data_[Ba12Pr4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.5212]
_cell_length_b [11.6036]
_cell_length_c [5.8628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3PrN3]
_chemical_formula_sum '[Ba12 Pr4 N12]'
_cell_volume [715.7516]
_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  0.2406  0.1231  0.7500  1
  Ba  Ba1  4  0.0000  0.3956  0.7500  1
  Pr  Pr2  4  0.0000  0.1610  0.2500  1
  N  N3  8  0.2207  0.1199  0.2500  1
  N  N4  4  0.0000  0.3612  0.2500  1
]