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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015505.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_9015505
loop_
_publ_author_name
'Gao, Y.'
'Guery, J.'
'Le Bail, A.'
'Jacoboni, C.'
_publ_section_title
;
 Synthesis,X-ray single-crystal structure determination and dehydration
 study of BaZr2F10*2H2O by X-ray powder thermodiffractometry
 _cod_database_code 1000108
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              11
_journal_page_last               24
_journal_paper_doi               10.1016/0022-4596(92)90065-4
_journal_volume                  98
_journal_year                    1992
_chemical_formula_sum            'Ba F10 O2 Zr2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.8974
_cell_length_b                   7.9076
_cell_length_c                   14.7227
_cell_formula_units_Z            4
_cell_volume                     919.425
_database_code_amcsd             0013734
_exptl_crystal_density_diffrn    3.914
_cod_original_formula_sum        'Ba Zr2 F10 O2'
_cod_database_code               9015505
_amcsd_formula_title             BaZr2F10*2H2O
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba 0.12239 0.09033 0.25000 1.00000
Zr 0.33317 0.33639 0.99855 1.00000
F1 0.00580 0.00950 0.07940 1.00000
F2 0.06160 0.28860 -0.00220 1.00000
F3 0.28720 0.06630 -0.01650 1.00000
F4 0.29350 0.26970 0.12840 1.00000
F5 0.27320 0.32370 0.86540 1.00000
O1 0.33240 0.59230 0.25000 1.00000
O2 0.50310 0.06020 0.22590 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013734
