data_[Fe4As4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7396]
_cell_length_b [5.6717]
_cell_length_c [5.7626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeAsS]
_chemical_formula_sum '[Fe4 As4 S4]'
_cell_volume [173.8396]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Fe  Fe0  4  0.2882  0.5088  0.7969  1.0
  As  As1  4  0.1462  0.1316  0.8713  1.0
  S  S2  4  0.3479  0.6330  0.1767  1.0
]