data_[Ti8Te6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9102]
_cell_length_b [7.1555]
_cell_length_c [7.2479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti4Te3S]
_chemical_formula_sum '[Ti8 Te6 S2]'
_cell_volume [358.3779]
_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
[
  Ti  Ti0  4  0.2410  0.2130  0.2931  1
  Ti  Ti1  2  0.0000  0.1265  0.9935  1
  Ti  Ti2  2  0.0000  0.8603  0.3384  1
  Te  Te3  4  0.2419  0.5854  0.4635  1
  Te  Te4  2  0.0000  0.0856  0.6233  1
  S  S5  2  0.0000  0.7957  0.0165  1
]