#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013891.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_9013891
loop_
_publ_author_name
'Sauvage, M.'
_publ_section_title
;
 Refinement of the structures of SrFCl and BaFCl
 Note: matlockite structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2786
_journal_page_last               2787
_journal_paper_doi               10.1107/S0567740874008132
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba Cl F'
_chemical_name_mineral           Zhangpeishanite
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.3939
_cell_length_b                   4.3939
_cell_length_c                   7.2248
_cell_formula_units_Z            2
_cell_volume                     139.485
_database_code_amcsd             0009521
_exptl_crystal_density_diffrn    4.566
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ba F Cl'
_cod_database_code               9013891
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
1/2+y,1/2+x,-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,z
-y,-x,-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,z
1/2+x,-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.01050 0.01050 0.01110 0.00000 0.00000 0.00000
F 0.01520 0.01520 0.01350 0.00000 0.00000 0.00000
Cl 0.01670 0.01670 0.01450 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.25000 0.25000 0.20490
F 0.75000 0.25000 0.00000
Cl 0.25000 0.25000 0.64720
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009521
