scripts/cif_mark_disorder: tests/inputs/9011963.cif data_9011963: NOTE, 2 site(s) were marked as disorder assemblies.
#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/19/9011963.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011963
loop_
_publ_author_name
'Nakajima, S.'
_publ_section_title
;
 The crystal structure of Bi2Te3-xSex
 Locality: synthetic
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              479
_journal_page_last               485
_journal_volume                  24
_journal_year                    1963
_chemical_formula_sum            'Bi2 Se Te2'
_chemical_name_mineral           Kawazulite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.298
_cell_length_b                   4.298
_cell_length_c                   29.774
_cell_volume                     476.322
_exptl_crystal_density_diffrn    7.866
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Bi2 (Te2 Se)'
_cod_database_code               9011963
_cod_depositor_comments
;
  The following automatic conversions were performed:

  Atoms 'Se1', 'Te1' were marked as alternatives.
  Atoms 'Se2', 'Te2' were marked as alternatives.

  Automatic conversion script
  Id: <script_name> <revision_nr> <date> <time> <author> 
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi 0.00000 0.00000 0.39580 1.00000 0.02343 . .
Te1 0.00000 0.00000 0.00000 0.66667 0.02343 A 1
Se1 0.00000 0.00000 0.00000 0.33333 0.02343 A 2
Te2 0.00000 0.00000 0.21180 0.66667 0.02343 B 1
Se2 0.00000 0.00000 0.21180 0.33333 0.02343 B 2
