#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011178.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_1011178
_chemical_name_systematic          'Iron sulfide (.95/1.05)'
_chemical_name_mineral             'Pyrrhotite 1T subcell'
_chemical_compound_source          'from Freiberg, Saxony'
_chemical_formula_structural       'Fe.95 S1.05'
_chemical_formula_sum            'Fe0.95 S1.05'
_[local]_cod_chemical_formula_sum_orig 'Fe.95 S1.05'
_publ_section_title
;
Roentgenographische Untersuchungen der Kristallstrukturen von
Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten
Verbindungen
;
loop_
_publ_author_name                  'Alsen, N'
_journal_name_full
;
Geologiska Foereningens i Stockholm Foerhandlingar
;
_journal_coden_ASTM                GFSFA4
_journal_volume                    47
_journal_year                      1925
_journal_page_first                19
_journal_page_last                 73
_cell_length_a                     3.43
_cell_length_b                     3.43
_cell_length_c                     5.68
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       57.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.61
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.200
  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
  Fe1   Fe2+   2 a 0. 0. 0. 0.95  0 d
  S1    S2-    2 a 0. 0. 0. 0.05  0 d
  S2    S2-    2 c 0.3333 0.6667 0.25 1.  0 d
_cod_database_code 1011178