#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/09/2310922.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310922
loop_
_publ_author_name
'Nijssen, L.'
'Lipscomb, W.N.'
_publ_section_title
;
 A Hexagonal Modification of a Salt of Millon's Base
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              103
_journal_page_last               106
_journal_volume                  7
_journal_year                    1954
_chemical_formula_sum            'Br Hg2 N'
_chemical_name_systematic        'Hg2 N Br'
_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            4
_cell_length_a                   6.65
_cell_length_b                   6.65
_cell_length_c                   11.26
_cell_volume                     431.233
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Nijssen_ACCRA9_1954_205.cif
_cod_data_source_block           Br1Hg2N1
_cod_original_cell_volume        431.2333
_cod_original_formula_sum        'Br1 Hg2 N1'
_cod_database_code               2310922
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
Hg1 Hg+2 0.3333 0.6667 0.25 1 0.0
Hg2 Hg+2 0.5 0 0 1 0.0
Br1 Br-1 0 0 0 1 0.0
N1 N-3 0.3333 0.6667 0.0625 1 0.0
Br2 Br-1 0.3333 0.6667 0.75 1 0.0
