#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008155.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_9008155
loop_
_publ_author_name
'Schwarzenbach, D.'
_publ_section_title
;
 The crystal structure and one-dimensional disorder of the orange
 modification of HgI2
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              97
_journal_page_last               114
_journal_volume                  128
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_structural     HgI2
_chemical_formula_sum            'Hg I2'
_chemical_name_mineral           Coccinite
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.776
_cell_length_b                   8.776
_cell_length_c                   24.732
_cell_formula_units_Z            16
_cell_volume                     1904.814
_database_code_amcsd             0010671
_exptl_crystal_density_diffrn    6.338
_cod_original_cell_volume        1904.813
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               9008155
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,1/2-x,1/4+z
1/2-y,-x,3/4+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
-y,1/2+x,1/4+z
1/2-y,+x,3/4+z
1/2+x,1/2-y,1/2+z
+x,-y,+z
1/2-x,y,3/4-z
-x,1/2+y,1/4-z
1/2+x,y,3/4-z
+x,1/2+y,1/4-z
1/2-x,1/2-y,1/2+z
-x,-y,+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+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
1/2+y,-x,3/4+z
+y,1/2-x,1/4+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
-x,1/2-y,1/4-z
1/2-x,-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg 0.00000 0.25000 0.31250
I1 0.00000 0.00000 0.12500
I2 0.00000 0.00000 0.37500
I3 0.25000 0.25000 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010671
