#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/10/1541068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1541068
loop_
_publ_author_name
'Turner, D.E.'
'Harmon, B.N.'
_publ_section_title
;
 Electronic structure of red mercuric iodide
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              10516
_journal_page_last               10522
_journal_volume                  40
_journal_year                    1989
_chemical_formula_sum            'Hg I2'
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.361
_cell_length_b                   4.361
_cell_length_c                   12.45
_cell_volume                     236.778
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Turner_PRBMDO_1989_1883.cif
_cod_data_source_block           Hg1I2
_cod_original_cell_volume        236.7781
_cod_original_sg_symbol_Hall     '-P 4ac 2a (x-1/4,y+1/4,z+1/4)'
_cod_original_formula_sum        'Hg1 I2'
_cod_database_code               1541068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/2
-x,-y,z
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y,x,-z
-x+1/2,y+1/2,-z+1/2
-y,-x,-z
-x+1/2,-y+1/2,-z+1/2
y,-x,-z
x+1/2,y+1/2,-z+1/2
-y,x,-z
-x,y,z
-y+1/2,-x+1/2,z+1/2
x,-y,z
y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
I1 I-1 0 0.5 0.139 1 0.0
Hg1 Hg+2 0 0 0 1 0.0
