x23/data/Oxalic_acid_alpha.cif at main · ddmms/x23 · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
data_image0
_chemical_formula_structural       C8H8O16
_chemical_formula_sum              "C8 H8 O16"
_cell_length_a       6.548
_cell_length_b       7.844
_cell_length_c       6.086
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  C   C1        1.0  0.05739664019547953  0.05511564380418154  0.9147453959907985  1.0000
  C   C2        1.0  0.9426033598045205  0.9448843561958185  0.08525460400920144  1.0000
  C   C3        1.0  0.44260336896762364  0.05511566292707802  0.41474539270456784  1.0000
  C   C4        1.0  0.5573966539401344  0.4448843179500255  0.9147454436411435  1.0000
  C   C5        1.0  0.9426033827122785  0.4448843294237634  0.4147454074926059  1.0000
  C   C6        1.0  0.5573966310323762  0.944884337072922  0.5852546072954321  1.0000
  C   C7        1.0  0.44260334605986557  0.5551156820499745  0.08525455635885638  1.0000
  C   C8        1.0  0.05739661728772144  0.5551156705762367  0.585254592507394  1.0000
  H   H1        1.0  0.09623472968845448  0.2955670334013259  0.8437837479461057  1.0000
  H   H2        1.0  0.9037652703115455  0.7044329665986742  0.15621625205389417  1.0000
  H   H3        1.0  0.4037652382406841  0.29556704487506374  0.34378384488991126  1.0000
  H   H4        1.0  0.5962348029932804  0.20443295385007648  0.8437838251725271  1.0000
  H   H5        1.0  0.9037652412950519  0.20443294110147883  0.343783858034834  1.0000
  H   H6        1.0  0.5962347617593158  0.7044329551249362  0.6562161551100887  1.0000
  H   H7        1.0  0.4037651970067196  0.7955670461499236  0.15621617482747288  1.0000
  H   H8        1.0  0.09623475870494806  0.7955670588985211  0.6562161419651659  1.0000
  O   O1        1.0  0.15712460598656075  0.9928575395206527  0.7645949014130791  1.0000
  O   O2        1.0  0.030544587660354307  0.2180356348801632  0.9550220637528753  1.0000
  O   O3        1.0  0.8428753940134391  0.007142460479347272  0.23540509858692077  1.0000
  O   O4        1.0  0.9694554123396456  0.7819643651198368  0.044977936247124546  1.0000
  O   O5        1.0  0.3428755085522297  0.992857630035696  0.26459485047650344  1.0000
  O   O6        1.0  0.6571246166768479  0.5071424005609383  0.7645949392047321  1.0000
  O   O7        1.0  0.842875491753207  0.507142429882713  0.26459488333881037  1.0000
  O   O8        1.0  0.6571244914477703  0.007142369964303927  0.7354051495234964  1.0000
  O   O9        1.0  0.34287538332315204  0.4928575994390617  0.23540506079526782  1.0000
  O   O10       1.0  0.15712450824679292  0.4928575701172871  0.7354051166611896  1.0000
  O   O11       1.0  0.4694553634697617  0.21803568459969402  0.45502222149194876  1.0000
  O   O12       1.0  0.5305445861331703  0.28196431285058643  0.9550221721984883  1.0000
  O   O13       1.0  0.9694554031765424  0.28196433324834264  0.455022213276372  1.0000
  O   O14       1.0  0.5305446365302382  0.781964315400306  0.5449777785080513  1.0000
  O   O15       1.0  0.46945541386682954  0.7180356871494136  0.04497782780151166  1.0000
  O   O16       1.0  0.030544596823457542  0.7180356667516573  0.544977786723628  1.0000