#------------------------------------------------------------------------------
#$Date: 2023-04-02 09:54:29 +0300 (Sun, 02 Apr 2023) $
#$Revision: 282190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017345.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_9017345
loop_
_publ_author_name
'Hippler, K.'
'Sitta, S.'
'Vogt, P.'
'Sabrowsky, H.'
'Walz, L.'
_publ_section_title
;
 Structure of K4OBr2
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1359
_journal_page_last               1360
_journal_paper_doi               10.1107/S0108270189012369
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     K4OBr2
_chemical_formula_sum            'Br2 K4 O'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.145
_cell_length_b                   5.145
_cell_length_c                   16.527
_cell_volume                     378.875
_cell_formula_units_Z            2
_database_code_amcsd             0010159
_exptl_crystal_density_diffrn    2.912
_cod_data_source_file            inputs/fixed/downloads/11/11821.cif
_cod_data_source_block           11821
_cod_original_formula_sum        'K4 O Br2'
_cod_database_code               9017345
_cod_duplicate_entry             9007797
_amcsd_formula_title             K4OBr2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
K1 0.03950 0.01050 0.05840 0.00000 0.00000 0.00000
K2 0.05120 0.05120 0.02360 0.00000 0.00000 0.00000
O 0.00920 0.00920 0.01420 0.00000 0.00000 0.00000
Br 0.03220 0.03220 0.02720 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1 0.00000 0.50000 0.00000 0.03610
K2 0.00000 0.00000 0.15530 0.04200
O 0.00000 0.00000 0.00000 0.01080
Br 0.00000 0.00000 0.35390 0.03040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010159
