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CIF without the cell translation block is not accepted #17

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blokhin opened this issue Dec 9, 2023 · 0 comments
Closed

CIF without the cell translation block is not accepted #17

blokhin opened this issue Dec 9, 2023 · 0 comments

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@blokhin
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blokhin commented Dec 9, 2023

data_image0
_chemical_formula_structural       Cu13C2H3SiCH3CH3CH3
_chemical_formula_sum              "Cu13 C5 H12 Si1"
loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_Cartn_x
  _atom_site_Cartn_y
  _atom_site_Cartn_z
  _atom_site_occupancy
  Cu  Cu1       1.0  -2.94433  -0.80816  -13.10687  1.0000
  Cu  Cu2       1.0  -1.44585  -0.86013  -11.15329  1.0000
  Cu  Cu3       1.0  -2.82502  1.18948  -11.51586  1.0000
  Cu  Cu4       1.0  -1.29643  1.15248  -9.59309  1.0000
  Cu  Cu5       1.0  -2.70266  3.18792  -9.92604  1.0000
  Cu  Cu6       1.0  -0.41576  -0.67646  -13.46114  1.0000
  Cu  Cu7       1.0  1.11555  -0.65642  -11.55574  1.0000
  Cu  Cu8       1.0  -0.29502  1.31977  -11.87099  1.0000
  Cu  Cu9       1.0  1.24215  1.33229  -9.98270  1.0000
  Cu  Cu10      1.0  -0.17432  3.31683  -10.28173  1.0000
  Cu  Cu11      1.0  2.11309  -0.54894  -13.81632  1.0000
  Cu  Cu12      1.0  2.23512  1.44929  -12.22534  1.0000
  Cu  Cu13      1.0  2.35416  3.44726  -10.63467  1.0000
  C   C1        1.0  -1.13470  -1.91411  -9.15128  1.0000
  C   C2        1.0  -0.39000  -1.09033  -8.38364  1.0000
  H   H1        1.0  -0.92703  -0.35334  -7.79134  1.0000
  H   H2        1.0  -2.21677  -1.87006  -9.15870  1.0000
  H   H3        1.0  -0.69429  -2.72110  -9.72433  1.0000
  Si  Si1       1.0  1.48876  -1.19305  -8.11693  1.0000
  C   C3        1.0  2.36171  -2.20822  -9.45311  1.0000
  H   H4        1.0  2.11571  -1.83431  -10.45254  1.0000
  H   H5        1.0  3.44482  -2.14003  -9.36290  1.0000
  H   H6        1.0  2.08574  -3.26142  -9.42279  1.0000
  C   C4        1.0  2.31094  0.41998  -7.57307  1.0000
  H   H7        1.0  1.98398  0.73113  -6.58209  1.0000
  H   H8        1.0  3.39758  0.36529  -7.57785  1.0000
  H   H9        1.0  2.04820  1.23875  -8.25357  1.0000
  C   C5        1.0  1.70533  -2.20156  -6.53333  1.0000
  H   H10       1.0  1.30571  -3.20785  -6.65254  1.0000
  H   H11       1.0  2.75993  -2.28755  -6.27143  1.0000
  H   H12       1.0  1.19003  -1.73457  -5.69466  1.0000
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