
O O7 8 0.0401 0.3577 0.1398 0.5
O O8 8 0.0932 0.2268 0.3067 1.0
O O9 8 0.1688 0.3443 0.5529 1.0
O O10 8 0.2481 0.0685 0.2111 1.0
]
|
[0.815,0.451,0.435,0.536,0.603,0.405,0.949,0.599,0.496,0.773,0.334,0.922,0.334,0.871,0.325,0.92,0.89,0.648,0.878,0.541,1.0,0.96,0.893,0.883,0.865,0.813,0.661,0.647,0.636,0.633,0.593,0.577,0.563,0.557,0.548,0.529,0.528,0.52,0.503,0.501]
|
COD
|
2223676
|
C6H10N4O6
|
data_[H40C24N16O24]
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 [16.2548]
_cell_length_b [9.6212]
_cell_length_c [7.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C3N2O3]
_chemical_formula_sum '[H40 C24 N16 O24]'
_cell_volume [1003.1451]
_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 0.1156 0.4364 0.5218 1.0
H H1 8 0.1261 0.1620 0.7000 1.0
H H2 8 0.1409 0.0790 0.5350 1.0
H H3 8 0.1918 0.2147 0.6240 1.0
H H4 4 0.0000 0.0703 0.2500 1.0
H H5 4 0.0000 0.4425 0.7500 1.0
C C6 8 0.0668 0.2433 0.4096 1.0
C C7 8 0.0685 0.3875 0.4119 1.0
C C8 4 0.0000 0.1691 0.2500 1.0
C C9 4 0.0000 0.4588 0.2500 1.0
N N10 8 0.1375 0.1668 0.5809 1.0
N N11 8 0.1657 0.1964 0.0809 1.0
O O12 8 0.1134 0.1133 0.9406 1.0
O O13 8 0.1742 0.3176 0.0349 1.0
O O14 8 0.2079 0.1517 0.2637 1.0
]
|
[0.753,0.905,0.245,0.585,0.354,0.725,0.154,0.638,0.5,0.779,0.456,0.367,0.943,0.822,0.245,0.453,0.65,0.666,0.711,0.955,1.0,0.282,0.201,0.166,0.166,0.111,0.1,0.095,0.094,0.085,0.069,0.065,0.064,0.063,0.056,0.048,0.041,0.036,0.035,0.032]
|
COD
|
2212262
|
C8H6N2OS
|
data_[H24C32S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3414]
_cell_length_b [4.6589]
_cell_length_c [17.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8SN2O]
_chemical_formula_sum '[H24 C32 S4 N8 O4]'
_cell_volume [822.0946]
_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 0.0069 0.2004 0.4455 1.0
H H1 4 0.0936 0.1714 0.7743 1.0
H H2 4 0.1912 0.6496 0.3867 1.0
H H3 4 0.4121 0.7389 0.4419 1.0
H H4 4 0.4452 0.1748 0.2774 1.0
H H5 4 0.4605 0.0037 0.1126 1.0
C C6 4 0.1822 0.6975 0.0979 1.0
C C7 4 0.1832 0.1370 0.7971 1.0
C C8 4 0.1956 0.0209 0.1933 1.0
C C9 4 0.2415 0.5554 0.3641 1.0
C C10 4 0.2595 0.2208 0.2640 1.0
C C11 4 0.3736 0.6079 0.3973 1.0
C C12 4 0.3938 0.2282 0.7987 1.0
C C13 4 0.4502 0.0333 0.8647 1.0
S S14 4 0.2253 0.0320 0.5415 1.0
N N15 4 0.0654 0.7277 0.5917 1.0
N N16 4 0.0720 0.5232 0.6510 1.0
O O17 4 0.2694 0.6440 0.6650 1.0
]
|
[0.229,0.449,0.313,0.429,0.504,0.46,0.273,0.171,0.668,0.254,0.693,0.447,0.47,0.447,0.221,0.687,0.313,0.97,0.707,0.933,1.0,0.466,0.457,0.415,0.284,0.258,0.247,0.226,0.212,0.207,0.203,0.171,0.163,0.155,0.152,0.14,0.134,0.131,0.124,0.12]
|
COD
|
2218559
|
B2MoO9Pr2
|
data_[Pr4B4Mo2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2806]
_cell_length_b [7.0278]
_cell_length_c [10.5824]
_cell_angle_alpha [74.5570]
_cell_angle_beta [76.3070]
_cell_angle_gamma [73.0650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr2B2MoO9]
_chemical_formula_sum '[Pr4 B4 Mo2 O18]'
_cell_volume [356.6943]
_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
[
Pr Pr0 2 0.1541 0.2057 0.0467 1.0
Pr Pr1 2 0.3702 0.0769 0.6854 1.0
B B2 2 0.2634 0.7520 0.1570 1.0
B B3 2 0.4573 0.5882 0.8627 1.0
Mo Mo4 2 0.0351 0.7078 0.5804 1.0
O O5 2 0.0094 0.8664 0.1355 1.0
O O6 2 0.0805 0.8248 0.7009 1.0
O O7 2 0.1449 0.4427 0.6222 1.0
O O8 2 0.2335 0.7903 0.4294 1.0
O O9 2 0.2350 0.5242 0.9268 1.0
O O10 2 0.3079 0.1829 0.4446 1.0
O O11 2 0.3130 0.5435 0.1886 1.0
O O12 2 0.4563 0.8575 0.1392 1.0
O O13 2 0.4775 0.7816 0.8535 1.0
]
|
[0.31,0.293,0.303,0.491,0.49,0.318,0.519,0.361,0.525,0.324,0.58,0.575,0.378,0.608,0.505,0.598,0.64,0.623,0.546,0.484,1.0,0.652,0.629,0.614,0.61,0.599,0.591,0.564,0.517,0.488,0.478,0.477,0.468,0.467,0.44,0.425,0.41,0.4,0.4,0.399]
|
COD
|
1560900
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0640]
_cell_length_b [8.7705]
_cell_length_c [8.9925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1030.3410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2771 0.1900 1.0
P P1 8 0.1649 0.2366 0.5491 1.0
P P2 4 0.0000 0.3149 0.7549 1.0
