data_5000091
_chemical_name_systematic          'Iron sulfide'
_chemical_name_mineral             'Pyrrhotite'
loop_
_publ_author_name
  'King, H E'
  'Prewitt, C T'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_volume                    38
_journal_year                      1982
_journal_page_first                1877
_journal_page_last                 1887
_cell_length_a                     5.716(9)
_cell_length_b                     3.348(4)
_cell_length_c                     5.799(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       111.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  S2-   -2.000
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 c 0.008(2) 0.25 0.206(1) 1.  0 d
  S1    S2-    4 c 0.222(2) 0.25 0.577(2) 1.  0 d