#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011039.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_1011039
_chemical_name_systematic          'Tricopper tetrathioarsenate'
_chemical_name_mineral             'Enargite'
_chemical_formula_structural       'Cu3 (As S4)'
_chemical_formula_sum              'As Cu3 S4'
_publ_section_title                'Crystal Structure of Enargite (Cu3 As S4)'
_publ_author_name                  'Takane, K'
_journal_name_full                 'Proceedings of the Japan Academy'
_journal_coden_ASTM                PJACAW
_journal_volume                    9
_journal_year                      1933
_journal_page_first                524
_journal_page_last                 527
_cell_length_a                     6.403(50)
_cell_length_b                     6.162(30)
_cell_length_c                     3.687(30)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       145.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P n n m'
_symmetry_Int_Tables_number        58
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  As5+   5.000
  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
  Cu1   Cu1+   4 g 0.106 0.228 0. 0.75  0 d
  As1   As5+   4 g 0.106 0.228 0. 0.25  0 d
  S1    S2-    4 g 0.764 0.3 0. 1.  0 d