data_[Ca2Cu1Ir1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [P-1]
_cell_length_a [5.2058]
_cell_length_b [5.2417]
_cell_length_c [5.7069]
_cell_angle_alpha [116.5117]
_cell_angle_beta [116.1425]
_cell_angle_gamma [90.0868]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2CuIrO6]
_chemical_formula_sum '[Ca2 Cu1 Ir1 O6]'
_cell_volume [121.2262]
_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  2  0.2312  0.7169  0.4474  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Ir  Ir2  1  0.5000  0.5000  0.0000  1.0
  O  O3  2  0.1729  0.6826  0.9869  1.0
  O  O4  2  0.2449  0.2119  0.5746  1.0
  O  O5  2  0.3681  0.2696  0.1410  1.0
]