data_[Na2Ti2Ni2Se6]
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 [P2_1/m]
_cell_length_a [7.9494]
_cell_length_b [3.6406]
_cell_length_c [9.2724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaTiNiSe3]
_chemical_formula_sum '[Na2 Ti2 Ni2 Se6]'
_cell_volume [251.0390]
_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  2  0.2333  0.2500  0.2615  1.0
  Ti  Ti1  2  0.3044  0.7500  0.8275  1.0
  Ni  Ni2  2  0.0886  0.2500  0.5997  1.0
  Se  Se3  2  0.0922  0.2500  0.8565  1.0
  Se  Se4  2  0.2394  0.7500  0.5377  1.0
  Se  Se5  2  0.4462  0.7500  0.1385  1.0
]