/usr/share/avogadro/crystals/sulfides/FeS2-Pyrite.cif is in avogadro-data 1.2.0-3.
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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/5/5000115.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
_chemical_name_systematic 'Iron persulfide'
_chemical_name_mineral 'Pyrite'
_chemical_formula_structural 'Fe S2'
_chemical_formula_sum 'Fe S2'
_publ_section_title
;
Redetermined crystal structure of Fe S2 (pyrite)
;
loop_
_publ_author_name
'Brostigen, G'
'Kjekshus, A'
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_volume 23
_journal_year 1969
_journal_page_first 2186
_journal_page_last 2188
_cell_length_a 5.4179(11)
_cell_length_b 5.4179(11)
_cell_length_c 5.4179(11)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 159.0
_cell_formula_units_Z 4
_exptl_crystal_density_meas 5.02
_symmetry_space_group_name_H-M 'P a -3'
_symmetry_Int_Tables_number 205
_symmetry_cell_setting cubic
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_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+ 4 a 0. 0. 0. 1. 0 d
S1 S1- 8 c 0.3840(5) 0.3840(5) 0.3840(5) 1. 0 d
_refine_ls_R_factor_all 0.075
_cod_database_code 5000115
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