data_[Ti2Br4Cl2]
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 [Cm]
_cell_length_a [13.4221]
_cell_length_b [3.2520]
_cell_length_c [7.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiBr2Cl]
_chemical_formula_sum '[Ti2 Br4 Cl2]'
_cell_volume [268.1947]
_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  0.3922  0.5000  0.4780  1
  Br  Br1  2  0.0383  0.5000  0.7662  1
  Br  Br2  2  0.3972  0.0000  0.2019  1
  Cl  Cl3  2  0.2535  0.0000  0.4671  1
]