#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014674.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_9014674
loop_
_publ_author_name
'Crosnier-Lopez M'
'Duroy, H.'
'Fourquet, J.'
'Laligant, Y.'
_publ_section_title
;
 Synthesis and crystal structure of Ba3 Ta O F9
 _cod_database_code 1000393
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              457
_journal_page_last               468
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Ba3 F9 O Ta'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.9422
_cell_length_b                   26.39499
_cell_length_c                   5.9590
_cell_formula_units_Z            4
_cell_volume                     934.635
_database_code_amcsd             0012597
_exptl_crystal_density_diffrn    5.543
_cod_duplicate_entry             1000393
_cod_original_formula_sum        'Ta Ba3 O F9'
_cod_database_code               9014674
_amcsd_formula_title             'Ba3 F9 O Ta'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta1 0.00000 0.16318 0.25000 1.00000
Ba1 0.00000 0.31269 0.25000 1.00000
Ba2 0.00000 0.55842 0.25000 1.00000
Ba3 0.00000 0.94031 0.25000 1.00000
O1 0.24600 0.00000 0.00000 0.50000
F1 0.24600 0.00000 0.00000 0.50000
F2 0.00000 0.08670 0.25000 1.00000
F3 0.22800 0.13900 0.02320 1.00000
F4 0.00000 0.41100 0.25000 1.00000
F5 0.15100 0.21870 0.09610 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012597
