data_5000037
_chemical_name_systematic          'Iron persulfide'
_chemical_name_mineral             'Marcasite'
loop_
_publ_author_name
  'Brostigen, G'
  'Kjekshus, A'
  'Romming, C'
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_volume                    27
_journal_year                      1973
_journal_page_first                2791
_journal_page_last                 2796
_cell_length_a                     4.443
_cell_length_b                     5.424
_cell_length_c                     3.386
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       81.6
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.89
_symmetry_space_group_name_H-M     'P n n m'
_symmetry_Int_Tables_number        58
_symmetry_cell_setting             orthorhombic
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_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+   2 a 0. 0. 0. 1.  0 d
  S1    S1-    4 g 0.20052(14) 0.37827(9) 0. 1.  0 d
_refine_ls_R_factor_all            0.0561