data_[Ba2Ca2Nd2Nb2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P-1]
_cell_length_a [5.9567]
_cell_length_b [6.0404]
_cell_length_c [8.5086]
_cell_angle_alpha [89.3919]
_cell_angle_beta [89.3325]
_cell_angle_gamma [89.9450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCaNdNbO6]
_chemical_formula_sum '[Ba2 Ca2 Nd2 Nb2 O12]'
_cell_volume [306.1080]
_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
[
  Ba  Ba0  2  0.0050  0.0348  0.7491  1.0
  Ca  Ca1  2  0.4895  0.5416  0.7452  1.0
  Nd  Nd2  1  0.0000  0.5000  0.5000  1.0
  Nd  Nd3  1  0.5000  0.0000  0.0000  1.0
  Nb  Nb4  1  0.0000  0.5000  0.0000  1.0
  Nb  Nb5  1  0.5000  0.0000  0.5000  1.0
  O  O6  2  0.1134  0.5028  0.2284  1.0
  O  O7  2  0.1885  0.7712  0.9580  1.0
  O  O8  2  0.2253  0.8113  0.5300  1.0
  O  O9  2  0.2727  0.3151  0.9352  1.0
  O  O10  2  0.3234  0.2814  0.5592  1.0
  O  O11  2  0.4309  0.0635  0.2704  1.0
]