data_[In4Sb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3706]
_cell_length_b [4.0246]
_cell_length_c [6.5327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InSbS3]
_chemical_formula_sum '[In4 Sb4 S12]'
_cell_volume [535.0525]
_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
[
  In  In0  4  0.0995  0.0000  0.0599  1.0
  Sb  Sb1  4  0.0895  0.5000  0.5608  1.0
  S  S2  4  0.0156  0.0000  0.7541  1.0
  S  S3  4  0.1586  0.5000  0.8942  1.0
  S  S4  4  0.1623  0.0000  0.4078  1.0
]