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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000115.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_5000115
loop_
_publ_author_name
'Brostigen, G'
'Kjekshus, A'
_publ_section_title
;
Redetermined crystal structure of Fe S2 (pyrite)
;
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first              2186
_journal_page_last               2188
_journal_volume                  23
_journal_year                    1969
_chemical_formula_structural     'Fe S2'
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Pyrite
_chemical_name_systematic        'Iron persulfide'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4179(11)
_cell_length_b                   5.4179(11)
_cell_length_c                   5.4179(11)
_cell_volume                     159.0
_exptl_crystal_density_meas      5.02
_refine_ls_R_factor_all          0.075
_cod_database_code               5000115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
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+ 4 a 0. 0. 0. 1. 0 d
S1 S1- 8 c 0.3840(5) 0.3840(5) 0.3840(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
S1- -1.000