data_[Na1Ti2Se4]
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 [P2/m]
_cell_length_a [6.2062]
_cell_length_b [3.6242]
_cell_length_c [7.6548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na(TiSe2)2]
_chemical_formula_sum '[Na1 Ti2 Se4]'
_cell_volume [165.4500]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  1  0.0000  0.5000  0.5000  1
  Ti  Ti2  1  0.5000  0.0000  0.5000  1
  Se  Se3  2  0.2388  0.0000  0.7083  1
  Se  Se4  2  0.2649  0.5000  0.2902  1
]