data_[Ca2Nb2Ir2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.8881]
_cell_length_b [4.8881]
_cell_length_c [9.5862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [CaNbIrO6]
_chemical_formula_sum '[Ca2 Nb2 Ir2 O12]'
_cell_volume [229.0471]
_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  0.0000  0.0000  0.0046  1.0
  Nb  Nb1  2  0.0000  0.0000  0.6699  1.0
  Ir  Ir2  2  0.0000  0.0000  0.3306  1.0
  O  O3  4  0.1733  0.8267  0.4955  1.0
  O  O4  4  0.2117  0.7883  0.1906  1.0
  O  O5  4  0.2174  0.7826  0.8114  1.0
]