data_[Ca6Ga16Ir6]
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 [Immm]
_cell_length_a [4.2653]
_cell_length_b [9.7820]
_cell_length_c [12.6524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3Ga8Ir3]
_chemical_formula_sum '[Ca6 Ga16 Ir6]'
_cell_volume [527.8919]
_cell_formula_units_Z [2]
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  0.1739  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Ga  Ga2  8  0.0000  0.2880  0.3809  1
  Ga  Ga3  8  0.0000  0.3628  0.1698  1
  Ir  Ir4  4  0.0000  0.2235  0.0000  1
  Ir  Ir5  2  0.0000  0.5000  0.5000  1
]