CIF without the cell translation block is not accepted
Closed this issue · 0 comments
blokhin commented
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