data_[Ca8Co12B16Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.3639]
_cell_length_b [9.3676]
_cell_length_c [10.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2Co3(B2Ir)2]
_chemical_formula_sum '[Ca8 Co12 B16 Ir8]'
_cell_volume [545.8709]
_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  8  0.0000  0.0000  0.1441  1
  Co  Co1  8  0.2500  0.2500  0.2500  1
  Co  Co2  4  0.0000  0.0000  0.5000  1
  B  B3  16  0.0000  0.1557  0.3638  1
  Ir  Ir4  8  0.2500  0.2500  0.0000  1
]