#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011248.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_1011248
_chemical_name_systematic          'Copper arsenic sulfur (12/4/13)'
_chemical_name_mineral             'Tennantite'
_chemical_compound_source          'from Binnenthal, Wallis, Switzerland'
_chemical_formula_structural       'Cu12 As4 S13'
_chemical_formula_analytical       'Cu10 Fe2 As4 S13'
_chemical_formula_sum              'As4 Cu12 S13'
_publ_section_title
;
The Crystal Structure of Binnite, (Cu, Fe)12 As4 S13 and the Chemical
Composition and Structure of Minerals of the Tetrahedrite Group.
;
loop_
_publ_author_name
  'Pauling, L'
  'Neumann, E W'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    88
_journal_year                      1934
_journal_page_first                54
_journal_page_last                 62
_cell_length_a                     10.19(2)
_cell_length_b                     10.19(2)
_cell_length_c                     10.19(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1058.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I -4 3 m'
_symmetry_Int_Tables_number        217
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2+z,1/2+x,1/2+y'
  '1/2+x,1/2+z,1/2+y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2+x,1/2-y,1/2-z'
  '1/2+y,1/2-z,1/2-x'
  '1/2+z,1/2-x,1/2-y'
  '1/2+x,1/2-z,1/2-y'
  '1/2+y,1/2-x,1/2-z'
  '1/2+z,1/2-y,1/2-x'
  '1/2-x,1/2+y,1/2-z'
  '1/2-y,1/2+z,1/2-x'
  '1/2-z,1/2+x,1/2-y'
  '1/2-x,1/2+z,1/2-y'
  '1/2-y,1/2+x,1/2-z'
  '1/2-z,1/2+y,1/2-x'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2+y'
  '1/2-x,1/2-z,1/2+y'
  '1/2-y,1/2-x,1/2+z'
  '1/2-z,1/2-y,1/2+x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  As3+   3.000
  Cu1+   1.167
  S2-   -2.000
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
  As1   As3+   8 c 0.255(5) 0.255(5) 0.255(5) 1.  0 d
  Cu1   Cu1+  12 d 0.25 0.5 0. 1.  0 d
  Cu2   Cu1+  12 e 0.225(5) 0. 0. 1.  0 d
  S1    S2-   24 g 0.122(5) 0.122(5) 0.363(5) 1.  0 d
  S2    S2-    2 a 0. 0. 0. 1.  0 d