data_[Na6Ta6Ni9]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3067]
_cell_length_b [4.3067]
_cell_length_c [20.9576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Na2Ta2Ni3]
_chemical_formula_sum '[Na6 Ta6 Ni9]'
_cell_volume [336.6315]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2457  1
  Na  Na1  3  0.0000  0.0000  0.7563  1
  Ta  Ta2  3  0.0000  0.0000  0.4998  1
  Ta  Ta3  3  0.0000  0.0000  0.9984  1
  Ni  Ni4  3  0.0000  0.0000  0.1211  1
  Ni  Ni5  3  0.0000  0.0000  0.3754  1
  Ni  Ni6  3  0.0000  0.0000  0.6283  1
]