#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011188.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_1011188
loop_
_publ_author_name
'Hofmann, W'
_publ_section_title
;
Strukturelle und morphologische Zusammenhaenge bei Erzen vom Formeltyp
ABC2
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              177
_journal_page_last               203
_journal_volume                  84
_journal_year                    1932
_chemical_compound_source
;
from Guadiz, Spain and Wolfsberg, Harz, Germany
;
_chemical_formula_structural     'Sb Cu S2'
_chemical_formula_sum            'Cu S2 Sb'
_chemical_name_mineral           Wolfsbergite
_chemical_name_systematic        'Antimony copper(I) sulfide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.008(10)
_cell_length_b                   3.784(10)
_cell_length_c                   14.456(30)
_cell_volume                     328.6
_exptl_crystal_density_meas      4.9(10)
_cod_database_code               1011188
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-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
Cu1 Cu1+ 4 c 0.75(1) 0.75 0.175(5) 1. 0 d
Sb1 Sb3+ 4 c 0.228(5) 0.25 0.063(2) 1. 0 d
S1 S2- 4 c 0.625(15) 0.25 0.097(5) 1. 0 d
S2 S2- 4 c 0.125(15) 0.75 0.175(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Sb3+ 3.000
S2- -2.000
