data_Ba3NiIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   14.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NiIr2O9
_chemical_formula_sum   'Ba6 Ni2 Ir4 O18'
_cell_volume   421.6
_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  0.0  0.0  0.76  1.0
  Ba  Ba1  1  0.0  0.0  0.59  1.0
  Ba  Ba2  1  0.91  0.68  0.98  1.0
  Ba  Ba3  1  0.0  0.36  0.15  1.0
  Ba  Ba4  1  0.0  0.36  0.37  1.0
  Ba  Ba5  1  0.91  0.68  0.2  1.0
  Ni  Ni6  1  0.0  0.0  0.18  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0
  Ir  Ir8  1  0.91  0.68  0.47  1.0
  Ir  Ir9  1  0.0  0.36  0.29  1.0
  Ir  Ir10  1  0.0  0.36  0.88  1.0
  Ir  Ir11  1  0.91  0.68  0.06  1.0
  O  O12  1  0.28  0.47  0.76  1.0
  O  O13  1  0.0  0.94  0.59  1.0
  O  O14  1  0.36  0.58  0.59  1.0
  O  O15  1  0.55  0.47  0.76  1.0
  O  O16  1  0.91  0.11  0.76  1.0
  O  O17  1  0.64  0.58  0.59  1.0
  O  O18  1  0.5  0.87  0.16  1.0
  O  O19  1  0.0  0.73  0.99  1.0
  O  O20  1  0.59  0.18  0.99  1.0
  O  O21  1  0.32  0.87  0.16  1.0
  O  O22  1  0.91  0.31  0.16  1.0
  O  O23  1  0.41  0.18  0.19  1.0
  O  O24  1  0.0  0.73  0.19  1.0
  O  O25  1  0.41  0.18  0.99  1.0
  O  O26  1  0.59  0.18  0.19  1.0
  O  O27  1  0.32  0.87  0.36  1.0
  O  O28  1  0.5  0.87  0.36  1.0
  O  O29  1  0.91  0.31  0.36  1.0

data_Ba3NiIr2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   14.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NiIr2O9
_chemical_formula_sum   'Ba6 Ni2 Ir4 O18'
_cell_volume   421.6
_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  0.0  0.0  0.59  1.0
  Ba  Ba1  1  0.0  0.0  0.76  1.0
  Ba  Ba2  1  0.0  0.36  0.15  1.0
  Ba  Ba3  1  0.0  0.36  0.37  1.0
  Ba  Ba4  1  0.91  0.68  0.2  1.0
  Ba  Ba5  1  0.91  0.68  0.98  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.18  1.0
  Ir  Ir8  1  0.0  0.36  0.29  1.0
  Ir  Ir9  1  0.0  0.36  0.88  1.0
  Ir  Ir10  1  0.91  0.68  0.06  1.0
  Ir  Ir11  1  0.91  0.68  0.47  1.0
  O  O12  1  0.0  0.73  0.19  1.0
  O  O13  1  0.0  0.73  0.99  1.0
  O  O14  1  0.0  0.94  0.59  1.0
  O  O15  1  0.28  0.47  0.76  1.0
  O  O16  1  0.32  0.87  0.16  1.0
  O  O17  1  0.32  0.87  0.36  1.0
  O  O18  1  0.36  0.58  0.59  1.0
  O  O19  1  0.41  0.18  0.19  1.0
  O  O20  1  0.41  0.18  0.99  1.0
  O  O21  1  0.5  0.87  0.16  1.0
  O  O22  1  0.5  0.87  0.36  1.0
  O  O23  1  0.55  0.47  0.76  1.0
  O  O24  1  0.59  0.18  0.19  1.0
  O  O25  1  0.59  0.18  0.99  1.0
  O  O26  1  0.64  0.58  0.59  1.0
  O  O27  1  0.91  0.11  0.76  1.0
  O  O28  1  0.91  0.31  0.16  1.0
  O  O29  1  0.91  0.31  0.36  1.0

Ba Ba Ba Ba Ba Ba Ni Ni Ir Ir Ir Ir O O O O O O O O O O O O O O O O O O
Ba Ba Ba Ba Ba Ba Ni Ni Ir Ir Ir Ir O O O O O O O O O O O O O O O O O O 0 16 - o o 0 10 o o o 1 13 o - o 1 8 - - o 2 19 + o o 2 7 + + + 2 10 + o o 2 11 o o + 3 22 - o o 4 29 - o o 4 8 - o o 4 9 o o o 5 24 + o o 5 6 + + o 6 24 o - o 7 19 o - - 7 11 - - o 7 10 o o - 8 17 o o o 8 13 + o o 8 29 o o o 8 27 + o o 9 29 - o o 10 20 - o o 10 19 o o o 10 16 - o o 10 12 o o o 11 19 + o - 12 15 o o o 14 17 o o o 18 21 o o o 20 25 o o o 23 26 o o o 27 28 o o o 