data_[Ca8Ge16Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4073]
_cell_length_b [8.9520]
_cell_length_c [16.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaGe2Ir]
_chemical_formula_sum '[Ca8 Ge16 Ir8]'
_cell_volume [632.3212]
_cell_formula_units_Z [8]
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  0.0000  0.2054  1
  Ca  Ca1  4  0.0000  0.2437  0.0000  1
  Ge  Ge2  8  0.0000  0.3489  0.1984  1
  Ge  Ge3  4  0.0000  0.0000  0.4183  1
  Ge  Ge4  4  0.0000  0.5000  0.4207  1
  Ir  Ir5  8  0.0000  0.2508  0.3524  1
]