[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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