data_[Ca4Ir4F20]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3824]
_cell_length_b [6.3140]
_cell_length_c [7.5095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaIrF5]
_chemical_formula_sum '[Ca4 Ir4 F20]'
_cell_volume [368.7240]
_cell_formula_units_Z [4]
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  0.0000  0.4747  0.7500  1
  Ir  Ir1  4  0.0000  0.0000  0.0000  1
  F  F2  8  0.0711  0.3036  0.4929  1
  F  F3  8  0.2303  0.1225  0.1464  1
  F  F4  4  0.0000  0.1075  0.7500  1
]