data_[Na6Sc4Ti2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  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 [6.7261]
_cell_length_b [11.6532]
_cell_length_c [7.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Sc2TiSe6]
_chemical_formula_sum '[Na6 Sc4 Ti2 Se12]'
_cell_volume [547.2581]
_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  0.1687  0.5000  1
  Na  Na1  2  0.0000  0.5000  0.5000  1
  Sc  Sc2  4  0.0000  0.3335  0.0000  1
  Ti  Ti3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2347  0.1625  0.2166  1
  Se  Se5  4  0.2476  0.5000  0.2165  1
]