data_[Ti4Si2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5471]
_cell_length_b [3.3985]
_cell_length_c [18.8219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2SiSe6]
_chemical_formula_sum '[Ti4 Si2 Se12]'
_cell_volume [1186.3967]
_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  4  0.1552  0.0000  0.5269  1
  Si  Si1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0782  0.5000  0.6015  1
  Se  Se3  4  0.1072  0.5000  0.4301  1
  Se  Se4  4  0.2467  0.5000  0.5791  1
]