data_[Ca4Mn2Ir2O12]
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 [P2_1/m]
_cell_length_a [5.3707]
_cell_length_b [7.5604]
_cell_length_c [5.6183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2MnIrO6]
_chemical_formula_sum '[Ca4 Mn2 Ir2 O12]'
_cell_volume [228.0287]
_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  2  0.0098  0.2500  0.5550  1
  Ca  Ca1  2  0.4806  0.2500  0.0696  1
  Mn  Mn2  2  0.5000  0.0000  0.5000  1
  Ir  Ir3  2  0.0000  0.0000  0.0000  1
  O  O4  4  0.1952  0.0533  0.2982  1
  O  O5  4  0.2905  0.0514  0.8081  1
  O  O6  2  0.1137  0.7500  0.0415  1
  O  O7  2  0.4097  0.7500  0.5265  1
]