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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015762.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_9015762
loop_
_publ_author_name
'Malinovskii, Y. A.'
'Pobedimskaya, E. A.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of muirite Ba9(Ca,Ba)(Ca,Ti)4(OH)8[Si8O24](Cl,OH)8
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              163
_journal_page_last               164
_journal_volume                  20
_journal_year                    1975
_chemical_compound_source        'Big Creek, Fresno County, California, USA'
_chemical_formula_sum            'Ba9.5 Ca3.5 Cl4 H12 O36 Si8 Ti'
_chemical_name_mineral           Muirite
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.000
_cell_length_b                   14.000
_cell_length_c                   5.625
_cell_volume                     1102.500
_database_code_amcsd             0018352
_exptl_crystal_density_diffrn    3.686
_[local]_cod_chemical_formula_sum_orig 'Ba9.5 Ca3.5 Ti Si8 O36 Cl4 H12'
_cod_database_code               9015762
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,x,-z
y,-x,-z
-y,x,z
x,-y,z
-x,y,-z
x,y,-z
-x,-y,z
y,x,z
-y,-x,-z
-y,x,-z
y,-x,z
-x,y,z
x,-y,-z
-x,-y,-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 0.25500 0.50000 0.00874
Ba2 0.33400 0.00000 0.50000 1.00000 0.01115
Ba3 0.23300 0.23300 0.00000 1.00000 0.01102
Ca1 0.50000 0.50000 0.50000 0.50000 0.01748
Ba1 0.50000 0.50000 0.50000 0.50000 0.01748
Ca2 0.50000 0.13600 0.00000 0.75000 0.01001
Ti2 0.50000 0.13600 0.00000 0.25000 0.01001
Si 0.39700 0.23600 0.50000 1.00000 0.01064
O1 0.38500 0.17100 0.26700 1.00000 0.02140
O2 0.32000 0.32000 0.50000 1.00000 0.04914
O3 0.50000 0.29200 0.50000 1.00000 0.01735
O-H1 0.22300 0.00000 0.00000 0.50000 0.00798
Cl1 0.22300 0.00000 0.00000 0.50000 0.00798
O-H2 0.14700 0.14700 0.50000 0.50000 0.00785
Cl2 0.14700 0.14700 0.50000 0.50000 0.00785
O-H3 0.00000 0.50000 0.25300 1.00000 0.03128
O-H4 0.40300 0.40300 0.00000 1.00000 0.03597