P P3 4 0.1724 0.0000 0.0000 1.0
P P4 4 0.2022 0.5000 0.0000 1.0
O O5 8 0.0946 0.2150 0.6882 1.0
O O6 8 0.1124 0.2274 0.4046 1.0
O O7 8 0.1174 0.0813 0.1192 1.0
O O8 8 0.1488 0.4134 0.1167 1.0
O O9 8 0.2192 0.3897 0.5860 1.0
O O10 8 0.2475 0.1129 0.5825 1.0
O O11 4 0.0000 0.2908 0.9178 1.0
O O12 4 0.0000 0.4683 0.6888 1.0
]
|
[0.316,0.707,0.672,0.474,0.992,0.865,0.579,0.71,0.74,0.669,0.343,0.884,0.267,0.567,0.613,0.652,0.218,0.337,0.483,0.503,1.0,0.725,0.719,0.689,0.511,0.5,0.489,0.484,0.443,0.42,0.414,0.397,0.38,0.341,0.333,0.332,0.329,0.327,0.319,0.316]
|
COD
|
2218690
|
C4H6Cl2CuN2O2
|
data_[Cu2H12C8N4Cl4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.6104]
_cell_length_b [3.7942]
_cell_length_c [11.9962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CuH6C4N2(ClO)2]
_chemical_formula_sum '[Cu2 H12 C8 N4 Cl4 O4]'
_cell_volume [372.3860]
_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 0.2114 0.1734 0.8363 1.0
H H1 2 0.2030 0.2000 0.5110 1.0
H H2 2 0.3560 0.2390 0.5390 1.0
H H3 2 0.4243 0.0799 0.2394 1.0
H H4 2 0.6970 0.1628 0.3120 1.0
H H5 2 0.7996 0.3200 0.1298 1.0
H H6 2 0.8905 0.0450 0.0177 1.0
C C7 2 0.5026 0.0019 0.8222 1.0
C C8 2 0.5646 0.2951 0.0126 1.0
C C9 2 0.6663 0.0484 0.3644 1.0
C C10 2 0.7794 0.0750 0.9845 1.0
N N11 2 0.4517 0.1582 0.8924 1.0
N N12 2 0.7271 0.2409 0.0539 1.0
Cl Cl13 2 0.1526 0.4680 0.1681 1.0
Cl Cl14 2 0.9650 0.2487 0.8114 1.0
O O15 2 0.2663 0.1468 0.4838 1.0
O O16 2 0.5294 0.4563 0.0852 1.0
]
|
[0.363,0.324,0.278,0.278,0.564,0.564,0.165,0.12,0.19,0.249,0.598,0.9,0.9,0.39,0.39,0.277,0.341,0.372,0.335,0.841,1.0,0.994,0.809,0.796,0.78,0.772,0.754,0.74,0.698,0.698,0.665,0.567,0.564,0.557,0.556,0.528,0.504,0.461,0.457,0.451]
|
COD
|
2231154
|
C12H12Br2CdN2O2
|
data_[Cd1H12C12Br2N2O2]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0595]
_cell_length_b [8.1114]
_cell_length_c [10.1132]
_cell_angle_alpha [84.5030]
_cell_angle_beta [81.9630]
_cell_angle_gamma [84.8980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH12C12Br2(NO)2]
_chemical_formula_sum '[Cd1 H12 C12 Br2 N2 O2]'
_cell_volume [327.2572]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.5000 0.0000 0.0000 1.0
H H1 2 0.1479 0.2714 0.4733 1.0
H H2 2 0.1611 0.3851 0.8564 1.0
H H3 2 0.3300 0.4249 0.2468 1.0
H H4 2 0.3417 0.5627 0.6885 1.0
H H5 2 0.3917 0.0853 0.3219 1.0
H H6 2 0.4851 0.4007 0.9227 1.0
C C7 2 0.0891 0.1623 0.4839 1.0
C C8 2 0.1447 0.8882 0.4087 1.0
C C9 2 0.2347 0.0511 0.3930 1.0
C C10 2 0.3062 0.7646 0.3178 1.0
C C11 2 0.4030 0.3779 0.8412 1.0
C C12 2 0.4731 0.5009 0.2748 1.0
Br Br13 2 0.0816 0.8202 0.8965 1.0
N N14 2 0.4635 0.7879 0.1994 1.0
O O15 2 0.2887 0.6059 0.3718 1.0
]
|
[0.241,0.405,0.363,0.414,0.361,0.499,0.38,0.308,0.46,0.432,0.432,0.363,0.509,0.566,0.446,0.639,0.546,0.634,0.503,0.306,1.0,0.87,0.76,0.717,0.649,0.649,0.639,0.638,0.602,0.563,0.559,0.532,0.528,0.513,0.505,0.5,0.499,0.498,0.489,0.484]
|
COD
|
2012182
|
C2CdO4
|
data_[Cd2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [5.8260]
_cell_length_b [5.2520]
_cell_length_c [6.3613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd(CO2)2]
_chemical_formula_sum '[Cd2 C4 O8]'
_cell_volume [163.1976]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
C C1 4 0.4549 0.1218 0.5381 1.0
O O2 4 0.2110 0.1954 0.3896 1.0
O O3 4 0.3732 0.7305 0.7625 1.0
]
|
[0.264,0.605,0.524,0.613,0.644,0.908,0.523,0.681,0.766,0.523,0.373,0.497,0.379,0.524,0.541,0.781,0.897,0.497,0.54,0.311,1.0,0.719,0.578,0.575,0.563,0.511,0.508,0.494,0.49,0.49,0.454,0.447,0.418,0.405,0.404,0.387,0.381,0.36,0.348,0.343]
|
COD
|
2022877
|
CsI4
|
data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9340]
_cell_length_b [8.7538]
_cell_length_c [10.8339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [850.2220]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2218 0.1227 0.3067 1.0
I I1 4 0.0515 0.6456 0.9970 1.0
I I2 4 0.1736 0.5076 0.4521 1.0
I I3 4 0.3842 0.7110 0.3940 1.0
I I4 4 0.4387 0.0945 0.6845 1.0
]
|
