#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012820.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_9012820
loop_
_publ_author_name
'Sokolova, E. V.'
'Arakcheeva, A. V.'
'Voloshin, A. V.'
_publ_section_title
;
 Crystal structure of komkovite
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              666
_journal_page_last               668
_journal_volume                  36
_journal_year                    1991
_chemical_formula_sum            'Ba H6 O11.43 Si3 Zr'
_chemical_name_mineral           Komkovite
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.526
_cell_length_b                   10.526
_cell_length_c                   15.736
_cell_volume                     1509.912
_exptl_crystal_density_diffrn    3.311
_[local]_cod_cif_authors_sg_H-M  'R 3 2'
_[local]_cod_chemical_formula_sum_orig 'Ba Zr Si3 O11.43 H6'
_cod_database_code               9012820
_amcsd_database_code             AMCSD#0013737
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_U_iso_or_equiv
Ba1 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
Wat5 0.28100 0.00200 0.28300 0.81000 0.03800