data_[Ca4Nd2Nb2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6630]
_cell_length_b [5.9500]
_cell_length_c [9.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ca2NdNbO6]
_chemical_formula_sum '[Ca4 Nd2 Nb2 O12]'
_cell_volume [277.0681]
_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
[
  Ca  Ca0  2  0.2695  0.1941  0.7551  1.0
  Ca  Ca1  2  0.4996  0.2465  0.5004  1.0
  Nd  Nd2  2  0.7287  0.3081  0.2444  1.0
  Nb  Nb3  2  0.9982  0.2488  0.9984  1.0
  O  O4  2  0.1077  0.1930  0.2304  1.0
  O  O5  2  0.2456  0.4677  0.5723  1.0
  O  O6  2  0.3489  0.0747  0.0554  1.0
  O  O7  2  0.6558  0.4286  0.9468  1.0
  O  O8  2  0.7585  0.0378  0.4270  1.0
  O  O9  2  0.8875  0.3075  0.7697  1.0
]