data_[Na4Ta4Ti2]
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
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.8583]
_cell_length_b [8.8583]
_cell_length_c [2.7733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Na2Ta2Ti]
_chemical_formula_sum '[Na4 Ta4 Ti2]'
_cell_volume [217.6181]
_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  0.1930  0.6930  0.5000  1
  Ta  Ta1  4  0.1022  0.3978  0.0000  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
]