#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000005
loop_
_publ_author_name
'Buerger, M. J.'
_publ_section_title
;
 The crystal structure of marcasite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              361
_journal_page_last               395
_journal_volume                  16
_journal_year                    1931
_chemical_compound_source        'Joplin, Missouri, USA'
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Marcasite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2'
_symmetry_space_group_name_H-M   'P m n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.37
_cell_length_b                   4.44
_cell_length_c                   5.39
_cell_formula_units_Z            2
_cell_volume                     80.649
_database_code_amcsd             0000008
_exptl_crystal_density_diffrn    4.941
_cod_database_code               9000005
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+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
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00000 0.00000 0.00000
S 0.00000 0.20300 0.37500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000008