#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/24/9012414.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_9012414
loop_
_publ_author_name
'Clark, M. J. R.'
'Lynton, H.'
_publ_section_title
;Crystal structures of potassium, ammonium, rubidium and cesium
 tetrafluoroborates
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2579
_journal_page_last               2586
_journal_paper_doi               10.1139/v69-426
_journal_volume                  47
_journal_year                    1969
_chemical_formula_structural     Cs(BF4)
_chemical_formula_sum            'B Cs F4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.647
_cell_length_b                   9.675
_cell_length_c                   5.885
_cell_formula_units_Z            4
_cell_volume                     435.400
_database_code_amcsd             0012157
_exptl_crystal_density_diffrn    3.352
_cod_original_formula_sum        'Cs B F4'
_cod_database_code               9012414
_amcsd_formula_title             Cs(BF4)
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_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
Cs 0.03259 0.02973 0.04209 -0.00202 0.00160 -0.00084
B 0.00584 0.04092 0.03797 0.03066 0.02398 -0.00352
F1 0.06109 0.05292 0.09836 -0.06188 0.01589 -0.04855
F2 0.05232 0.06933 0.07660 0.01972 -0.03333 0.06383
F3 0.05223 0.04932 0.05050 -0.00195 0.02501 0.00069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs 0.16307 0.19174 0.25000
B 0.69140 0.05171 0.25000
F1 0.62730 -0.08385 0.25000
F2 0.57230 0.14666 0.25000
F3 0.80100 0.07107 0.05772
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012157
