Solution

Mercury expects certain information to be present within an input file - if certain key data are not present, then Mercury may fail to read in the file.

In the case of CIFs, the spacegroup must be specified with at least one of the following must be supplied:

   _symmetry_space_group_name_h-m
   _symmetry_equiv_pos_as_xyz
   _symmetry_Int_Tables_number

Additionally, all of the following CIF data names are required by Mercury:

   _cell_length_a
   _cell_length_b
   _cell_length_c
   _cell_angle_alpha
   _cell_angle_beta
   _cell_angle_gamma
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z

We would also recommend the use of the CCDC's free CIF editor enCIFer to help correct CIFs for input into Mercury. It can be downloaded here.


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