data_[Ti2Se2]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.4072]
_cell_length_b [3.4072]
_cell_length_c [6.8967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiSe]
_chemical_formula_sum '[Ti2 Se2]'
_cell_volume [80.0613]
_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  0.2598  0.7500  0.8805  1.0
  Se  Se1  2  0.2426  0.7500  0.2680  1.0
]