data_Ba3CaIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   14.76
_cell_angle_alpha   90.65
_cell_angle_beta   90.65
_cell_angle_gamma   119.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3CaIr2O9
_chemical_formula_sum   'Ba6 Ca2 Ir4 O18'
_cell_volume   455.46
_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  0.66  0.72  0.48  1.0
  Ba  Ba1  1  0.82  0.72  0.65  1.0
  Ba  Ba2  1  0.74  0.85  0.06  1.0
  Ba  Ba3  1  0.9  0.15  0.69  1.0
  Ba  Ba4  1  0.83  0.28  0.1  1.0
  Ba  Ba5  1  0.98  0.28  0.27  1.0
  Ca  Ca6  1  0.83  0.0  0.38  1.0
  Ca  Ca7  1  0.0  0.0  0.0  1.0
  Ir  Ir8  1  0.99  0.72  0.41  1.0
  Ir  Ir9  1  0.82  0.72  0.97  1.0
  Ir  Ir10  1  0.66  0.28  0.34  1.0
  Ir  Ir11  1  0.82  0.28  0.79  1.0
  O  O12  1  0.36  0.92  0.98  1.0
  O  O13  1  0.45  0.92  0.39  1.0
  O  O14  1  0.28  0.08  0.77  1.0
  O  O15  1  0.2  0.08  0.36  1.0
  O  O16  1  0.13  0.93  0.17  1.0
  O  O17  1  0.68  0.93  0.2  1.0
  O  O18  1  0.52  0.07  0.58  1.0
  O  O19  1  0.96  0.07  0.55  1.0
  O  O20  1  0.75  0.32  0.07  1.0
  O  O21  1  0.06  0.32  0.31  1.0
  O  O22  1  0.9  0.68  0.69  1.0
  O  O23  1  0.58  0.68  0.44  1.0
  O  O24  1  0.74  0.88  0.06  1.0
  O  O25  1  0.9  0.12  0.69  1.0
  O  O26  1  0.13  0.49  0.16  1.0
  O  O27  1  0.35  0.49  0.97  1.0
  O  O28  1  0.52  0.51  0.59  1.0
  O  O29  1  0.29  0.51  0.78  1.0

data_Ba3CaIr2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   14.76
_cell_angle_alpha   90.65
_cell_angle_beta   90.65
_cell_angle_gamma   119.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3CaIr2O9
_chemical_formula_sum   'Ba6 Ca2 Ir4 O18'
_cell_volume   455.46
_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  0.66  0.72  0.48  1.0
  Ba  Ba1  1  0.74  0.85  0.06  1.0
  Ba  Ba2  1  0.82  0.72  0.65  1.0
  Ba  Ba3  1  0.83  0.28  0.1  1.0
  Ba  Ba4  1  0.9  0.15  0.69  1.0
  Ba  Ba5  1  0.98  0.28  0.27  1.0
  Ca  Ca6  1  0.0  0.0  0.0  1.0
  Ca  Ca7  1  0.83  0.0  0.38  1.0
  Ir  Ir8  1  0.66  0.28  0.34  1.0
  Ir  Ir9  1  0.82  0.72  0.97  1.0
  Ir  Ir10  1  0.82  0.28  0.79  1.0
  Ir  Ir11  1  0.99  0.72  0.41  1.0
  O  O12  1  0.06  0.32  0.31  1.0
  O  O13  1  0.13  0.93  0.17  1.0
  O  O14  1  0.13  0.49  0.16  1.0
  O  O15  1  0.2  0.08  0.36  1.0
  O  O16  1  0.28  0.08  0.77  1.0
  O  O17  1  0.29  0.51  0.78  1.0
  O  O18  1  0.35  0.49  0.97  1.0
  O  O19  1  0.36  0.92  0.98  1.0
  O  O20  1  0.45  0.92  0.39  1.0
  O  O21  1  0.52  0.51  0.59  1.0
  O  O22  1  0.52  0.07  0.58  1.0
  O  O23  1  0.58  0.68  0.44  1.0
  O  O24  1  0.68  0.93  0.2  1.0
  O  O25  1  0.74  0.88  0.06  1.0
  O  O26  1  0.75  0.32  0.07  1.0
  O  O27  1  0.9  0.68  0.69  1.0
  O  O28  1  0.9  0.12  0.69  1.0
  O  O29  1  0.96  0.07  0.55  1.0

Ba Ba Ba Ba Ba Ba Ca Ca Ir Ir Ir Ir O O O O O O O O O O O O O O O O O O