data_Ba3(GaN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   10.57
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3(GaN2)2
_chemical_formula_sum   'Ba12 Ga8 N16'
_cell_volume   664.83
_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  1  0.81  0.64  0.88  1.0
  Ba  Ba1  1  0.55  0.93  0.88  1.0
  Ba  Ba2  1  0.68  0.0  0.95  1.0
  Ba  Ba3  1  0.68  0.28  0.09  1.0
  Ba  Ba4  1  0.81  0.64  0.16  1.0
  Ba  Ba5  1  0.55  0.93  0.16  1.0
  Ba  Ba6  1  0.69  0.64  0.92  1.0
  Ba  Ba7  1  0.43  0.93  0.92  1.0
  Ba  Ba8  1  0.56  0.28  0.99  1.0
  Ba  Ba9  1  0.56  0.0  0.12  1.0
  Ba  Ba10  1  0.69  0.64  0.2  1.0
  Ba  Ba11  1  0.43  0.93  0.2  1.0
  Ga  Ga12  1  0.56  0.0  0.32  1.0
  Ga  Ga13  1  0.02  0.64  0.52  1.0
  Ga  Ga14  1  0.11  0.93  0.52  1.0
  Ga  Ga15  1  0.56  0.28  0.72  1.0
  Ga  Ga16  1  0.68  0.28  0.36  1.0
  Ga  Ga17  1  0.14  0.64  0.56  1.0
  Ga  Ga18  1  0.23  0.93  0.56  1.0
  Ga  Ga19  1  0.68  0.0  0.76  1.0
  N  N20  1  0.25  0.55  0.29  1.0
  N  N21  1  0.87  0.01  0.29  1.0
  N  N22  1  0.12  0.27  0.73  1.0
  N  N23  1  0.0  0.3  0.73  1.0
  N  N24  1  0.12  0.02  0.31  1.0
  N  N25  1  0.0  0.55  0.31  1.0
  N  N26  1  0.25  0.73  0.75  1.0
  N  N27  1  0.87  0.84  0.75  1.0
  N  N28  1  0.37  0.73  0.33  1.0
  N  N29  1  1.0  0.84  0.33  1.0
  N  N30  1  0.24  0.02  0.77  1.0
  N  N31  1  0.12  0.55  0.77  1.0
  N  N32  1  0.24  0.27  0.35  1.0
  N  N33  1  0.12  0.3  0.35  1.0
  N  N34  1  0.37  0.55  0.79  1.0
  N  N35  1  1.0  0.01  0.79  1.0

data_Ba3(GaN2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.24
_cell_length_b   10.08
_cell_length_c   10.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3(GaN2)2
_chemical_formula_sum   'Ba12 Ga8 N16'
_cell_volume   664.83
_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  1  0.19  0.12  0.36  1.0
  Ba  Ba1  1  0.19  0.84  0.36  1.0
  Ba  Ba2  1  0.31  0.08  0.36  1.0
  Ba  Ba3  1  0.31  0.8  0.36  1.0
  Ba  Ba4  1  0.32  0.05  0.0  1.0
  Ba  Ba5  1  0.32  0.91  0.72  1.0
  Ba  Ba6  1  0.44  0.01  0.72  1.0
  Ba  Ba7  1  0.44  0.88  0.0  1.0
  Ba  Ba8  1  0.45  0.12  0.07  1.0
  Ba  Ba9  1  0.45  0.84  0.07  1.0
  Ba  Ba10  1  0.57  0.08  0.07  1.0
  Ba  Ba11  1  0.57  0.8  0.07  1.0
  Ga  Ga12  1  0.32  0.24  0.0  1.0
  Ga  Ga13  1  0.32  0.64  0.72  1.0
  Ga  Ga14  1  0.44  0.28  0.72  1.0
  Ga  Ga15  1  0.44  0.68  0.0  1.0
  Ga  Ga16  1  0.77  0.44  0.07  1.0
  Ga  Ga17  1  0.86  0.44  0.36  1.0
  Ga  Ga18  1  0.89  0.48  0.07  1.0
  Ga  Ga19  1  0.98  0.48  0.36  1.0
  N  N20  1  0.0  0.21  0.99  1.0
  N  N21  1  0.0  0.67  0.16  1.0
  N  N22  1  0.13  0.25  0.16  1.0
  N  N23  1  0.13  0.71  0.99  1.0
  N  N24  1  0.63  0.21  0.45  1.0
  N  N25  1  0.63  0.67  0.27  1.0
  N  N26  1  0.75  0.25  0.27  1.0
  N  N27  1  0.75  0.71  0.45  1.0
  N  N28  1  0.76  0.23  0.98  1.0
  N  N29  1  0.76  0.65  0.73  1.0
  N  N30  1  0.88  0.23  0.45  1.0
  N  N31  1  0.88  0.65  0.7  1.0
  N  N32  1  0.88  0.27  0.73  1.0
  N  N33  1  0.88  0.69  0.98  1.0
  N  N34  1  1.0  0.27  0.7  1.0
  N  N35  1  1.0  0.69  0.45  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ga Ga Ga Ga Ga Ga Ga Ga N N N N N N N N N N N N N N N N
Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ga Ga Ga Ga Ga Ga Ga Ga N N N N N N N N N N N N N N N N 0 6 o o o 0 27 o o o 1 7 o o o 1 2 o + o 1 19 o + o 2 19 o o o 3 8 o o - 3 16 o o o 4 10 o o o 5 11 o o o 5 9 o + o 5 12 o + o 8 15 o o o 9 12 o o o 10 28 o o o 11 12 o + o 11 28 o o o 12 21 o o o 12 16 o o o 13 17 o o o 14 18 o o o 14 29 - o o 15 22 o o o 15 34 o o o 15 19 o o o 15 23 + o o 16 32 o o o 16 21 o o o 16 33 + o o 17 26 o o o 19 27 o - o 19 35 o o o 20 25 o o o 20 28 o o o 21 24 + o o 21 29 o - o 22 23 o o o 24 29 - - o 26 31 o o o 26 34 o o o 27 35 o + o 28 29 - o o 30 35 - o o 31 34 o o o 32 33 o o o 