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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007499.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007499
_chemical_name 'Ankangite'
loop_
_publ_author_name
'Shi-bin X'
'Hai-fu F'
'Xiao-jing W'
'Fang-hua L'
_journal_name_full "Acta Crystallographica, Section A"
_journal_volume 46
_journal_year 1990
_journal_page_first 929
_journal_page_last 934
_publ_section_title
;
 Direct methods in superspace. II The first application to an unknown
 incommensurate modulated structure
 Note: this is the average structure, isomorphous with hollandite
 Note: y-coordinate of O2 altered from .248 to make regular TiO6 polyhedra
 Locality: Shiti barite deposit, Ankang County, Shaanxi, China
;
_chemical_formula_sum 'Ba.4 Ti4 O8'
_cell_length_a 10.12
_cell_length_b 10.12
_cell_length_c 2.96
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 303.147
_symmetry_space_group_name_H-M 'I 4/m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ba   0.00000   0.00000   0.50000   0.40000   0.00633
Ti   0.36600   0.15500   0.00000   1.00000   0.03166
O1   0.16500   0.19800   0.00000   1.00000   0.03800
O2   0.57200   0.14800   0.00000   1.00000   0.04749