[0.292,0.466,0.405,0.385,0.577,0.434,0.751,0.622,0.388,0.78,0.958,0.691,0.657,0.367,0.734,0.599,0.623,0.795,0.424,0.764,1.0,0.661,0.637,0.595,0.489,0.44,0.424,0.379,0.374,0.37,0.352,0.34,0.337,0.319,0.316,0.292,0.288,0.279,0.273,0.265]
|
COD
|
2204855
|
C32H20Ge
|
data_[Ge2H40C64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.5320]
_cell_length_b [13.5320]
_cell_length_c [6.7460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ge(H5C8)4]
_chemical_formula_sum '[Ge2 H40 C64]'
_cell_volume [1235.2940]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.0000 0.5000 0.2500 1.0
H H1 8 0.0336 0.8526 0.2475 1.0
H H2 8 0.0862 0.8204 0.5641 1.0
H H3 8 0.0947 0.1422 0.9949 1.0
H H4 8 0.1125 0.3611 0.5966 1.0
H H5 8 0.1660 0.2502 0.3622 1.0
C C6 8 0.0449 0.3966 0.0856 1.0
C C7 8 0.0697 0.3351 0.9689 1.0
C C8 8 0.1000 0.2647 0.8221 1.0
C C9 8 0.1001 0.8599 0.2785 1.0
C C10 8 0.1091 0.1650 0.8681 1.0
C C11 8 0.1200 0.2949 0.6306 1.0
C C12 8 0.1311 0.8399 0.4674 1.0
C C13 8 0.1511 0.2281 0.4893 1.0
]
|
[0.219,0.418,0.623,0.328,0.476,0.776,0.476,0.74,0.522,0.499,0.624,0.329,0.292,0.773,0.397,0.469,0.644,0.163,0.522,0.648,1.0,0.987,0.747,0.614,0.604,0.276,0.265,0.256,0.219,0.207,0.207,0.199,0.189,0.186,0.179,0.168,0.168,0.161,0.159,0.149]
|
COD
|
2227297
|
C14H12CdO8S
|
data_[Cd2H24C28S2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.2930]
_cell_length_b [5.2742]
_cell_length_c [12.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CdH12C14SO8]
_chemical_formula_sum '[Cd2 H24 C28 S2 O16]'
_cell_volume [765.0551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0645 0.7500 1.0
H H1 4 0.0490 0.2211 0.1006 1.0
H H2 4 0.0724 0.3725 0.2034 1.0
H H3 4 0.1588 0.3467 0.6121 1.0
H H4 4 0.2937 0.0647 0.7377 1.0
H H5 4 0.3327 0.4582 0.4172 1.0
H H6 4 0.4693 0.1820 0.5449 1.0
C C7 4 0.1491 0.3776 0.9243 1.0
C C8 4 0.2214 0.3143 0.5990 1.0
C C9 4 0.2335 0.4362 0.5047 1.0
C C10 4 0.3016 0.1452 0.6738 1.0
C C11 4 0.3258 0.3820 0.4825 1.0
C C12 4 0.3945 0.0965 0.6526 1.0
C C13 4 0.4067 0.2149 0.5579 1.0
S S14 2 0.5000 0.1122 0.2500 1.0
O O15 4 0.0756 0.2236 0.1783 1.0
O O16 4 0.0866 0.2592 0.9593 1.0
O O17 4 0.1414 0.3426 0.8173 1.0
O O18 4 0.4566 0.2484 0.3221 1.0
]
|
[0.414,0.22,0.389,0.628,0.882,0.949,0.416,0.406,0.613,0.333,0.817,0.165,0.546,0.645,0.414,0.834,0.51,0.989,0.377,0.817,1.0,0.477,0.406,0.397,0.378,0.371,0.308,0.303,0.259,0.239,0.238,0.238,0.237,0.235,0.23,0.229,0.229,0.196,0.193,0.188]
|
COD
|
2229790
|
C6H18Mn2O16
|
data_[Mn2H18C6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2901]
_cell_length_b [8.0212]
_cell_length_c [8.0769]
_cell_angle_alpha [108.5220]
_cell_angle_beta [95.0680]
_cell_angle_gamma [97.0860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH9C3O8]
_chemical_formula_sum '[Mn2 H18 C6 O16]'
_cell_volume [379.9155]
_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 2 0.3076 0.2581 0.7032 1.0
H H1 2 0.0500 0.9470 0.1470 1.0
H H2 2 0.0920 0.8250 0.4900 1.0
H H3 2 0.1080 0.7220 0.3370 1.0
H H4 2 0.2920 0.1770 0.3730 1.0
H H5 2 0.3150 0.5790 0.1100 1.0
H H6 2 0.3310 0.7400 0.1170 1.0
H H7 2 0.3320 0.5910 0.7190 1.0
H H8 2 0.4750 0.1110 0.4000 1.0
H H9 2 0.4810 0.4190 0.3090 1.0
C C10 2 0.0577 0.0477 0.9454 1.0
C C11 2 0.1621 0.2406 0.0530 1.0
C C12 2 0.2319 0.9488 0.8542 1.0
O O13 2 0.0280 0.7618 0.4000 1.0
O O14 2 0.1900 0.2893 0.2158 1.0
O O15 2 0.2172 0.3416 0.9651 1.0
O O16 2 0.2933 0.9927 0.7254 1.0
O O17 2 0.3028 0.8344 0.9062 1.0
O O18 2 0.3445 0.6882 0.1724 1.0
O O19 2 0.3632 0.1354 0.4350 1.0
O O20 2 0.3825 0.5167 0.6758 1.0
]
|
[0.46,0.375,0.321,0.352,0.219,0.497,0.535,0.189,0.398,0.363,0.341,0.488,0.514,0.263,0.581,0.863,0.392,0.444,0.586,0.548,1.0,0.915,0.877,0.815,0.787,0.778,0.746,0.743,0.71,0.706,0.646,0.585,0.573,0.571,0.554,0.531,0.53,0.527,0.522,0.521]
|
COD
|
1529484
|
F6InKRb2
|
data_[K2Rb4In2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3958]
_cell_length_b [6.4164]
_cell_length_c [11.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KRb2InF6]
_chemical_formula_sum '[K2 Rb4 In2 F12]'
