data_[In4Te4S20]
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 [Imma]
_cell_length_a [3.6632]
_cell_length_b [18.8397]
_cell_length_c [10.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [InTeS5]
_chemical_formula_sum '[In4 Te4 S20]'
_cell_volume [708.5318]
_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  0.0000  0.0000  1
  Te  Te1  4  0.0000  0.2500  0.4706  1
  S  S2  8  0.0000  0.0505  0.6432  1
  S  S3  8  0.0000  0.1392  0.1916  1
  S  S4  4  0.0000  0.2500  0.8705  1
]