#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/64/1526404.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_1526404
loop_
_publ_author_name
'Hull, S.'
'Keen, D.A.'
_publ_section_title
;
 Structural characterization of further high temperature superionic phases
 of Ag2 Hg I4 and Cu2 Hg I4
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              5597
_journal_page_last               5610
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Cu Hg0.5 I2'
_chemical_name_systematic        '(Cu0.453 Hg0.227) (Cu0.547 Hg0.273) I2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.364
_cell_length_b                   4.364
_cell_length_c                   7.1759
_cell_volume                     118.352
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Hull_JCOMEL_2001_1361.cif
_cod_data_source_block           Cu1Hg0.5I2
_cod_original_cell_volume        118.3522
_cod_original_formula_sum        'Cu1 Hg0.5 I2'
_cod_database_code               1526404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
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
Cu1 Cu+1 0 0 0 0.227 0.0
Cu2 Cu+1 0.3333 0.6667 0.63 0.1367 0.0
Hg1 Hg+2 0 0 0 0.1133 0.0
I1 I-1 0.3333 0.6667 0.25 1 0.0
Hg2 Hg+2 0.3333 0.6667 0.63 0.0683 0.0