_cell_volume [371.9555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2535 0.0259 0.7535 1.0
K K1 2 0.5000 0.0000 0.5000 1.0
In In2 2 0.0000 0.0000 0.0000 1.0
F F3 4 0.1460 0.2310 0.4630 1.0
F F4 4 0.2250 0.6810 0.4660 1.0
F F5 4 0.2880 0.0130 0.2270 1.0
]
|
[0.442,0.442,0.309,0.31,0.309,0.309,0.547,0.548,0.547,0.638,0.638,0.639,0.547,0.64,0.546,0.548,0.546,0.722,0.722,0.723,1.0,0.977,0.839,0.831,0.808,0.806,0.745,0.7,0.679,0.657,0.652,0.65,0.638,0.626,0.623,0.604,0.567,0.529,0.511,0.51]
|
COD
|
2211451
|
C4H10BCl3O
|
data_[B8H80C32Cl24O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.4235]
_cell_length_b [11.8071]
_cell_length_c [12.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BH10C4Cl3O]
_chemical_formula_sum '[B8 H80 C32 Cl24 O8]'
_cell_volume [1706.2388]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.2453 0.4623 0.0970 1.0
H H1 8 0.0250 0.1600 0.3520 1.0
H H2 8 0.0360 0.2970 0.8396 1.0
H H3 8 0.0600 0.2012 0.4660 1.0
H H4 8 0.0700 0.4018 0.9894 1.0
H H5 8 0.1174 0.4720 0.8952 1.0
H H6 8 0.1183 0.0128 0.4421 1.0
H H7 8 0.1310 0.2330 0.9057 1.0
H H8 8 0.1340 0.2360 0.3670 1.0
H H9 8 0.1640 0.3030 0.8050 1.0
H H10 8 0.1984 0.0448 0.3504 1.0
C C11 8 0.0896 0.1766 0.3979 1.0
C C12 8 0.1129 0.3010 0.8642 1.0
C C13 8 0.1224 0.4038 0.9333 1.0
C C14 8 0.1625 0.0714 0.4124 1.0
Cl Cl15 8 0.1102 0.0692 0.6519 1.0
Cl Cl16 8 0.1313 0.4014 0.1807 1.0
Cl Cl17 8 0.2239 0.3848 0.5790 1.0
O O18 8 0.2386 0.4053 0.9875 1.0
]
|
[0.336,0.313,0.41,0.288,0.512,0.43,0.172,0.725,0.525,0.348,0.167,0.391,0.319,0.345,0.383,0.546,0.178,0.707,0.396,0.474,1.0,0.946,0.946,0.858,0.769,0.734,0.612,0.581,0.537,0.531,0.529,0.511,0.504,0.493,0.462,0.441,0.411,0.408,0.36,0.309]
|
COD
|
2207479
|
C2H6O6S2Zn
|
data_[Zn4H24C8S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.3320]
_cell_length_b [10.7970]
_cell_length_c [8.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [ZnH6C2(SO3)2]
_chemical_formula_sum '[Zn4 H24 C8 S8 O24]'
_cell_volume [719.2923]
_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 0.0015 0.1444 0.5575 1.0
H H1 4 0.0727 0.1662 0.1562 1.0
H H2 4 0.0821 0.4521 0.3999 1.0
H H3 4 0.0827 0.4592 0.2246 1.0
H H4 4 0.2213 0.2316 0.3147 1.0
H H5 4 0.3360 0.4820 0.3290 1.0
H H6 4 0.3870 0.2930 0.7440 1.0
C C7 4 0.1220 0.1736 0.2768 1.0
C C8 4 0.1364 0.4930 0.3371 1.0
S S9 4 0.0926 0.3405 0.8285 1.0
S S10 4 0.2006 0.0240 0.3735 1.0
O O11 4 0.0352 0.0570 0.7720 1.0
O O12 4 0.1286 0.3027 0.6808 1.0
O O13 4 0.2039 0.0495 0.5419 1.0
O O14 4 0.2496 0.2991 0.9910 1.0
O O15 4 0.3197 0.4704 0.4125 1.0
O O16 4 0.4883 0.2822 0.8204 1.0
]
|
[0.323,0.327,0.489,0.388,0.871,0.504,0.615,0.852,0.585,0.619,0.22,0.878,0.957,0.882,0.442,0.618,0.646,0.734,0.836,0.82,1.0,0.965,0.842,0.821,0.658,0.644,0.625,0.612,0.598,0.592,0.564,0.522,0.503,0.479,0.461,0.45,0.446,0.409,0.408,0.405]
|
COD
|
1560983
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0280]
_cell_length_b [8.7780]
_cell_length_c [9.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1030.2673]
_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 0.2768 0.1897 1.0
P P1 8 0.1640 0.2358 0.5503 1.0
P P2 4 0.0000 0.3137 0.7538 1.0
P P3 4 0.1751 0.0000 0.0000 1.0
P P4 4 0.2042 0.5000 0.0000 1.0
O O5 8 0.0922 0.2190 0.6851 1.0
O O6 8 0.1119 0.2210 0.4082 1.0
O O7 8 0.1208 0.0821 0.1164 1.0
O O8 8 0.1512 0.4088 0.1140 1.0
O O9 8 0.2179 0.3920 0.5861 1.0
O O10 8 0.2466 0.1150 0.5841 1.0
O O11 4 0.0000 0.2895 0.9114 1.0
O O12 4 0.0000 0.4653 0.6879 1.0
]
|
[0.267,0.34,0.474,0.648,0.696,0.9,0.627,0.258,0.315,0.258,0.41,0.377,0.671,0.41,0.673,0.665,0.659,0.961,0.442,0.442,1.0,0.552,0.318,0.308,0.297,0.282,0.266,0.251,0.251,0.243,0.239,0.238,0.237,0.235,0.216,0.21,0.207,0.205,0.194,0.188]
|
COD
|
2014741
|
C6H12N2O8
|
data_[H12C6N2O8]
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 [6.1494]
_cell_length_b [6.1984]
_cell_length_c [7.3642]
_cell_angle_alpha [83.4860]
_cell_angle_beta [82.5800]
_cell_angle_gamma [65.0670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C3NO4]
_chemical_formula_sum '[H12 C6 N2 O8]'
