data_[Na12Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [8.1131]
_cell_length_b [12.6807]
_cell_length_c [7.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3TiSe3]
_chemical_formula_sum '[Na12 Ti4 Se12]'
_cell_volume [740.9371]
_cell_formula_units_Z [4]
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
[
  Na  Na0  4  0.0000  0.1695  0.5000  1.0
  Na  Na1  4  0.0000  0.2596  0.0000  1.0
  Na  Na2  4  0.0968  0.5000  0.3599  1.0
  Ti  Ti3  4  0.1614  0.0000  0.1383  1.0
  Se  Se4  8  0.1933  0.3419  0.7262  1.0
  Se  Se5  4  0.1240  0.0000  0.7962  1.0
]