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#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001287.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_1001287
_chemical_name_systematic          'COPPER(I) MERCURY SULFIDE BROMIDE'
_chemical_formula_structural       'CU HG S BR'
_chemical_formula_sum              'Br Cu Hg S'
_publ_section_title
;
Systemes Cu X (X = Cl, Br) - Hg S. Etude des composes Cu Hg S X (X =
Cl, Br)
;
loop_
_publ_author_name
  'Guillo, M'
  'Mercey, B'
  'Deschanvres, G'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    14
_journal_year                      1979
_journal_page_first                947
_journal_page_last                 954
_cell_length_a                     10.045(6)
_cell_length_b                     18.320(1)
_cell_length_c                     4.128(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       759.7
_cell_formula_units_Z              8
_exptl_crystal_density_meas        6.6
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Cu1+   1.000
  S2-   -2.000
  Br1-  -1.000
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   Hg2+   2 c 0. 0.5 0. 1.  0 d
  Hg2   Hg2+   2 a 0. 0. 0. 1.  0 d
  Hg3   Hg2+   4 g 0.26(7) 0.638(9) 0. 1.  0 d
  Cu1   Cu1+   4 h 0.44(3) 0.34(4) 0.5 1.  0 d
  Cu2   Cu1+   4 h 0.06(3) 0.35(4) 0.5 1.  0 d
  S1    S2-    4 g .00(3) 0.37(5) 0. 1.  0 d
  S2    S2-    4 g 0.50(6) 0.37(5) 0. 1.  0 d
  Br1   Br1-   4 h 0.25(3) 0.26(2) 0.5 1.  0 d
  Br2   Br1-   4 h 0.25(3) 0.48(2) 0.5 1.  0 d
_refine_ls_R_factor_all            0.08
_cod_database_code 1001287
_journal_paper_doi 10.1016/0025-5408(79)90162-4