data_[Ti4Se6]
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 [Pm]
_cell_length_a [18.3018]
_cell_length_b [7.7904]
_cell_length_c [18.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti2Se3]
_chemical_formula_sum '[Ti4 Se6]'
_cell_volume [2259.8465]
_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  0.9351  0.3168  0.4650  1
  Ti  Ti1  1  0.0539  0.0000  0.5681  1
  Ti  Ti2  1  0.9932  0.5000  0.3842  1
  Se  Se3  2  0.0546  0.2222  0.4508  1
  Se  Se4  2  0.9747  0.2260  0.6019  1
  Se  Se5  1  0.1873  0.0000  0.6726  1
  Se  Se6  1  0.8369  0.5000  0.3396  1
]