#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001109.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_1001109
_chemical_name_systematic          'Copper(I) Mercury Chloride selenide'
_chemical_formula_structural       'Cu Hg Se Cl'
_chemical_formula_sum              'Cl Cu Hg Se'
_publ_section_title
;
The Structure of Copper(I) Mercury(II) Chloride Selenide
;
loop_
_publ_author_name
  'Guillo, M'
  'Mercey, B'
  'Labbe, P H'
  'Deschanvres, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    36
_journal_year                      1980
_journal_page_first                2520
_journal_page_last                 2523
_cell_length_a                     6.9444(9)
_cell_length_b                     12.7561(19)
_cell_length_c                     4.2526(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       376.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        6.71(3)
_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
  Se2-  -2.000
  Cu1+   1.000
  Cl1-  -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+   4 g 0.10824(18) 0.26060(7) 0. 1.  0 d
  Se1   Se2-   4 g 0.3394(4) 0.1118(2) 0. 1.  0 d
  Cu1   Cu1+   4 h 0.2445(12) 0.0461(3) 0.5 1.  0 d
  Cl1   Cl1-   4 h 0.3545(10) 0.3767(4) 0.5 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Hg1   0.0086(2) 0.0015(1) 0. 0.0030(1) 0. 0.0373(4)
  Se1   0.0074(5) -0.0002(1) 0. 0.0016(1) 0. 0.0263(9)
  Cu1   0.0432(23) -0.0058(5) 0. 0.0035(2) 0. 0.0355(18)
  Cl1   0.0111(13) 0.0009(3) 0. 0.0019(2) 0. 0.0340(24)
_refine_ls_R_factor_all            0.071
_cod_database_code 1001109