data_[Na10Ti2Se10]
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 [13.6145]
_cell_length_b [5.5756]
_cell_length_c [8.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5TiSe5]
_chemical_formula_sum '[Na10 Ti2 Se10]'
_cell_volume [584.0925]
_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
[
  Na  Na0  4  0.1810  0.5000  0.8581  1
  Na  Na1  4  0.1979  0.5000  0.3207  1
  Na  Na2  2  0.0000  0.0000  0.5000  1
  Ti  Ti3  2  0.0000  0.0000  0.0000  1
  Se  Se4  4  0.1344  0.0000  0.8417  1
  Se  Se5  4  0.1457  0.0000  0.2987  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]