data_[Ti24Se12]
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 [Pnnm]
_cell_length_a [11.7331]
_cell_length_b [14.5049]
_cell_length_c [3.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ti2Se]
_chemical_formula_sum '[Ti24 Se12]'
_cell_volume [585.4197]
_cell_formula_units_Z [12]
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  0.0294  0.3918  0.5000  1
  Ti  Ti1  4  0.0850  0.9242  0.5000  1
  Ti  Ti2  4  0.0909  0.7606  0.0000  1
  Ti  Ti3  4  0.1136  0.0735  0.0000  1
  Ti  Ti4  4  0.1432  0.5204  0.0000  1
  Ti  Ti5  4  0.1875  0.2950  0.0000  1
  Se  Se6  4  0.0680  0.2056  0.5000  1
  Se  Se7  4  0.1873  0.6501  0.5000  1
  Se  Se8  4  0.2447  0.9140  0.0000  1
]