data_[Ba12Sb24N48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.5203]
_cell_length_b [11.5203]
_cell_length_c [11.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(SbN2)2]
_chemical_formula_sum '[Ba12 Sb24 N48]'
_cell_volume [1528.9421]
_cell_formula_units_Z [12]
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  0.1235  0.6235  0.8765  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Sb  Sb2  24  0.1066  0.2034  0.3441  1
  N  N3  24  0.0136  0.0757  0.2676  1
  N  N4  24  0.1277  0.1417  0.7660  1
]