data_[Ti6P2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.2116]
_cell_length_b [7.2116]
_cell_length_c [5.9027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti3PCl3]
_chemical_formula_sum '[Ti6 P2 Cl6]'
_cell_volume [265.8555]
_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  3  0.0000  0.5000  0.0000  1
  Ti  Ti1  2  0.3333  0.6667  0.3589  1
  Ti  Ti2  1  0.0000  0.0000  0.5000  1
  P  P3  2  0.3333  0.6667  0.7613  1
  Cl  Cl4  6  0.1545  0.3090  0.2316  1
]