data_[In12As4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5758]
_cell_length_b [10.6732]
_cell_length_c [12.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3AsS6]
_chemical_formula_sum '[In12 As4 S24]'
_cell_volume [1404.0822]
_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  0.1640  0.1234  0.5732  1
  In  In1  4  0.0000  0.4118  0.5611  1
  As  As2  4  0.0000  0.2071  0.8004  1
  S  S3  8  0.1630  0.3041  0.7094  1
  S  S4  8  0.1737  0.4709  0.9698  1
  S  S5  4  0.0000  0.0185  0.7026  1
  S  S6  4  0.0000  0.2116  0.4458  1
]