data_[Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.9498]
_cell_length_b [8.4522]
_cell_length_c [6.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TeS3]
_chemical_formula_sum '[Te2 S6]'
_cell_volume [209.4423]
_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
[
  Te  Te0  2  0.2391  0.2500  0.2667  1
  S  S1  2  0.0000  0.0000  0.0000  1
  S  S2  2  0.0522  0.7500  0.4644  1
  S  S3  2  0.3091  0.7500  0.0522  1
]