#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/50/9015001.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_9015001
loop_
_publ_author_name
'Lornaux-Rubbens A'
'Wignacourt, J.'
'Drache, M.'
'Wallart, F.'
_publ_section_title
;
 Investigations structurales des composes K3-x(InX6-x(H2O)x,nH2O).
 I. Etude cristallographique (X=Br); comparaison
 des distances indium-ligand (X=Cl,Br)
 _cod_database_code 1004096
;
_journal_name_full
'Journal de Chimie Physique et de Physico-Chimie Biologique'
_journal_page_first              2041
_journal_page_last               2055
_journal_volume                  88
_journal_year                    1991
_chemical_formula_sum            'Br5 In K2 O'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.509
_cell_length_b                   10.369
_cell_length_c                   7.590
_cell_formula_units_Z            4
_cell_volume                     1141.869
_database_code_amcsd             0012756
_exptl_crystal_density_diffrn    3.540
_cod_duplicate_entry             1004096
_cod_original_formula_sum        'In Br5 O K2'
_cod_database_code               9015001
_amcsd_formula_title             'Br5 H2 In K2 O'
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In1 0.11360 0.25000 0.80870
Br1 0.21530 0.25000 0.09350
Br2 0.25930 0.25000 0.60500
Br3 0.00140 0.25000 0.53370
Br4 0.10330 -0.00350 0.81270
O1 -0.01040 0.25000 0.98810
K1 0.35230 0.00100 0.86260
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012756
