data_Sr2CaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.82
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   124.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaIrO6
_chemical_formula_sum   'Sr4 Ca2 Ir2 O12'
_cell_volume   274.75
_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  Sr16  1  0.02  0.73  0.14  1.0
  Sr  Sr17  1  0.25  0.64  0.11  1.0
  Sr  Sr18  1  0.85  0.18  0.06  1.0
  Sr  Sr19  1  0.09  0.09  0.02  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.16  0.91  0.08  1.0
  Ir  Ir2  1  0.89  0.91  0.0  1.0
  Ir  Ir3  1  0.05  0.0  0.08  1.0
  O  O4  1  0.72  0.1  0.81  1.0
  O  O5  1  0.36  0.38  0.75  1.0
  O  O6  1  0.7  0.05  0.29  1.0
  O  O7  1  0.57  0.14  0.95  1.0
  O  O8  1  0.91  0.3  0.5  1.0
  O  O9  1  0.55  0.19  0.43  1.0
  O  O10  1  0.56  0.64  0.73  1.0
  O  O11  1  0.2  0.53  0.67  1.0
  O  O12  1  0.54  0.69  0.21  1.0
  O  O13  1  0.4  0.78  0.87  1.0
  O  O14  1  0.75  0.44  0.42  1.0
  O  O15  1  0.38  0.73  0.35  1.0

data_Sr2CaIrO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.78
_cell_length_b   5.82
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaIrO6
_chemical_formula_sum   'Sr4 Ca2 Ir2 O12'
_cell_volume   274.75
_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  0.06  0.91  0.98  1.0
  Sr  Sr1  1  0.15  0.36  0.89  1.0
  Sr  Sr2  1  0.8  0.82  0.94  1.0
  Sr  Sr3  1  0.88  0.27  0.86  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.08  0.09  0.92  1.0
  Ir  Ir6  1  0.89  0.09  -0.0  1.0
  Ir  Ir7  1  0.97  0.0  0.92  1.0
  O  O8  1  0.03  0.27  0.65  1.0
  O  O9  1  0.12  0.81  0.57  1.0
  O  O10  1  0.33  0.31  0.79  1.0
  O  O11  1  0.33  0.56  0.58  1.0
  O  O12  1  0.41  0.95  0.71  1.0
  O  O13  1  0.41  0.7  0.5  1.0
  O  O14  1  0.53  0.47  0.33  1.0
  O  O15  1  0.53  0.22  0.13  1.0
  O  O16  1  0.61  0.62  0.25  1.0
  O  O17  1  0.61  0.86  0.05  1.0
  O  O18  1  0.83  0.36  0.27  1.0
  O  O19  1  0.91  0.9  0.19  1.0

Sr Sr Sr Sr Ca Ca Ir Ir O O O O O O O O O O O O
Sr Sr Sr Sr Ca Ca Ir Ir O O O O O O O O O O O O 0 6 - o o 0 1 o o o 0 7 o + o 0 5 o o o 0 19 o o o 1 5 o o o 1 16 o o o 1 19 o o o 2 11 o o - 2 7 + o o 2 4 + o o 2 3 + o o 2 6 o - o 2 8 o o - 3 4 o o o 3 8 - o - 4 7 o o o 4 5 o - o 4 6 - - o 4 8 - o - 5 7 o + o 6 7 + + o 6 8 o + - 6 17 o o - 8 11 o o o 9 15 o o o 9 14 o o o 9 17 o o o 10 16 o - o 10 13 o o o 10 18 o o o 10 12 o o o 11 17 o - o 12 18 o o o 12 13 o o o 13 18 o o o 14 15 o o o 14 17 o o o 15 17 o o o 16 19 o o o 18 19 o o o 