data_[Na4Ca4Nb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.2371]
_cell_length_b [8.0211]
_cell_length_c [4.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaCaNb]
_chemical_formula_sum '[Na4 Ca4 Nb4]'
_cell_volume [350.9561]
_cell_formula_units_Z [4]
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  0.1039  0.0948  0.8554  1
  Ca  Ca1  4  0.2038  0.3980  0.4541  1
  Nb  Nb2  4  0.0460  0.6989  0.8264  1
]