_cell_volume [251.8611]
_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 0.1108 0.1366 0.4410 1.0
H H1 2 0.2309 0.3054 0.8347 1.0
H H2 2 0.3164 0.3801 0.4140 1.0
H H3 2 0.3171 0.4877 0.7568 1.0
H H4 2 0.4000 0.2170 0.2431 1.0
H H5 2 0.4005 0.8347 0.0928 1.0
C C6 2 0.1013 0.9015 0.0522 1.0
C C7 2 0.3446 0.8864 0.5739 1.0
C C8 2 0.3993 0.2135 0.3779 1.0
N N9 2 0.2624 0.0815 0.4641 1.0
O O10 2 0.0795 0.7280 0.1302 1.0
O O11 2 0.2159 0.7807 0.6409 1.0
O O12 2 0.2894 0.9486 0.0418 1.0
O O13 2 0.3536 0.3328 0.7957 1.0
]
|
[0.464,0.433,0.51,0.436,0.486,0.398,0.358,0.389,0.213,0.337,0.403,0.541,0.429,0.396,0.457,0.768,0.387,0.894,0.862,0.339,1.0,0.722,0.701,0.641,0.632,0.583,0.528,0.472,0.47,0.447,0.407,0.394,0.388,0.385,0.357,0.338,0.333,0.321,0.31,0.303]
|
COD
|
2300490
|
H4Na2O6W
|
data_[Na16H32W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4420]
_cell_length_b [10.5690]
_cell_length_c [13.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2H4WO6]
_chemical_formula_sum '[Na16 H32 W8 O48]'
_cell_volume [1232.7118]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1556 0.0046 0.0857 1.0
Na Na1 8 0.2408 0.0489 0.8523 1.0
H H2 8 0.0610 0.6560 0.3270 1.0
H H3 8 0.0630 0.6030 0.2419 1.0
H H4 8 0.1410 0.1440 0.6785 1.0
H H5 8 0.2320 0.7060 0.6780 1.0
W W6 8 0.0135 0.1984 0.4772 1.0
O O7 8 0.0375 0.5921 0.3002 1.0
O O8 8 0.0525 0.6771 0.9007 1.0
O O9 8 0.0571 0.1386 0.9583 1.0
O O10 8 0.1314 0.6489 0.1098 1.0
O O11 8 0.1876 0.1074 0.4624 1.0
O O12 8 0.2278 0.1405 0.7010 1.0
]
|
[0.142,0.274,0.607,0.3,0.234,0.313,0.476,0.496,0.372,0.333,0.235,0.61,0.788,0.772,0.343,0.54,0.97,0.563,0.645,0.755,1.0,0.918,0.875,0.857,0.839,0.837,0.806,0.714,0.691,0.642,0.611,0.581,0.579,0.498,0.497,0.484,0.464,0.459,0.456,0.455]
|
COD
|
2216048
|
C4H4AgClN2O4
|
data_[Ag4H16C16N8Cl4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4838]
_cell_length_b [7.1954]
_cell_length_c [14.3623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AgH4C4N2ClO4]
_chemical_formula_sum '[Ag4 H16 C16 N8 Cl4 O16]'
_cell_volume [773.3946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.4423 0.7500 1.0
H H1 16 0.2071 0.3217 0.5697 0.5
H H2 16 0.2133 0.3649 0.0875 0.5
C C3 16 0.1208 0.3970 0.5424 0.5
C C4 16 0.1234 0.4210 0.0528 0.5
N N5 8 0.0000 0.4771 0.5962 1.0
Cl Cl6 4 0.0000 0.0621 0.2500 1.0
O O7 8 0.0000 0.0517 0.6699 1.0
O O8 8 0.1546 0.1779 0.2500 1.0
]
|
[0.384,0.384,0.417,0.137,0.275,0.563,0.409,0.39,0.524,0.721,0.505,0.577,0.275,0.825,0.582,0.565,0.478,0.636,0.81,0.699,1.0,0.725,0.654,0.65,0.645,0.54,0.528,0.344,0.318,0.283,0.27,0.26,0.252,0.252,0.246,0.22,0.216,0.212,0.208,0.185]
|
COD
|
2240876
|
C6H3ClN2
|
data_[H12C24N8Cl4]
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 [3.8130]
_cell_length_b [14.0470]
_cell_length_c [11.5427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C6N2Cl]
_chemical_formula_sum '[H12 C24 N8 Cl4]'
_cell_volume [603.9549]
_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 0.0123 0.2283 0.8953 1.0
H H1 4 0.1526 0.1235 0.5768 1.0
H H2 4 0.2450 0.0851 0.9832 1.0
C C3 4 0.0577 0.1905 0.7265 1.0
C C4 4 0.0855 0.1793 0.8489 1.0
C C5 4 0.1681 0.1173 0.6597 1.0
C C6 4 0.2256 0.0930 0.9004 1.0
C C7 4 0.3024 0.0346 0.7213 1.0
C C8 4 0.4181 0.5441 0.1539 1.0
N N9 4 0.3343 0.0205 0.8398 1.0
N N10 4 0.4960 0.1041 0.4027 1.0
Cl Cl11 4 0.1195 0.7051 0.3438 1.0
]
|
[0.301,0.306,0.282,0.27,0.14,0.299,0.495,0.34,0.357,0.614,0.576,0.444,0.285,0.295,0.586,0.45,0.508,0.657,0.294,0.341,1.0,0.937,0.74,0.694,0.656,0.49,0.487,0.405,0.399,0.374,0.339,0.314,0.297,0.263,0.261,0.245,0.243,0.234,0.217,0.216]
|
COD
|
2211928
|
C6H4ClNO2
|
data_[H8C12N2Cl2O4]
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 [P-1]
_cell_length_a [3.7410]
_cell_length_b [5.7610]
_cell_length_c [14.7370]
_cell_angle_alpha [90.1300]
_cell_angle_beta [90.7500]
_cell_angle_gamma [103.1700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C6NClO2]
_chemical_formula_sum '[H8 C12 N2 Cl2 O4]'
_cell_volume [309.2257]
