data_[Fe2As1S3]
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 [Pm]
_cell_length_a [4.6744]
_cell_length_b [3.3201]
_cell_length_c [5.5669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe2AsS3]
_chemical_formula_sum '[Fe2 As1 S3]'
_cell_volume [86.3189]
_cell_formula_units_Z [1]
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  1  0.0106  0.0000  0.9924  1.0
  Fe  Fe1  1  0.4919  0.5000  0.5072  1.0
  As  As2  1  0.6958  0.5000  0.1350  1.0
  S  S3  1  0.2089  0.0000  0.3683  1.0
  S  S4  1  0.3042  0.5000  0.8667  1.0
  S  S5  1  0.7885  0.0000  0.6304  1.0
]