data_Ba3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.42
_cell_length_b   11.42
_cell_length_c   11.42
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3N2
_chemical_formula_sum   'Ba24 N16'
_cell_volume   1145.35
_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  1  0.51  0.52  0.09  1.0
  Ba  Ba1  1  0.08  0.07  0.5  1.0
  Ba  Ba2  1  0.51  0.48  0.5  1.0
  Ba  Ba3  1  0.49  0.12  0.5  1.0
  Ba  Ba4  1  0.52  0.09  0.51  1.0
  Ba  Ba5  1  0.08  0.12  0.09  1.0
  Ba  Ba6  1  0.1  0.48  0.09  1.0
  Ba  Ba7  1  0.07  0.5  0.08  1.0
  Ba  Ba8  1  0.49  0.07  0.09  1.0
  Ba  Ba9  1  0.48  0.5  0.51  1.0
  Ba  Ba10  1  0.1  0.52  0.5  1.0
  Ba  Ba11  1  0.12  0.09  0.08  1.0
  Ba  Ba12  1  0.12  0.5  0.49  1.0
  Ba  Ba13  1  0.48  0.09  0.1  1.0
  Ba  Ba14  1  0.07  0.09  0.49  1.0
  Ba  Ba15  1  0.52  0.5  0.1  1.0
  Ba  Ba16  1  0.09  0.51  0.52  1.0
  Ba  Ba17  1  0.5  0.08  0.07  1.0
  Ba  Ba18  1  0.5  0.49  0.12  1.0
  Ba  Ba19  1  0.09  0.1  0.48  1.0
  Ba  Ba20  1  0.09  0.49  0.07  1.0
  Ba  Ba21  1  0.5  0.1  0.52  1.0
  Ba  Ba22  1  0.5  0.51  0.48  1.0
  Ba  Ba23  1  0.09  0.08  0.12  1.0
  N  N24  1  0.59  0.7  0.84  1.0
  N  N25  1  0.0  0.89  0.75  1.0
  N  N26  1  0.59  0.3  0.75  1.0
  N  N27  1  0.7  0.84  0.59  1.0
  N  N28  1  0.0  0.3  0.84  1.0
  N  N29  1  0.89  0.75  0.0  1.0
  N  N30  1  0.3  0.75  0.59  1.0
  N  N31  1  0.3  0.84  0.0  1.0
  N  N32  1  0.84  0.59  0.7  1.0
  N  N33  1  0.75  0.0  0.89  1.0
  N  N34  1  0.75  0.59  0.3  1.0
  N  N35  1  0.84  0.0  0.3  1.0
  N  N36  1  0.3  0.3  0.3  1.0
  N  N37  1  0.3  0.7  0.3  1.0
  N  N38  1  0.3  0.3  0.7  1.0
  N  N39  1  0.7  0.3  0.3  1.0

data_Ba3N2
_symmetry_space_group_name_H-M   R3
_cell_length_a   18.64
_cell_length_b   18.64
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ba3N2
_chemical_formula_sum   'Ba72 N48'
_cell_volume   3436.06
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  9  0.01  0.02  0.5  1.0
  Ba  Ba1  9  0.02  0.01  0.09  1.0
  Ba  Ba2  9  0.05  0.52  0.04  1.0
  Ba  Ba3  9  0.06  0.54  0.04  1.0
  Ba  Ba4  9  0.08  0.55  0.04  1.0
  Ba  Ba5  9  0.18  0.8  0.88  1.0
  Ba  Ba6  9  0.19  0.39  0.88  1.0
  Ba  Ba7  9  0.2  0.41  0.89  1.0
  N  N8  9  0.01  0.88  0.88  1.0
  N  N9  9  0.05  0.79  0.55  1.0
  N  N10  9  0.13  0.01  0.71  1.0
  N  N11  9  0.13  0.42  0.71  1.0
  N  N12  9  0.2  0.39  0.1  1.0
  N  N13  3  0.0  0.0  0.3  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba N N N N N N N N N N N N N N N N