data_[Ba20N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8970]
_cell_length_b [9.1634]
_cell_length_c [7.5593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5N2]
_chemical_formula_sum '[Ba20 N8]'
_cell_volume [1370.7923]
_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  0.1017  0.1469  0.9728  1.0
  Ba  Ba1  8  0.1760  0.4289  0.6502  1.0
  Ba  Ba2  4  0.0000  0.4390  0.2500  1.0
  N  N3  8  0.1006  0.4140  0.9258  1.0
]