data_Ba6Ga5N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.78
_cell_length_b   14.78
_cell_length_c   14.78
_cell_angle_alpha   31.16
_cell_angle_beta   31.16
_cell_angle_gamma   31.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Ga5N
_chemical_formula_sum   'Ba12 Ga10 N2'
_cell_volume   766.29
_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  0.48  0.76  0.55  1.0
  Ba  Ba1  1  0.7  0.54  0.55  1.0
  Ba  Ba2  1  0.82  0.71  0.55  1.0
  Ba  Ba3  1  0.79  0.58  0.57  1.0
  Ba  Ba4  1  0.74  0.76  0.57  1.0
  Ba  Ba5  1  0.48  0.66  0.57  1.0
  Ba  Ba6  1  0.52  0.34  0.58  1.0
  Ba  Ba7  1  0.26  0.24  0.58  1.0
  Ba  Ba8  1  0.21  0.42  0.58  1.0
  Ba  Ba9  1  0.18  0.29  0.59  1.0
  Ba  Ba10  1  0.3  0.46  0.59  1.0
  Ba  Ba11  1  0.52  0.24  0.59  1.0
  Ga  Ga12  1  0.0  0.0  0.83  1.0
  Ga  Ga13  1  0.2  0.39  0.61  1.0
  Ga  Ga14  1  0.61  0.0  0.61  1.0
  Ga  Ga15  1  0.2  0.61  0.61  1.0
  Ga  Ga16  1  0.0  0.0  0.39  1.0
  Ga  Ga17  1  0.0  0.0  0.76  1.0
  Ga  Ga18  1  0.8  0.39  0.54  1.0
  Ga  Ga19  1  0.39  0.0  0.54  1.0
  Ga  Ga20  1  0.8  0.61  0.54  1.0
  Ga  Ga21  1  0.0  0.0  0.31  1.0
  N  N22  1  0.0  0.0  0.07  1.0
  N  N23  1  0.0  0.0  0.0  1.0

data_Ba6Ga5N
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   14.78
_cell_angle_alpha   74.42
_cell_angle_beta   74.42
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Ga5N
_chemical_formula_sum   'Ba12 Ga10 N2'
_cell_volume   766.29
_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  0.24  0.45  0.79  1.0
  Ba  Ba1  1  0.24  0.43  0.06  1.0
  Ba  Ba2  1  0.29  0.45  0.08  1.0
  Ba  Ba3  1  0.34  0.43  0.71  1.0
  Ba  Ba4  1  0.42  0.43  0.94  1.0
  Ba  Ba5  1  0.46  0.45  0.79  1.0
  Ba  Ba6  1  0.54  0.41  0.35  1.0
  Ba  Ba7  1  0.58  0.42  0.21  1.0
  Ba  Ba8  1  0.66  0.42  0.44  1.0
  Ba  Ba9  1  0.71  0.41  0.06  1.0
  Ba  Ba10  1  0.76  0.42  0.09  1.0
  Ba  Ba11  1  0.76  0.41  0.36  1.0
  Ga  Ga12  1  0.0  0.17  0.83  1.0
  Ga  Ga13  1  0.0  0.24  0.76  1.0
  Ga  Ga14  1  0.0  0.39  0.22  1.0
  Ga  Ga15  1  0.0  0.46  0.93  1.0
  Ga  Ga16  1  0.0  0.61  0.39  1.0
  Ga  Ga17  1  0.0  0.69  0.31  1.0
  Ga  Ga18  1  0.39  0.39  0.41  1.0
  Ga  Ga19  1  0.39  0.46  0.95  1.0
  Ga  Ga20  1  0.61  0.39  0.2  1.0
  Ga  Ga21  1  0.61  0.46  0.73  1.0
  N  N22  1  0.0  0.0  0.0  1.0
  N  N23  1  0.0  0.93  0.07  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga N N
Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga N N 0 5 o o o 0 19 o + o 1 18 o o o 2 4 o o o 2 14 o + o 3 20 o o o 4 14 o + o 4 19 o + o 6 11 o o o 7 9 o o o 7 14 o o o 7 19 o o o 8 13 o o o 9 19 o o o 10 15 o o o 11 14 o o o 12 17 o o o 12 19 o o o 14 21 + o o 16 21 o o o 22 23 o o o 