data_[Ba2N12]
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 [P2_1/m]
_cell_length_a [5.5278]
_cell_length_b [4.4422]
_cell_length_c [9.8065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaN6]
_chemical_formula_sum '[Ba2 N12]'
_cell_volume [237.7967]
_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  2  0.1706  0.2500  0.2188  1.0
  N  N1  2  0.1409  0.2500  0.9037  1.0
  N  N2  2  0.2212  0.7500  0.4169  1.0
  N  N3  2  0.2565  0.7500  0.5395  1.0
  N  N4  2  0.2919  0.7500  0.6619  1.0
  N  N5  2  0.3510  0.2500  0.8900  1.0
  N  N6  2  0.4402  0.7500  0.1215  1.0
]