_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 0.0836 0.2735 0.3930 1.0
H H1 2 0.1053 0.0460 0.2610 1.0
H H2 2 0.2573 0.3676 0.8529 1.0
H H3 2 0.2982 0.7968 0.9966 1.0
C C4 2 0.2148 0.3420 0.3412 1.0
C C5 2 0.2294 0.2093 0.2640 1.0
C C6 2 0.3942 0.4414 0.8027 1.0
C C7 2 0.4005 0.5811 0.3401 1.0
C C8 2 0.4296 0.3186 0.1901 1.0
C C9 2 0.4533 0.1793 0.1067 1.0
N N10 2 0.4083 0.3095 0.7285 1.0
Cl Cl11 2 0.3834 0.7572 0.4352 1.0
O O12 2 0.2720 0.9751 0.0956 1.0
O O13 2 0.3129 0.7055 0.9529 1.0
]
|
[0.482,0.494,0.563,0.354,0.323,0.874,0.765,0.603,0.625,0.419,0.593,0.915,0.381,0.385,0.915,0.779,0.992,0.567,0.337,0.709,1.0,0.803,0.801,0.766,0.71,0.627,0.596,0.558,0.552,0.549,0.53,0.519,0.515,0.504,0.503,0.473,0.469,0.446,0.438,0.398]
|
COD
|
2215902
|
C16H8F4I2N2
|
data_[H16C32I4N4F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [18.0690]
_cell_length_b [8.2939]
_cell_length_c [5.6759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [H4C8INF2]
_chemical_formula_sum '[H16 C32 I4 N4 F8]'
_cell_volume [850.6044]
_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 0.0540 0.2510 0.8480 1.0
H H1 4 0.0630 0.4980 0.2740 1.0
H H2 4 0.1810 0.2320 0.8300 1.0
H H3 4 0.1900 0.4600 0.2750 1.0
C C4 4 0.0410 0.3727 0.5671 1.0
C C5 4 0.0654 0.9301 0.4802 1.0
C C6 4 0.0675 0.8396 0.6831 1.0
C C7 4 0.0815 0.4426 0.3889 1.0
C C8 4 0.0820 0.2952 0.7403 1.0
C C9 4 0.1578 0.2874 0.7222 1.0
C C10 4 0.1586 0.4285 0.3845 1.0
C C11 2 0.0000 0.7961 0.7766 1.0
C C12 2 0.0000 0.9754 0.3804 1.0
I I13 4 0.1669 0.7701 0.8425 1.0
N N14 4 0.1965 0.3500 0.5460 1.0
F F15 4 0.1288 0.9788 0.3760 1.0
F F16 2 0.0000 0.0625 0.1774 1.0
F F17 2 0.0000 0.7066 0.9760 1.0
]
|
[0.13,0.13,0.109,0.109,0.301,0.301,0.238,0.537,0.594,0.537,0.594,0.549,0.561,0.561,0.364,0.657,0.364,0.731,0.485,0.741,1.0,0.985,0.768,0.75,0.734,0.731,0.644,0.635,0.622,0.622,0.62,0.426,0.405,0.403,0.289,0.287,0.287,0.283,0.277,0.268]
|
COD
|
1529218
|
C8H6BaN4O6S2
|
data_[Ba4H24C32S8N16O24]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8730]
_cell_length_b [16.6640]
_cell_length_c [11.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH6C8S2(N2O3)2]
_chemical_formula_sum '[Ba4 H24 C32 S8 N16 O24]'
_cell_volume [1357.2389]
_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 0.1143 0.7500 0.0873 1.0
H H1 8 0.1701 0.6727 0.8194 1.0
H H2 8 0.2367 0.5434 0.1616 1.0
H H3 8 0.2398 0.5395 0.4799 1.0
C C4 8 0.1765 0.6122 0.8140 1.0
C C5 8 0.2049 0.5721 0.7152 1.0
C C6 8 0.2169 0.5723 0.9136 1.0
C C7 8 0.2261 0.5599 0.3175 1.0
S S8 8 0.1973 0.6566 0.3252 1.0
N N9 8 0.2475 0.0140 0.7268 1.0
N N10 8 0.2489 0.5152 0.4154 1.0
O O11 8 0.1913 0.5973 0.0148 1.0
O O12 8 0.2030 0.5977 0.6186 1.0
O O13 4 0.0531 0.2500 0.4516 1.0
O O14 4 0.1174 0.2500 0.0983 1.0
]
|
[0.547,0.497,0.3,0.38,0.325,0.483,0.288,0.624,0.29,0.792,0.624,0.339,0.463,0.641,0.334,0.385,0.372,0.25,0.308,0.536,1.0,0.891,0.849,0.829,0.814,0.805,0.74,0.608,0.587,0.526,0.519,0.509,0.502,0.501,0.471,0.451,0.443,0.441,0.427,0.426]
|
COD
|
2220694
|
C6H6O3
|
data_[H12C12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4467]
_cell_length_b [7.3301]
_cell_length_c [7.6945]
_cell_angle_alpha [105.3540]
_cell_angle_beta [98.4160]
_cell_angle_gamma [100.0080]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2C2O]
_chemical_formula_sum '[H12 C12 O6]'
_cell_volume [285.6809]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1351 0.2940 0.9441 1.0
H H1 2 0.2163 0.8722 0.9488 1.0
H H2 2 0.2608 0.3753 0.6328 1.0
H H3 2 0.2806 0.4882 0.0943 1.0
H H4 2 0.2990 0.8890 0.3720 1.0
H H5 2 0.3978 0.3042 0.0652 1.0
C C6 2 0.0705 0.7829 0.5039 1.0
C C7 2 0.1096 0.2896 0.2016 1.0
C C8 2 0.1223 0.8230 0.8289 1.0
C C9 2 0.1595 0.3242 0.5153 1.0
C C10 2 0.2315 0.8708 0.6847 1.0
C C11 2 0.2424 0.3492 0.0642 1.0
O O12 2 0.1534 0.8084 0.3524 1.0
O O13 2 0.2557 0.3634 0.3728 1.0
O O14 2 0.4440 0.9785 0.7072 1.0
]
|
[0.307,0.345,0.341,0.491,0.247,0.633,0.316,0.135,0.225,0.287,0.537,0.187,0.565,0.596,0.533,0.388,0.437,0.58,0.505,0.86,1.0,0.16,0.141,0.136,0.131,0.124,0.122,0.119,0.114,0.098,0.08,0.077,0.075,0.065,0.064,0.059,0.059,0.054,0.052,0.051]
