data_[Ca4Ga20Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0598]
_cell_length_b [8.9920]
_cell_length_c [8.7812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaGa5Ir3]
_chemical_formula_sum '[Ca4 Ga20 Ir12]'
_cell_volume [743.0109]
_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  0.2393  0.5000  0.9360  1
  Ga  Ga1  8  0.0151  0.7299  0.3453  1
  Ga  Ga2  4  0.0000  0.2779  0.0000  1
  Ga  Ga3  4  0.1984  0.0000  0.6737  1
  Ga  Ga4  4  0.2405  0.0000  0.3869  1
  Ir  Ir5  4  0.0044  0.0000  0.3212  1
  Ir  Ir6  4  0.0609  0.5000  0.2201  1
  Ir  Ir7  2  0.0000  0.0000  0.0000  1
  Ir  Ir8  2  0.0000  0.5000  0.5000  1
]