#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015518.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_9015518
loop_
_publ_author_name
'Wignacourt, J.'
'Nowogrocki, G.'
'Mairesse, G.'
'Barbier, P.'
_publ_section_title
;
 Evidence for ionic isomerism in complex salts. X-ray evidence in K3InCl6.H2O
 _cod_database_code 1004098
;
_journal_name_full               'Reviews in Inorganic Chemistry'
_journal_page_first              207
_journal_page_last               217
_journal_volume                  2
_journal_year                    1980
_chemical_formula_sum            'Cl42 In7 K21 O7'
_space_group_IT_number           107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.723
_cell_length_b                   15.723
_cell_length_c                   18.069
_cell_formula_units_Z            2
_cell_volume                     4466.887
_database_code_amcsd             0015366
_exptl_crystal_density_diffrn    2.398
_cod_duplicate_entry             1004098
_cod_original_formula_sum        'In7 Cl42 K21 O7'
_cod_database_code               9015518
_amcsd_formula_title             'Cl6 H2 In K3 O'
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
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
-x,y,z
1/2-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In1 0.24357 0.24357 0.00499 1.00000
Cl1 0.35645 0.13208 0.00599 1.00000
Cl2 0.15060 0.15060 0.08966 1.00000
Cl3 0.30706 0.30706 0.12025 1.00000
Cl4 0.33417 0.33417 0.92095 1.00000
Cl5 0.18005 0.18005 0.89051 1.00000
In2 0.00000 0.50000 0.25700 1.00000
Cl6 0.00000 0.50000 0.12268 1.00000
Cl7 0.00000 0.50000 0.39196 1.00000
Cl8 0.11404 0.61551 0.25732 1.00000
In3 0.00000 0.00000 0.27378 1.00000
Cl9 0.00000 0.00000 0.40793 1.00000
Cl10 0.00000 0.15988 0.26060 1.00000
K1 0.21001 0.21001 0.25590 1.00000
K2 0.00000 0.29263 0.12452 1.00000
K3 0.00000 0.29532 0.39536 1.00000
K4 0.50000 0.21428 0.13151 1.00000
K5 0.50000 0.21935 0.37735 1.00000
K6 0.50000 0.50000 0.11877 0.50000
K7 0.50000 0.50000 0.37568 0.50000
Cl11 0.50000 0.37184 0.25010 0.25000
O1 0.00000 0.00000 0.14770 1.00000
O2 0.50000 0.33780 0.02810 0.50000
O3 0.50000 0.33460 0.25050 0.50000
O4 0.50000 0.33620 0.47190 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015366
