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#$Date: 2016-02-18 13:08:31 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015723.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_9015723
loop_
_publ_author_name
'Schwarzenbach, D.'
'Birkedal, H.'
'Hostettler, M.'
'Fischer, P.'
_publ_section_title
;
 Neutron diffraction investigation of the temperature dependence of
 crystal structure and thermal motions of red HgI2
 Note: T = 100 K, powder neutron data
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              828
_journal_page_last               835
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        'synthetic, Fluka 83379'
_chemical_formula_sum            'Hg I2'
_chemical_name_mineral           Coccinite
_space_group_IT_number           137
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.360
_cell_length_b                   4.360
_cell_length_c                   12.337
_cell_volume                     234.521
_database_code_amcsd             0019550
_exptl_crystal_density_diffrn    6.435
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               9015723
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
1/2+y,-x,1/2-z
1/2-y,x,1/2+z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,1/2+x,1/2-z
y,1/2-x,1/2+z
1/2-x,y,z
1/2+x,-y,-z
-x,-y,-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
Hg 0.01240 0.01240 0.01200 0.00000 0.00000 0.00000
I 0.01570 0.00780 0.00740 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
Hg 0.25000 0.75000 0.25000 0.01220
I 0.25000 0.25000 0.39090 0.01030