data_[Fe6As6S2]
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 [Cm]
_cell_length_a [5.7409]
_cell_length_b [6.6738]
_cell_length_c [18.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3As3S]
_chemical_formula_sum '[Fe6 As6 S2]'
_cell_volume [706.8458]
_cell_formula_units_Z [2]
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  0.4714  0.2989  0.4526  1
  Fe  Fe1  2  0.1546  0.5000  0.5242  1
  As  As2  4  0.4729  0.2920  0.5897  1
  As  As3  2  0.2720  0.0000  0.4884  1
  S  S4  2  0.1973  0.5000  0.4028  1
]