|
COD
|
1560935
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7540]
_cell_length_b [8.9860]
_cell_length_c [13.0220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1024.2897]
_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 0.2773 0.6907 0.4985 1.0
P P1 4 0.0080 0.5026 0.6745 1.0
P P2 4 0.2240 0.0521 0.6632 1.0
P P3 4 0.2468 0.0477 0.3352 1.0
P P4 4 0.3136 0.2462 0.0001 1.0
P P5 4 0.4903 0.0070 0.7950 1.0
O O6 4 0.0773 0.6234 0.6141 1.0
O O7 4 0.0833 0.6156 0.3749 1.0
O O8 4 0.0869 0.0817 0.7349 1.0
O O9 4 0.1371 0.0800 0.2408 1.0
O O10 4 0.2036 0.1849 0.5876 1.0
O O11 4 0.2192 0.5904 0.8895 1.0
O O12 4 0.2233 0.1929 0.3988 1.0
O O13 4 0.2301 0.5942 0.1169 1.0
O O14 4 0.2905 0.0833 0.0017 1.0
O O15 4 0.3683 0.1007 0.7273 1.0
O O16 4 0.4108 0.0683 0.2944 1.0
O O17 4 0.4129 0.6152 0.3479 1.0
O O18 4 0.4171 0.6193 0.6513 1.0
O O19 4 0.4668 0.1852 0.5071 1.0
]
|
[0.267,0.274,0.462,0.339,0.342,0.271,0.567,0.903,0.519,0.564,0.628,0.225,0.467,0.662,0.473,0.648,0.882,0.697,0.902,0.468,1.0,0.672,0.666,0.619,0.483,0.474,0.47,0.442,0.434,0.414,0.399,0.391,0.369,0.359,0.325,0.313,0.306,0.301,0.293,0.281]
|
COD
|
2212349
|
C6H20N2O8P2
|
data_[P4H40C12N4O16]
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 [P2_1/c]
_cell_length_a [6.2980]
_cell_length_b [8.6060]
_cell_length_c [11.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH10C3NO4]
_chemical_formula_sum '[P4 H40 C12 N4 O16]'
_cell_volume [627.2329]
_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 0.0997 0.5710 0.8467 1.0
H H1 4 0.0280 0.1450 0.2520 1.0
H H2 4 0.1690 0.0440 0.5910 1.0
H H3 4 0.1990 0.1660 0.9364 1.0
H H4 4 0.1990 0.5230 0.5780 1.0
H H5 4 0.2230 0.6070 0.4680 1.0
H H6 4 0.3650 0.7470 0.1950 1.0
H H7 4 0.3810 0.1870 0.0360 1.0
H H8 4 0.3950 0.6820 0.0860 1.0
H H9 4 0.4210 0.2010 0.3150 1.0
H H10 4 0.4330 0.0390 0.8387 1.0
C C11 4 0.2907 0.5360 0.5304 1.0
C C12 4 0.3315 0.1218 0.9798 1.0
C C13 4 0.4974 0.1048 0.9035 1.0
N N14 4 0.4588 0.7394 0.1432 1.0
O O15 4 0.1307 0.0751 0.2717 1.0
O O16 4 0.1478 0.0776 0.6486 1.0
O O17 4 0.1535 0.7128 0.7829 1.0
O O18 4 0.2360 0.5499 0.9657 1.0
]
|
[0.208,0.332,0.407,0.525,0.489,0.542,0.538,0.722,0.731,0.555,0.632,0.346,0.814,0.493,0.556,0.388,0.245,0.238,0.336,0.648,1.0,0.935,0.847,0.779,0.636,0.571,0.569,0.555,0.475,0.459,0.452,0.444,0.433,0.416,0.402,0.388,0.387,0.374,0.362,0.314]
|
COD
|
2243261
|
C8H7NO5
|
data_[H28C32N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8249]
_cell_length_b [14.3395]
_cell_length_c [8.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO5]
_chemical_formula_sum '[H28 C32 N4 O20]'
_cell_volume [835.1979]
_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 0.0510 0.2425 0.7479 1.0
H H1 4 0.1458 0.1867 0.1541 1.0
H H2 4 0.2066 0.1173 0.8891 1.0
H H3 4 0.2589 0.0118 0.3682 1.0
H H4 4 0.2734 0.6069 0.5641 1.0
H H5 4 0.2878 0.2403 0.2978 1.0
H H6 4 0.2994 0.6524 0.3052 1.0
C C7 4 0.1668 0.2446 0.2105 1.0
C C8 4 0.2217 0.0952 0.6706 1.0
C C9 4 0.2243 0.0713 0.8204 1.0
C C10 4 0.2484 0.0254 0.5640 1.0
C C11 4 0.2535 0.5219 0.3712 1.0
C C12 4 0.2548 0.5449 0.5323 1.0
C C13 4 0.2761 0.5667 0.1186 1.0
C C14 4 0.2797 0.5908 0.2716 1.0
N N15 4 0.3006 0.6417 0.0158 1.0
O O16 4 0.1906 0.1818 0.6086 1.0
O O17 4 0.2330 0.0124 0.1254 1.0
O O18 4 0.2442 0.0559 0.4225 1.0
O O19 4 0.2932 0.6226 0.8790 1.0
O O20 4 0.3265 0.7204 0.0666 1.0
]
|
[0.743,0.413,0.43,0.802,0.606,0.611,0.674,0.603,0.614,0.558,0.701,0.456,0.642,0.481,0.745,0.334,0.701,0.708,0.299,0.664,1.0,0.85,0.842,0.797,0.723,0.709,0.695,0.688,0.682,0.678,0.605,0.557,0.542,0.514,0.509,0.504,0.496,0.49,0.478,0.461]
|
COD
|
2300712
|
C4CoSc3
|
data_[Sc6Co2C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3830]
_cell_length_b [4.3730]
_cell_length_c [11.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3CoC4]
_chemical_formula_sum '[Sc6 Co2 C8]'
_cell_volume [177.3932]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.3119 1.0
Sc Sc1 2 0.0000 0.5000 0.5000 1.0
