#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011013.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_1011013
_chemical_name_systematic          'Iron(II) duo-disulfide'
_chemical_name_mineral             'Marcasite'
_chemical_compound_source          'from Joplin district, Missouri'
_chemical_formula_structural       'Fe S2'
_chemical_formula_sum              'Fe S2'
_publ_section_title
;
Interatomic Distances in Marcasite and Notes on the Bonding in Crystals
of Loellingite, Arsenopyrite, and Marcasite Types.
;
loop_
_publ_author_name                  'Buerger, M J'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    97
_journal_year                      1937
_journal_page_first                504
_journal_page_last                 513
_cell_length_a                     4.436
_cell_length_b                     5.414
_cell_length_c                     3.381
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       81.2
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.89
_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
  Fe2+   2.000
  S1-   -1.000
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. 1.  0 d
  S1    S1-    4 g 0.200(3) 0.378(3) 0. 1.  0 d
_cod_database_code 1011013