[Wien] cif2struct error message
vielmaj at onid.orst.edu
vielmaj at onid.orst.edu
Fri Apr 1 18:08:47 CEST 2011
I have a problem trying to convert a cif file to a struct file. Here
is the contents of my cif file.
--------------------------------------------------------------------------------
#### CIF created by Crystallographica 2 ####
data_BismuthFerrateIII
_audit_creation_method 'Crystallographica 2'
_cell_angle_alpha 59.99
_cell_angle_beta 59.99
_cell_angle_gamma 59.99
_cell_formula_units_Z 2
_cell_length_a 5.5
_cell_length_b 5.5
_cell_length_c 5.5
_cell_volume 117.618
_cgraph_comments 'First principles study of
the multiferroics Bi Fe O3. Bi2
Fe Cr O6. and Bi Cr O3: Structure. polarization. and
magnetic ordering temperature
'
_cgraph_title 'Bismuth Ferrate(III)'
_chemical_formula_sum 'Bi (Fe O3)'
_symmetry_space_group_name_H-M 'R 3 c'
_symmetry_space_group_name_Hall ' P 3* -2n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, y+1/2'
'z+1/2, y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Bi1 Bi3+ 0 0 0 0 Uiso 1
Fe1 Fe3+ 0.228 0.228 0.228 0 Uiso 1
O1 O2- 0.542 0.942 0.368 0 Uiso 1
_eof
#### End of Crystallographic Information File ####
--------------------------------------------------------------------------------
When I run cif2struct BiFeO3.cif I get the following errors
ciftbx warning: BiFeO3R.cif data_BismuthFerrateIII line: 14
Quoted string not closed
ciftbx error: BiFeO3R.cif data_BismuthFerrateIII line: 15
Illegal tag/value construction
I should note that I was able to convert this cif file for a VASP
input, so I know the cif file works.
Jason
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