data_[Ca3Mn2Ir2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3709]
_cell_length_b [5.5062]
_cell_length_c [7.7082]
_cell_angle_alpha [90.0604]
_cell_angle_beta [90.0706]
_cell_angle_gamma [90.9957]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3Mn2(IrO6)2]
_chemical_formula_sum '[Ca3 Mn2 Ir2 O12]'
_cell_volume [227.9207]
_cell_formula_units_Z [1]
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  0.0094  0.9479  0.2494  1.0
  Ca  Ca1  1  0.4828  0.4448  0.2509  1.0
  Ca  Ca2  1  0.9880  0.0521  0.7509  1.0
  Mn  Mn3  1  0.5013  0.9895  0.5070  1.0
  Mn  Mn4  1  0.9968  0.4995  0.9926  1.0
  Ir  Ir5  1  0.5013  0.9938  0.9936  1.0
  Ir  Ir6  1  0.9974  0.5001  0.5068  1.0
  O  O7  1  0.0919  0.4825  0.7445  1.0
  O  O8  1  0.1971  0.2084  0.4563  1.0
  O  O9  1  0.2076  0.1979  0.0431  1.0
  O  O10  1  0.2855  0.7083  0.4443  1.0
  O  O11  1  0.2932  0.7105  0.0545  1.0
  O  O12  1  0.4094  0.9668  0.7547  1.0
  O  O13  1  0.5830  0.0237  0.2454  1.0
  O  O14  1  0.7010  0.2892  0.9534  1.0
  O  O15  1  0.7088  0.2937  0.5473  1.0
  O  O16  1  0.8053  0.8106  0.9649  1.0
  O  O17  1  0.8165  0.8033  0.5354  1.0
  O  O18  1  0.9087  0.5158  0.2549  1.0
]