Co Co2 2 0.0000 0.5000 0.0000 1.0
C C3 8 0.0000 0.1664 0.1249 1.0
]
|
[0.628,0.639,0.489,0.869,0.994,0.673,0.687,0.849,0.331,0.642,0.7,0.336,0.868,0.814,0.795,0.709,0.386,0.408,-100,-100,1.0,0.995,0.912,0.519,0.427,0.154,0.141,0.107,0.09,0.086,0.053,0.051,0.041,0.037,0.028,0.02,0.011,0.001,-100,-100]
|
COD
|
4336635
|
InO4V
|
data_[V4In4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7380]
_cell_length_b [8.4920]
_cell_length_c [6.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VInO4]
_chemical_formula_sum '[V4 In4 O16]'
_cell_volume [320.7217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3617 0.2500 1.0
In In1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.0000 0.2508 0.0427 1.0
O O3 8 0.2432 0.0169 0.7500 1.0
]
|
[0.767,0.42,0.464,0.898,0.524,0.42,0.524,0.346,0.722,0.301,0.448,0.741,0.378,0.786,-100,-100,-100,-100,-100,-100,1.0,0.951,0.751,0.714,0.66,0.247,0.143,0.13,0.12,0.114,0.099,0.077,0.06,0.006,-100,-100,-100,-100,-100,-100]
|
COD
|
2228057
|
CrCsP2S7
|
data_[Cs2Cr2P4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.5867]
_cell_length_b [9.5461]
_cell_length_c [6.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsCrP2S7]
_chemical_formula_sum '[Cs2 Cr2 P4 S14]'
_cell_volume [548.5019]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.8972 0.0000 1.0
Cr Cr1 2 0.0000 0.4884 0.5000 1.0
P P2 4 0.1994 0.1395 0.5753 1.0
S S3 4 0.1381 0.3125 0.7166 1.0
S S4 4 0.1594 0.5165 0.2337 1.0
S S5 4 0.1839 0.6600 0.6648 1.0
S S6 2 0.0000 0.0073 0.5000 1.0
]
|
[0.411,0.752,0.807,0.703,0.418,0.472,0.519,0.6,0.751,0.794,0.445,0.523,0.359,0.516,0.516,0.332,0.911,0.618,0.519,0.483,1.0,0.844,0.611,0.599,0.552,0.549,0.388,0.385,0.377,0.374,0.363,0.357,0.347,0.344,0.342,0.342,0.327,0.318,0.314,0.306]
|
COD
|
4330437
|
C16H6CoN10
|
data_[Co2H12C32N20]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5754]
_cell_length_b [11.4839]
_cell_length_c [11.1083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH6(C8N5)2]
_chemical_formula_sum '[Co2 H12 C32 N20]'
_cell_volume [923.6429]
_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 0.0000 1.0
H H1 4 0.4235 0.1930 0.8000 1.0
H H2 4 0.4310 0.6850 0.5789 1.0
H H3 4 0.4620 0.5877 0.6690 1.0
C C4 4 0.0598 0.7416 0.9222 1.0
C C5 4 0.0888 0.6181 0.8999 1.0
C C6 4 0.0973 0.5262 0.0056 1.0
C C7 4 0.1098 0.5808 0.7786 1.0
C C8 4 0.1819 0.5846 0.1262 1.0
C C9 4 0.2367 0.0601 0.4986 1.0
C C10 4 0.3463 0.0924 0.9235 1.0
C C11 4 0.4832 0.1450 0.8630 1.0
N N12 4 0.0376 0.6642 0.4393 1.0
N N13 4 0.1258 0.5523 0.6859 1.0
N N14 4 0.2464 0.6292 0.2184 1.0
N N15 4 0.2484 0.0616 0.9751 1.0
N N16 4 0.3432 0.1259 0.4933 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
|
2312572
|
C8H14O12Zn
|
data_[Zn1H14C8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2307]
_cell_length_b [7.3259]
_cell_length_c [9.2246]
_cell_angle_alpha [108.7530]
_cell_angle_beta [104.6260]
_cell_angle_gamma [93.2020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH14(C2O3)4]
_chemical_formula_sum '[Zn1 H14 C8 O12]'
_cell_volume [320.2281]
_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
[
Zn Zn0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.0010 0.5620 0.8698 1.0
H H2 2 0.1340 0.5830 0.4135 1.0
H H3 2 0.1770 0.1664 0.8169 1.0
H H4 2 0.1910 0.7619 0.9835 1.0
H H5 2 0.2130 0.1260 0.4630 1.0
H H6 2 0.2720 0.1518 0.9801 1.0
H H7 2 0.2760 0.7561 0.6945 1.0
C C8 2 0.3335 0.6780 0.4680 1.0
C C9 2 0.3342 0.0922 0.2702 1.0
C C10 2 0.4147 0.7735 0.6264 1.0
C C11 2 0.4740 0.6707 0.3447 1.0
O O12 2 0.1583 0.0452 0.3333 1.0
O O13 2 0.1825 0.6340 0.9015 1.0
O O14 2 0.2508 0.2414 0.9228 1.0
O O15 2 0.2996 0.2290 0.6181 1.0
O O16 2 0.3036 0.0250 0.1257 1.0
O O17 2 0.3560 0.5597 0.2052 1.0
]
|
[0.331,0.271,0.441,0.586,0.442,0.355,0.197,0.376,0.473,0.556,0.662,0.419,0.226,0.479,0.44,0.528,0.548,0.594,0.526,0.15,1.0,0.502,0.476,0.435,0.392,0.382,0.378,0.369,0.311,0.285,0.256,0.253,0.222,0.218,0.213,0.211,0.21,0.208,0.207,0.205]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.