data_[Na3Ti1Se3]
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 [Pmm2]
_cell_length_a [3.8033]
_cell_length_b [20.4234]
_cell_length_c [7.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Na3TiSe3]
_chemical_formula_sum '[Na3 Ti1 Se3]'
_cell_volume [586.6820]
_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  2  0.0000  0.1328  0.2010  1
  Na  Na1  1  0.5000  0.0000  0.6268  1
  Ti  Ti2  1  0.0000  0.0000  0.0302  1
  Se  Se3  2  0.5000  0.0847  0.9426  1
  Se  Se4  1  0.0000  0.0000  0.3499  1
]