#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010318.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_1010318
_chemical_name_systematic          'Copper iron sulfide'
_chemical_formula_structural       'Cu Fe S2'
_chemical_formula_sum              'Cu Fe S2'
_publ_section_title
;
Die Atomanordnung des Kupferkieses und die Struktur der
Beruehrungsflaechen gesetzmaessig verwachsener
Kristalle
;
loop_
_publ_author_name
  'Gross, R'
  'Gross, N'
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie, Geologie und Palaeontologie. Beilage (-
1925)
;
_journal_coden_ASTM                NJMBLA
_journal_volume                    48
_journal_year                      1923
_journal_page_first                113
_journal_page_last                 135
_cell_length_a                     5.27
_cell_length_b                     5.27
_cell_length_c                     5.194
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       144.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -4 2 m'
_symmetry_Int_Tables_number        111
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,-z'
  'x,-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  'y,x,z'
  '-y,-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  Fe2+   2.000
  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   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   1 d 0.5 0.5 0. 1.  0 d
  Fe1   Fe2+   2 f 0.5 0. 0.5 1.  0 d
  S1    S2-    4 n 0.25 0.25 0.19(1) 1.  0 d