data_[Na6Ti4Ni2Se12]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5182]
_cell_length_b [11.2900]
_cell_length_c [7.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Ti2NiSe6]
_chemical_formula_sum '[Na6 Ti4 Ni2 Se12]'
_cell_volume [509.2944]
_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  0.0000  0.1679  0.5000  1
  Na  Na1  2  0.0000  0.5000  0.5000  1
  Ti  Ti2  4  0.0000  0.3341  0.0000  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2331  0.1650  0.2051  1
  Se  Se5  4  0.2389  0.5000  0.2064  1
]