#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016114.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_9016114
loop_
_publ_author_name
'Hoard, J.'
'Goldstein, L.'
_publ_section_title
;
 The Structure of Potassium Hexachlorothalliate Dihydrate
 _cod_database_code 1010517
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              645
_journal_page_last               649
_journal_volume                  3
_journal_year                    1935
_chemical_formula_sum            'Cl42 K21 O14 Tl7'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_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                   15.841
_cell_length_b                   15.841
_cell_length_c                   18.005
_cell_volume                     4518.126
_database_code_amcsd             0017428
_exptl_crystal_density_diffrn    2.914
_[local]_cod_chemical_formula_sum_orig 'Tl7 Cl42 K21 O14'
_cod_original_cell_volume        4518.125
_cod_database_code               9016114
_amcsd_formula_title             'Cl6 H4 K3 O2 Tl'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 0.00000 0.00000 0.00000
Tl2 0.00000 0.50000 0.00000
Tl3 0.25000 0.25000 0.25000
Cl1 0.00000 0.00000 0.14200
Cl2 0.16100 0.00000 0.00000
Cl3 0.00000 0.50000 0.14200
Cl4 0.38600 0.11400 0.00000
Cl5 0.18100 -0.18100 0.36200
Cl6 0.16000 -0.16000 0.16300
Cl7 0.36400 0.86400 0.25000
K1 0.00000 0.00000 0.50000
K2 0.21400 0.21400 0.00000
K3 0.00000 0.29500 0.13200
K4 0.00000 0.29300 0.37600
O1 0.00000 0.00000 0.34700
O2 0.17300 0.00000 0.50000
O3 0.00000 0.15700 0.27600
_journal_paper_doi 10.1063/1.1749568