FAQs
Mercury will not read my CIF input file. What am I doing wrong?
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:
_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 which is packaged with Mercury to help correct CIFs for input into Mercury. It can be downloaded here.