data_[Ba12Nd4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.5732]
_cell_length_b [11.5724]
_cell_length_c [5.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3NdN3]
_chemical_formula_sum '[Ba12 Nd4 N12]'
_cell_volume [719.5399]
_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
[
  Ba  Ba0  8  0.2397  0.3781  0.7500  1
  Ba  Ba1  4  0.0000  0.1042  0.7500  1
  Nd  Nd2  4  0.0000  0.3347  0.2500  1
  N  N3  8  0.2171  0.3792  0.2500  1
  N  N4  4  0.0000  0.1350  0.2500  1
]