#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004906.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004906
loop_
_publ_author_name
'Makovicky, E.'
'Karanovic, L.'
'Poleti, D.'
'Balic-Zunic T'
'Paar, W. H.'
_publ_section_title
;
 Crystal structure of copper-rich unsubstituted tennantite, Cu12.5As4S13
 Sample: Cerro Atajo, Catamarco, Argentina
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              679
_journal_page_last               688
_journal_paper_doi               10.2113/gscanmin.43.2.679
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'As3.92 Cu12.54 S13 Sb0.08'
_chemical_name_mineral           Tennantite
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.1756
_cell_length_b                   10.1756
_cell_length_c                   10.1756
_cell_formula_units_Z            2
_cell_volume                     1053.610
_database_code_amcsd             0006002
_exptl_crystal_density_diffrn    4.782
_cod_original_formula_sum        'Cu12.54 (As3.92 Sb.08) S13'
_cod_database_code               9004906
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-z,x,-y
1/2-z,1/2+x,1/2-y
-y,z,-x
1/2-y,1/2+z,1/2-x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-z,-y
1/2+x,1/2-z,1/2-y
z,-y,-x
1/2+z,1/2-y,1/2-x
y,-x,-z
1/2+y,1/2-x,1/2-z
x,z,y
1/2+x,1/2+z,1/2+y
z,y,x
1/2+z,1/2+y,1/2+x
y,x,z
1/2+y,1/2+x,1/2+z
-z,-x,y
1/2-z,1/2-x,1/2+y
-y,-z,x
1/2-y,1/2-z,1/2+x
-x,-y,z
1/2-x,1/2-y,1/2+z
z,-x,-y
1/2+z,1/2-x,1/2-y
y,-z,-x
1/2+y,1/2-z,1/2-x
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,z,-y
1/2-x,1/2+z,1/2-y
-z,y,-x
1/2-z,1/2+y,1/2-x
-y,x,-z
1/2-y,1/2+x,1/2-z
-x,-z,y
1/2-x,1/2-z,1/2+y
-z,-y,x
1/2-z,1/2-y,1/2+x
-y,-x,z
1/2-y,1/2-x,1/2+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 0.25000 0.50000 0.00000 1.00000 0.02380
Cu2A 0.21740 0.00000 0.00000 0.75000 0.04600
Cu2B 0.07500 0.07500 -0.21390 0.17000 0.05000
As 0.25860 0.25860 0.25860 0.98000 0.01800
Sb 0.25860 0.25860 0.25860 0.02000 0.01800
S1 0.11840 0.11840 0.35700 1.00000 0.01830
S2 0.00000 0.00000 0.00000 1.00000 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006002
