data_[In12Sn4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5768]
_cell_length_b [14.0073]
_cell_length_c [6.5163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3SnS6]
_chemical_formula_sum '[In12 Sn4 S24]'
_cell_volume [965.4027]
_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  8  0.1917  0.0825  0.5046  1
  In  In1  4  0.0000  0.4221  0.6446  1
  Sn  Sn2  4  0.0000  0.2072  0.9759  1
  S  S3  8  0.1611  0.4541  0.3227  1
  S  S4  8  0.1671  0.2927  0.7959  1
  S  S5  4  0.0000  0.0514  0.8025  1
  S  S6  4  0.0000  0.1936  0.3451  1
]