data_[In6Fe2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [20.7657]
_cell_length_b [3.8442]
_cell_length_c [13.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [In3FeS3]
_chemical_formula_sum '[In6 Fe2 S6]'
_cell_volume [1088.6716]
_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
[
  In  In0  4  0.3612  0.0000  0.1957  1
  In  In1  2  0.5000  0.0000  0.9539  1
  Fe  Fe2  2  0.5000  0.0000  0.6668  1
  S  S3  4  0.4129  0.0000  0.5691  1
  S  S4  2  0.5000  0.0000  0.2644  1
]