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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/9/9009557.cif $
#------------------------------------------------------------------------------
#
# 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_9009557
_chemical_name 'Komkovite'
loop_
_publ_author_name
'Sokolova E V'
'Araktscheeva A V'
'Voloshin A V'
_journal_name_full "Doklady Akademii Nauk SSSR"
_journal_volume 320
_journal_year 1991
_journal_page_first 1384
_journal_page_last 1388
_publ_section_title
;
 Crystal structure of komkovite
;
_chemical_formula_sum 'Ba Zr Si3 O11.43 H4.5'
_cell_length_a 10.526
_cell_length_b 10.526
_cell_length_c 15.736
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1509.912
_symmetry_space_group_name_H-M 'R 3 2'
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'
  '-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_Uiso_or_equiv
Ba   0.00000   0.00000   0.25650   1.00000   0.05066
Zr1   0.00000   0.00000   0.00000   1.00000   0.02913
Zr2   0.00000   0.00000   0.50000   1.00000   0.00127
Si   0.34300   0.25600   0.42700   1.00000   0.01267
O1   0.17800   0.09500   0.41700   1.00000   0.02280
O2   0.47900   0.23400   0.40400   1.00000   0.02913
O3   0.64400   0.00000   0.00000   1.00000   0.03040
O4   0.74800   0.00000   0.50000   1.00000   0.01646
Wat   0.28100   0.00200   0.28300   0.81000   0.03800