data_Ba3CuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3CuN3
_chemical_formula_sum   'Ba6 Cu2 N6'
_cell_volume   318.1
_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  0.9  0.44  0.42  1.0
  Ba  Ba1  1  0.42  0.5  0.42  1.0
  Ba  Ba2  1  0.75  0.02  0.42  1.0
  Ba  Ba3  1  0.12  0.52  0.26  1.0
  Ba  Ba4  1  0.6  0.46  0.26  1.0
  Ba  Ba5  1  0.27  0.95  0.26  1.0
  Cu  Cu6  1  0.02  0.32  0.26  1.0
  Cu  Cu7  1  0.0  0.64  0.42  1.0
  N  N8  1  0.83  0.03  0.26  1.0
  N  N9  1  0.1  0.77  0.26  1.0
  N  N10  1  0.14  0.16  0.26  1.0
  N  N11  1  0.2  0.93  0.42  1.0
  N  N12  1  0.92  0.2  0.42  1.0
  N  N13  1  0.88  0.8  0.42  1.0

data_Ba3CuN3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.68
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3CuN3
_chemical_formula_sum   'Ba6 Cu2 N6'
_cell_volume   318.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.08  0.41  0.02  1.0
  Ba  Ba1  2  0.08  0.74  0.54  1.0
  Ba  Ba2  2  0.08  0.89  0.96  1.0
  Cu  Cu3  2  0.08  0.99  0.16  1.0
  N  N4  2  0.08  0.19  0.45  1.0
  N  N5  2  0.08  0.87  0.32  1.0
  N  N6  2  0.08  0.91  0.71  1.0

Ba Ba Ba Ba Ba Ba Cu Cu N N N N N N
Ba Ba Ba Ba Ba Ba Cu Cu N N N N N N 0 7 + o o 1 4 o o o 2 8 o o o 2 12 o o o 3 6 o o o 5 11 o o o 5 9 o o o 6 12 - o o 6 10 o o o 7 9 o o o 7 13 - o o 8 10 + o o 8 12 o o o 8 13 o - o 9 11 o o o 9 13 - o o 10 12 - o o 10 11 o - o 11 13 - o o 