#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001286.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_1001286
loop_
_publ_author_name
'Guillo, M'
'Mercey, B'
'Deschanvres, G'
_publ_section_title
;
Systemes Cu X (X = Cl, Br) - Hg S. Etude des composes Cu Hg S X (X =
Cl, Br)
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              947
_journal_page_last               954
_journal_paper_doi               10.1016/0025-5408(79)90162-4
_journal_volume                  14
_journal_year                    1979
_chemical_formula_structural     'CU HG S CL'
_chemical_formula_sum            'Cl Cu Hg S'
_chemical_name_systematic        'COPPER(I) MERCURY SULFIDE CHLORIDE'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.844(5)
_cell_length_b                   17.752(7)
_cell_length_c                   4.095(2)
_cell_volume                     715.6
_exptl_crystal_density_meas      6.2
_refine_ls_R_factor_all          0.09
_cod_database_code               1001286
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_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 0.24(5) 0.641(7) 0. 1. 0 d
Cu1 Cu1+ 4 h 0.43(2) 0.33(3) 0.5 1. 0 d
Cu2 Cu1+ 4 h 0.08(4) 0.36(5) 0.5 1. 0 d
S1 S2- 4 g 0.50(4) 0.36(5) 0. 1. 0 d
S2 S2- 4 g .00(4) 0.36(5) 0. 1. 0 d
Cl1 Cl1- 4 h 0.26(9) 0.47(3) 0.5 1. 0 d
Cl2 Cl1- 4 h 0.25(9) 0.26(3) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu1+ 1.000
S2- -2.000
Cl1- -1.000
