data_[Ta2Ti4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5476]
_cell_length_b [3.2725]
_cell_length_c [6.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta(TiS2)2]
_chemical_formula_sum '[Ta2 Ti4 S8]'
_cell_volume [241.9839]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti1  4  0.2445  0.5000  0.7114  1.0
  S  S2  4  0.1179  0.0000  0.4433  1.0
  S  S3  4  0.1324  0.5000  0.9605  1.0
]