data_[Ba4B4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8706]
_cell_length_b [19.7837]
_cell_length_c [5.2066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaBN3]
_chemical_formula_sum '[Ba4 B4 N12]'
_cell_volume [295.6829]
_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  0.1059  0.7500  1
  B  B1  4  0.0000  0.4676  0.7500  1
  N  N2  4  0.0000  0.0450  0.2500  1
  N  N3  4  0.0000  0.2110  0.2500  1
  N  N4  4  0.0000  0.2688  0.2500  1
]