data_[Ti2Se2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3875]
_cell_length_b [3.6376]
_cell_length_c [6.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiSeBr]
_chemical_formula_sum '[Ti2 Se2 Br2]'
_cell_volume [159.0590]
_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  0.2058  0.2500  0.4921  1
  Se  Se1  2  0.0803  0.7500  0.2612  1
  Br  Br2  2  0.4199  0.7500  0.7100  1
]