data_[Ba8Ni8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.7868]
_cell_length_b [11.2498]
_cell_length_c [7.6965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaNiN2]
_chemical_formula_sum '[Ba8 Ni8 N16]'
_cell_volume [501.0413]
_cell_formula_units_Z [8]
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  0.0000  0.1609  0.5664  1
  Ni  Ni1  8  0.0000  0.0561  0.1399  1
  N  N2  8  0.0000  0.1097  0.9109  1
  N  N3  8  0.2500  0.1113  0.2500  1
]