I got the following error message from cif2cell
Cartesian coordinates in CIF, but no transformation matrix given
The cif file has data in Cartesian coordinates. It has the lines
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_Cartn_x
_atom_site_Cartn_y
_atom_site_Cartn_z
It specifies the lattice vectors by
data_image0
_cell_length_a 5.4607
_cell_length_b 5.4607
_cell_length_c 53.5722
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
I wasn't able to find documentation explaining how to supply what cif2cell needs.
I did try this but it didn't help
_atom_sites_Cartn_transform_axes
'c along z, a along x, b along y'
How do you specify the lattice vectors if site information in Cartesian coordinates?
Anonymous