data_BaNaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   11.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaN
_chemical_formula_sum   'Ba2 Na2 N2'
_cell_volume   160.61
_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  1  0.0  0.0  0.77  1.0
  Ba  Ba1  1  0.0  0.0  0.12  1.0
  Na  Na2  1  0.03  0.17  0.08  1.0
  Na  Na3  1  0.0  0.34  0.44  1.0
  N  N4  1  0.0  0.34  0.97  1.0
  N  N5  1  0.03  0.17  0.32  1.0

data_BaNaN
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   11.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaN
_chemical_formula_sum   'Ba2 Na2 N2'
_cell_volume   160.61
_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  1  0.0  0.0  0.12  1.0
  Ba  Ba1  1  0.0  0.0  0.77  1.0
  Na  Na2  1  0.0  0.34  0.44  1.0
  Na  Na3  1  0.03  0.17  0.08  1.0
  N  N4  1  0.0  0.34  0.97  1.0
  N  N5  1  0.03  0.17  0.32  1.0

Ba Ba Na Na N N
Ba Ba Na Na N N 0 4 o o o 1 2 o o o 2 4 o o - 3 5 o o o 