data_[Ba96P24N40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.4405]
_cell_length_b [17.4405]
_cell_length_c [17.4405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ba12P3N5]
_chemical_formula_sum '[Ba96 P24 N40]'
_cell_volume [5304.8805]
_cell_formula_units_Z [8]
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  96  0.0278  0.0553  0.6516  1
  P  P1  24  0.0000  0.2500  0.1250  1
  N  N2  24  0.0000  0.2500  0.3750  1
  N  N3  16  0.0000  0.0000  0.0000  1
]