data_[Ti9Te3S24]
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 [R-3m]
_cell_length_a [7.0986]
_cell_length_b [7.0986]
_cell_length_c [20.0946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti3TeS8]
_chemical_formula_sum '[Ti9 Te3 S24]'
_cell_volume [876.9159]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.0000  1
  Te  Te1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0159  0.5080  0.2627  1
  S  S3  6  0.0000  0.0000  0.2648  1
]