data_[In2Fe3S6]
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 [P3m1]
_cell_length_a [3.7605]
_cell_length_b [3.7605]
_cell_length_c [19.6913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [In2(FeS2)3]
_chemical_formula_sum '[In2 Fe3 S6]'
_cell_volume [241.1530]
_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
[
  In  In0  1  0.3333  0.6667  0.5811  1
  In  In1  1  0.6667  0.3333  0.9454  1
  Fe  Fe2  1  0.0000  0.0000  0.2292  1
  Fe  Fe3  1  0.0000  0.0000  0.7762  1
  Fe  Fe4  1  0.6667  0.3333  0.3032  1
  S  S5  1  0.0000  0.0000  0.0084  1
  S  S6  1  0.0000  0.0000  0.3375  1
  S  S7  1  0.0000  0.0000  0.6655  1
  S  S8  1  0.6667  0.3333  0.1948  1
  S  S9  1  0.6667  0.3333  0.5141  1
  S  S10  1  0.6667  0.3333  0.8202  1
]