data_[Ta1Ti2S2Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3101]
_cell_length_b [3.3101]
_cell_length_c [20.8176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TaTi2(SCl2)2]
_chemical_formula_sum '[Ta1 Ti2 S2 Cl4]'
_cell_volume [197.5286]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.6745  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0169  1.0
  Ti  Ti2  1  0.6667  0.3333  0.3496  1.0
  S  S3  1  0.6667  0.3333  0.5989  1.0
  S  S4  1  0.6667  0.3333  0.7501  1.0
  Cl  Cl5  1  0.0000  0.0000  0.2738  1.0
  Cl  Cl6  1  0.0000  0.0000  0.4248  1.0
  Cl  Cl7  1  0.6667  0.3333  0.0926  1.0
  Cl  Cl8  1  0.6667  0.3333  0.9416  1.0
]