data_[Ti24Te8S8]
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 [C2/c]
_cell_length_a [11.4643]
_cell_length_b [10.0060]
_cell_length_c [6.4235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti3TeS]
_chemical_formula_sum '[Ti24 Te8 S8]'
_cell_volume [736.5713]
_cell_formula_units_Z [8]
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  8  0.1118  0.4399  0.1034  1
  Ti  Ti1  8  0.1181  0.2509  0.4167  1
  Ti  Ti2  8  0.1593  0.1537  0.9362  1
  Te  Te3  4  0.0000  0.0459  0.2500  1
  Te  Te4  4  0.0000  0.3330  0.7500  1
  S  S5  8  0.2435  0.0724  0.5989  1
]