data_[Ca6Ir2O12F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3792]
_cell_length_b [6.6049]
_cell_length_c [4.7107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ir(O3F)2]
_chemical_formula_sum '[Ca6 Ir2 O12 F4]'
_cell_volume [354.0417]
_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  4  0.2500  0.2500  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.0000  1
  Ir  Ir2  2  0.0000  0.0000  0.5000  1
  O  O3  8  0.0662  0.2070  0.2701  1
  O  O4  4  0.1425  0.0000  0.7183  1
  F  F5  4  0.1645  0.5000  0.7435  1
]