data_[Ba4Ca8P24N48]
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
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.0165]
_cell_length_b [10.0165]
_cell_length_c [10.0165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [BaCa2(PN2)6]
_chemical_formula_sum '[Ba4 Ca8 P24 N48]'
_cell_volume [1004.9541]
_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  4  0.0000  0.0000  0.0000  1
  Ca  Ca1  8  0.1249  0.6249  0.8751  1
  P  P2  24  0.1195  0.1899  0.3467  1
  N  N3  24  0.0070  0.0885  0.2849  1
  N  N4  24  0.1211  0.1655  0.7689  1
]