data_[In2Te2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4962]
_cell_length_b [3.7142]
_cell_length_c [6.5223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InTeS4]
_chemical_formula_sum '[In2 Te2 S8]'
_cell_volume [319.1387]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1.0
  Te  Te1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1110  0.0000  0.4305  1.0
  S  S3  4  0.1177  0.5000  0.9503  1.0
]