data_[Ca8Ga8Ir4]
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/c]
_cell_length_a [9.7781]
_cell_length_b [5.7207]
_cell_length_c [8.0606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2Ga2Ir]
_chemical_formula_sum '[Ca8 Ga8 Ir4]'
_cell_volume [441.6931]
_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  0.1517  0.3868  0.6608  1.0
  Ga  Ga1  8  0.1237  0.1212  0.0015  1.0
  Ir  Ir2  4  0.0000  0.1170  0.2500  1.0
]