data_Ca2CoIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.64
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   125.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoIrO6
_chemical_formula_sum   'Ca4 Co2 Ir2 O12'
_cell_volume   236.04
_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
  Ca  Ca0  1  0.79  0.33  0.94  1.0
  Ca  Ca1  1  0.93  0.15  0.92  1.0
  Ca  Ca2  1  0.08  0.48  0.8  1.0
  Ca  Ca3  1  0.22  0.3  0.77  1.0
  Co  Co4  1  0.29  0.82  0.86  1.0
  Co  Co5  1  0.0  0.0  0.0  1.0
  Ir  Ir6  1  0.71  0.82  0.0  1.0
  Ir  Ir7  1  0.01  0.0  0.86  1.0
  O  O8  1  0.81  0.99  0.83  1.0
  O  O9  1  0.49  0.17  0.74  1.0
  O  O10  1  0.52  0.47  0.98  1.0
  O  O11  1  0.2  0.65  0.88  1.0
  O  O12  1  0.41  0.54  0.5  1.0
  O  O13  1  0.31  0.73  0.36  1.0
  O  O14  1  0.7  0.91  0.35  1.0
  O  O15  1  0.6  0.09  0.22  1.0
  O  O16  1  0.73  0.45  0.4  1.0
  O  O17  1  0.99  0.63  0.46  1.0
  O  O18  1  0.02  0.01  0.26  1.0
  O  O19  1  0.28  0.19  0.32  1.0

data_Ca2CoIrO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.64
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoIrO6
_chemical_formula_sum   'Ca4 Co2 Ir2 O12'
_cell_volume   236.04
_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
  Ca  Ca0  1  0.01  0.85  0.08  1.0
  Ca  Ca1  1  0.28  0.52  0.2  1.0
  Ca  Ca2  1  0.45  0.7  0.23  1.0
  Ca  Ca3  1  0.85  0.67  0.06  1.0
  Co  Co4  1  0.0  0.0  0.0  1.0
  Co  Co5  1  0.43  0.18  0.14  1.0
  Ir  Ir6  1  0.15  0.0  0.14  1.0
  Ir  Ir7  1  0.71  0.18  -0.0  1.0
  O  O8  1  0.32  0.35  0.12  1.0
  O  O9  1  0.33  0.55  0.6  1.0
  O  O10  1  0.34  0.09  0.65  1.0
  O  O11  1  0.38  0.91  0.78  1.0
  O  O12  1  0.53  0.37  0.54  1.0
  O  O13  1  0.54  0.53  0.02  1.0
  O  O14  1  0.75  0.83  0.26  1.0
  O  O15  1  0.76  0.99  0.74  1.0
  O  O16  1  0.91  0.46  0.5  1.0
  O  O17  1  0.95  0.27  0.64  1.0
  O  O18  1  0.96  0.81  0.68  1.0
  O  O19  1  0.97  0.01  0.17  1.0

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