data_[Ti2Sb2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6014]
_cell_length_b [3.5702]
_cell_length_c [6.3567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiSbS4]
_chemical_formula_sum '[Ti2 Sb2 S8]'
_cell_volume [299.4517]
_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  2  0.0000  0.5000  0.5000  1
  Sb  Sb1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1054  0.0000  0.4473  1
  S  S3  4  0.1106  0.5000  0.9191  1
]