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#$Date: 2016-01-09 14:48:50 +0200 (Sat, 09 Jan 2016) $
#$Revision: 174197 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/21/1542169.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_1542169
loop_
_publ_author_name
'Aurivillius, K.'
_publ_section_title
;
 Least-squares refinement of the crystal structure of Hg (O Hg)4 Br2
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              279
_journal_page_last               288
_journal_volume                  28
_journal_year                    1968
_chemical_formula_sum            'Br2 Hg5 O4'
_chemical_name_systematic        'Hg (Hg O)4 Br2'
_space_group_IT_number           72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.888
_cell_length_b                   6.185
_cell_length_c                   11.746
_cell_volume                     863.651
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Aurivillius_ARKEAD_1968_589.cif
_cod_data_source_block           Br2Hg5O4
_cod_original_cell_volume        863.6514
_cod_database_code               1542169
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z+1/2
-x,y,-z+1/2
-x,-y,-z
x,y,-z
-x,y,z-1/2
x,-y,z-1/2
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z+1
-x+1/2,y+1/2,-z+1
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,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
O1 O-2 0.1391 0.1987 0.1746 1 0.0
Hg2 Hg+2 0.335 0 0.25 1 0.0
Br1 Br-1 0.3899 0.2258 0 1 0.0
Hg3 Hg+2 0.1412 0.2132 0 1 0.0
Hg1 Hg+2 0 0 0.25 1 0.0
