data_[Na4Ta2Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ta  1.5000  1.4500  0.8200
  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 [6.2544]
_cell_length_b [10.8461]
_cell_length_c [7.6559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ta(TiSe3)2]
_chemical_formula_sum '[Na4 Ta2 Ti4 Se12]'
_cell_volume [499.8720]
_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  0.1655  0.0000  1.0
  Ta  Ta1  2  0.0000  0.0000  0.5000  1.0
  Ti  Ti2  4  0.0000  0.3330  0.5000  1.0
  Se  Se3  8  0.2396  0.1669  0.7129  1.0
  Se  Se4  4  0.2326  0.5000  0.7130  1.0
]