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#$Date: 2015-07-13 02:53:48 +0300 (Mon, 13 Jul 2015) $
#$Revision: 148746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/37/4343762.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_4343762
loop_
_publ_author_name
'Daake, R.L.'
'Corbett, J.D.'
_publ_section_title
;
 Zirconium monobromide, a second double metal sheet structure. Some
 physical and chemical properties of the metallic zirconium monochloride
 and monobromide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2029
_journal_page_last               2033
_journal_volume                  16
_journal_year                    1977
_chemical_formula_sum            'Br Zr'
_chemical_name_systematic        'Zr Br'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   3.5031
_cell_length_b                   3.5031
_cell_length_c                   28.071
_cell_volume                     298.328
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Daake_INOCAJ_1977_629.cif
_cod_data_source_block           Br1Zr1
_cod_original_cell_volume        298.3277
_cod_chemical_formula_sum_orig   'Br1 Zr1'
_cod_database_code               4343762
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
Zr1 Zr+1 0 0 0.2092 1 0.0
Br1 Br-1 0 0 0.3917 1 0.0