data_5000046
_chemical_name_systematic          'Iron arsenic sulfide'
_chemical_name_mineral             'Arsenopyrite'
loop_
_publ_author_name
  'Fuess, H'
  'Kratz, T'
  'Toepel-Schadt, J'
  'Miehe, G'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_volume                    179
_journal_year                      1987
_journal_page_first                335
_journal_page_last                 346
_cell_length_a                     6.5456(7)
_cell_length_b                     9.451(2)
_cell_length_c                     5.6492(8)
_cell_angle_alpha                  90
_cell_angle_beta                   89.84(1)
_cell_angle_gamma                  90
_cell_volume                       349.5
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 1 21/d'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/4+x,3/4+y,1/2-z'
  '3/4-x,1/4-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2-y,-z'
  '3/4+x,1/4+y,1/2-z'
  '1/4-x,3/4-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe0    0.000
  As0    0.000
  S0     0.000
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   Fe0    8 ? 0.2769(1) 0.0042(1) 0.0035(1) 1.  0 d
  As1   As0    8 ? -0.0067(1) 0.1425(1) 0.1286(1) 1.  0 d
  S1    S0     8 ? 0.5081(1) 0.1638(1) 0.1309(2) 1.  0 d