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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011077.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_1011077
loop_
_publ_author_name
'Havighurst, R J'
_publ_section_title
;
Parameters in crystal structure. The mercurouos halides
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2113
_journal_page_last               2131
_journal_volume                  48
_journal_year                    1926
_chemical_formula_structural     'Hg2 Br2'
_chemical_formula_sum            'Br2 Hg2'
_chemical_name_mineral           Kuzminite
_chemical_name_systematic        'Mercury(I) bromide'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.66
_cell_length_b                   4.66
_cell_length_c                   11.12
_cell_volume                     241.5
_exptl_crystal_density_meas      7.3
_cod_database_code               1011077
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg1+ 4 e 0. 0. 0.116 1. 0 d
Br1 Br1- 4 e 0. 0. 0.347 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
Br1- -1.000
_journal_paper_doi 10.1021/ja01419a016