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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031219.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_4031219
loop_
_publ_author_name
'Baglio, J.A.'
'Vaughan, P.A.'
_publ_section_title
;
 The Structures of the tetraamminecopper(II)dihalocuprates(I)
;
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              803
_journal_page_last               810
_journal_volume                  32
_journal_year                    1970
_chemical_formula_sum            'Br4 Cu3 H12 N4'
_chemical_name_systematic        'Cu (N H3)4 (Cu Br2)2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.37
_cell_length_b                   10.37
_cell_length_c                   5.713
_cell_volume                     614.358
_citation_journal_id_ASTM        JINCAO
_cod_data_source_file            Baglio_JINCAO_1970_1007.cif
_cod_data_source_block           H12Br4Cu3N4
_cod_original_cell_volume        614.3583
_cod_original_formula_sum        'H12 Br4 Cu3 N4'
_cod_database_code               4031219
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
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
Br1 Br-1 0.1984 0.5 0 1 0.0
N1 N-3 0.1362 0.1362 0 1 0.0
Cu2 Cu+1 0 0.5 0.25 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
