#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011011.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_1011011
_chemical_name_systematic          'Tricopper(I) tetrathioarsenate'
_chemical_name_mineral             'Enargite'
_chemical_compound_source          'from the Phillipine Islands'
_chemical_formula_structural       'Cu3 As S4'
_chemical_formula_sum              'As Cu3 S4'
_publ_section_title
;
The Crystal Structure of Enargite, Cu3 As S4
;
loop_
_publ_author_name
  'Pauling, L'
  'Weinbaum, S'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    88
_journal_year                      1934
_journal_page_first                48
_journal_page_last                 53
_cell_length_a                     6.46(2)
_cell_length_b                     7.43(2)
_cell_length_c                     6.18(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       296.6
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.43(8)
_symmetry_space_group_name_H-M     'P n m 21'
_symmetry_Int_Tables_number        31
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,1/2-y,1/2+z'
  '-x,1/2+y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  As5+   5.000
  Cu1+   1.000
  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
  As1   As5+   2 a 0.82 0. 0. 1.  0 d
  Cu1   Cu1+   2 a 0.165 0. 0.5 1.  0 d
  Cu2   Cu1+   4 b 0.333 0.245 0.99 1.  0 d
  S1    S2-    2 a 0.83 0. 0.36 1.  0 d
  S2    S2-    2 a 0.14 0. 0.875 1.  0 d
  S3    S2-    4 b 0.33 0.255 0.367 1.  0 d