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 [4.4142]
_cell_length_b [8.9456]
_cell_length_c [16.0805]
_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 [634.9842]
_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  0.2558  0.0000  1.0
  Ca  Ca1  4  0.0000  0.5000  0.2054  1.0
  Ge  Ge2  8  0.0000  0.1512  0.1986  1.0
  Ge  Ge3  4  0.0000  0.0000  0.4210  1.0
  Ge  Ge4  4  0.0000  0.5000  0.4187  1.0
  Ir  Ir5  8  0.0000  0.2490  0.3525  1.0
]