data_[Ti16Se8]
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 [C2/m]
_cell_length_a [13.8997]
_cell_length_b [3.4361]
_cell_length_c [9.1724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Se]
_chemical_formula_sum '[Ti16 Se8]'
_cell_volume [438.0462]
_cell_formula_units_Z [8]
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  4  0.0860  0.0000  0.4204  1.0
  Ti  Ti1  4  0.0918  0.5000  0.6618  1.0
  Ti  Ti2  4  0.2151  0.0000  0.1263  1.0
  Ti  Ti3  4  0.2461  0.5000  0.3830  1.0
  Se  Se4  4  0.0836  0.5000  0.2065  1.0
  Se  Se5  4  0.1450  0.0000  0.8635  1.0
]