#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Buerger, M J'
_publ_section_title
;
Interatomic Distances in Marcasite and Notes on the Bonding in Crystals
of Loellingite, Arsenopyrite, and Marcasite Types.
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              504
_journal_page_last               513
_journal_volume                  97
_journal_year                    1937
_chemical_compound_source        'from Joplin district, Missouri'
_chemical_formula_structural     'Fe S2'
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Marcasite
_chemical_name_systematic        'Iron(II) duo-disulfide'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.436
_cell_length_b                   5.414
_cell_length_c                   3.381
_cell_volume                     81.2
_exptl_crystal_density_meas      4.89
_cod_database_code               1011013
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
S1- -1.000
