data_SrCa3IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.72
_cell_angle_alpha   90.87
_cell_angle_beta   90.87
_cell_angle_gamma   91.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa3IrO6
_chemical_formula_sum   'Sr2 Ca6 Ir2 O12'
_cell_volume   299.94
_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
  Sr  Sr0  1  0.47  0.65  0.81  1.0
  Sr  Sr1  1  0.69  0.65  0.91  1.0
  Ca  Ca2  1  0.58  0.61  0.36  1.0
  Ca  Ca3  1  0.65  0.39  0.0  1.0
  Ca  Ca4  1  0.58  0.06  0.36  1.0
  Ca  Ca5  1  0.58  0.32  0.42  1.0
  Ca  Ca6  1  0.65  0.95  0.0  1.0
  Ca  Ca7  1  0.58  0.32  0.3  1.0
  Ir  Ir8  1  0.24  0.41  0.03  1.0
  Ir  Ir9  1  0.92  0.41  0.69  1.0
  O  O10  1  0.17  0.57  0.36  1.0
  O  O11  1  0.21  0.8  0.09  1.0
  O  O12  1  0.75  0.24  0.52  1.0
  O  O13  1  0.18  0.41  0.07  1.0
  O  O14  1  0.81  0.74  0.21  1.0
  O  O15  1  0.09  0.26  0.44  1.0
  O  O16  1  0.98  0.41  0.65  1.0
  O  O17  1  0.07  0.26  0.28  1.0
  O  O18  1  0.35  0.74  0.51  1.0
  O  O19  1  0.99  0.57  0.36  1.0
  O  O20  1  0.41  0.24  0.2  1.0
  O  O21  1  0.95  0.8  0.63  1.0

data_SrCa3IrO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.72
_cell_angle_alpha   90.87
_cell_angle_beta   90.87
_cell_angle_gamma   91.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa3IrO6
_chemical_formula_sum   'Sr2 Ca6 Ir2 O12'
_cell_volume   299.94
_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
  Sr  Sr0  1  0.47  0.65  0.81  1.0
  Sr  Sr1  1  0.69  0.65  0.91  1.0
  Ca  Ca2  1  0.58  0.32  0.42  1.0
  Ca  Ca3  1  0.58  0.06  0.36  1.0
  Ca  Ca4  1  0.58  0.61  0.36  1.0
  Ca  Ca5  1  0.58  0.32  0.3  1.0
  Ca  Ca6  1  0.65  0.39  0.0  1.0
  Ca  Ca7  1  0.65  0.95  0.0  1.0
  Ir  Ir8  1  0.24  0.41  0.03  1.0
  Ir  Ir9  1  0.92  0.41  0.69  1.0
  O  O10  1  0.07  0.26  0.28  1.0
  O  O11  1  0.09  0.26  0.44  1.0
  O  O12  1  0.17  0.57  0.36  1.0
  O  O13  1  0.18  0.41  0.07  1.0
  O  O14  1  0.21  0.8  0.09  1.0
  O  O15  1  0.35  0.74  0.51  1.0
  O  O16  1  0.41  0.24  0.2  1.0
  O  O17  1  0.75  0.24  0.52  1.0
  O  O18  1  0.81  0.74  0.21  1.0
  O  O19  1  0.95  0.8  0.63  1.0
  O  O20  1  0.98  0.41  0.65  1.0
  O  O21  1  0.99  0.57  0.36  1.0

Sr Sr Ca Ca Ca Ca Ca Ca Ir Ir O O O O O O O O O O O O