data_[Ti2Br2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.4917]
_cell_length_b [7.1429]
_cell_length_c [6.8307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiBrCl3]
_chemical_formula_sum '[Ti2 Br2 Cl6]'
_cell_volume [414.3146]
_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  0.3212  0.2264  1
  Br  Br1  2  0.0000  0.6358  0.1335  1
  Cl  Cl2  4  0.2084  0.1839  0.1081  1
  Cl  Cl3  2  0.0000  0.2982  0.5439  1
]