data_[In4As4S12]
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 [3.7232]
_cell_length_b [19.9609]
_cell_length_c [6.4206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InAsS3]
_chemical_formula_sum '[In4 As4 S12]'
_cell_volume [477.1703]
_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  0.0000  0.3331  0.0038  1.0
  As  As1  4  0.0000  0.1539  0.0036  1.0
  S  S2  4  0.0000  0.0957  0.6850  1.0
  S  S3  4  0.0000  0.2492  0.3535  1.0
  S  S4  4  0.0000  0.4086  0.6600  1.0
]