data_[Cu4Ir2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4611]
_cell_length_b [5.3758]
_cell_length_c [8.1949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cu2IrO6]
_chemical_formula_sum '[Cu4 Ir2 O12]'
_cell_volume [196.5255]
_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
[
  Cu  Cu0  4  0.0000  0.5000  0.3160  1
  Ir  Ir1  2  0.0000  0.0000  0.5000  1
  O  O2  8  0.2425  0.1504  0.3365  1
  O  O3  4  0.2005  0.6652  0.5000  1
]