data_[Ca12Ge12Ir4]
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 [Cmcm]
_cell_length_a [4.2339]
_cell_length_b [10.7777]
_cell_length_c [13.6447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Ge3Ir]
_chemical_formula_sum '[Ca12 Ge12 Ir4]'
_cell_volume [622.6276]
_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  0.2197  0.6006  1
  Ca  Ca1  4  0.0000  0.4953  0.2500  1
  Ge  Ge2  8  0.0000  0.0661  0.0908  1
  Ge  Ge3  4  0.0000  0.2072  0.2500  1
  Ir  Ir4  4  0.0000  0.5000  0.0000  1
]