data_Ba3(IrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74
_cell_length_b   7.74
_cell_length_c   5.83
_cell_angle_alpha   93.14
_cell_angle_beta   93.14
_cell_angle_gamma   77.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3(IrN2)2
_chemical_formula_sum   'Ba6 Ir4 N8'
_cell_volume   340.58
_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  0.46  0.38  0.35  1.0
  Ba  Ba1  1  0.39  0.38  0.56  1.0
  Ba  Ba2  1  0.19  0.62  0.47  1.0
  Ba  Ba3  1  0.26  0.62  0.25  1.0
  Ba  Ba4  1  0.72  0.85  0.36  1.0
  Ba  Ba5  1  0.93  0.15  0.45  1.0
  Ir  Ir6  1  0.94  0.86  0.38  1.0
  Ir  Ir7  1  0.5  0.86  0.34  1.0
  Ir  Ir8  1  0.71  0.14  0.43  1.0
  Ir  Ir9  1  0.15  0.14  0.47  1.0
  N  N10  1  0.22  0.01  0.22  1.0
  N  N11  1  0.22  0.01  0.51  1.0
  N  N12  1  0.43  0.99  0.6  1.0
  N  N13  1  0.43  0.99  0.31  1.0
  N  N14  1  0.47  0.5  0.28  1.0
  N  N15  1  0.97  0.5  0.44  1.0
  N  N16  1  0.18  0.5  0.53  1.0
  N  N17  1  0.68  0.5  0.38  1.0

data_Ba3(IrN2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.83
_cell_length_b   7.74
_cell_length_c   7.74
_cell_angle_alpha   77.68
_cell_angle_beta   86.86
_cell_angle_gamma   86.86
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3(IrN2)2
_chemical_formula_sum   'Ba6 Ir4 N8'
_cell_volume   340.58
_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  0.05  0.9  0.85  1.0
  Ba  Ba1  2  0.06  0.64  0.38  1.0
  Ba  Ba2  2  0.15  0.43  0.62  1.0
  Ir  Ir3  2  0.03  0.12  0.86  1.0
  Ir  Ir4  2  0.07  0.68  0.86  1.0
  N  N5  2  0.03  0.85  0.5  1.0
  N  N6  2  0.1  0.6  0.99  1.0
  N  N7  2  0.12  0.65  0.5  1.0
  N  N8  2  0.19  0.4  0.01  1.0

Ba Ba Ba Ba Ba Ba Ir Ir Ir Ir N N N N N N N N
Ba Ba Ba Ba Ba Ba Ir Ir Ir Ir N N N N N N N N 0 14 o o o 0 1 o o o 2 16 o o o 2 3 o o o 4 7 o o o 4 6 o o o 5 8 o o o 5 9 + o o 7 13 o o o 7 12 o o o 9 11 o o o 9 10 o o o 10 13 o - o 10 11 o o o 11 12 o - o 12 13 o o o 14 17 o o o 15 16 + o o 