data_global
_chemical_name_mineral 'Marcasite'
loop_
_publ_author_name
'Buerger M J'
_journal_name_full 'American Mineralogist'
_journal_volume 16
_journal_year 1931
_journal_page_first 361
_journal_page_last 395
_publ_section_title
;
 The crystal structure of marcasite
;
_database_code_amcsd 8
_chemical_compound_source 'Joplin, Missouri, USA'
_chemical_formula_sum 'Fe S2'
_cell_length_a 3.37
_cell_length_b 4.44
_cell_length_c 5.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 80.649
_exptl_crystal_density_diffrn  4.941
_symmetry_space_group_name_H-M 'P m n n'
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   0.0  0.0  0.0
S   0.0  0.203  0.375