data_[Ba24P10N4]
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 [C2/m]
_cell_length_a [17.7821]
_cell_length_b [8.2395]
_cell_length_c [10.2581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba12P5N2]
_chemical_formula_sum '[Ba24 P10 N4]'
_cell_volume [1441.9737]
_cell_formula_units_Z [2]
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  0.1492  0.2509  0.5710  1.0
  Ba  Ba1  8  0.1677  0.2611  0.0887  1.0
  Ba  Ba2  4  0.0005  0.5000  0.1878  1.0
  Ba  Ba3  4  0.0075  0.0000  0.8214  1.0
  P  P4  4  0.1851  0.5000  0.8379  1.0
  P  P5  4  0.1936  0.5000  0.3509  1.0
  P  P6  2  0.0000  0.0000  0.5000  1.0
  N  N7  4  0.0000  0.2476  0.0000  1.0
]