data_[Ca2Ga9Ir6]
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 [P6/mmm]
_cell_length_a [5.5652]
_cell_length_b [5.5652]
_cell_length_c [11.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ca2(Ga3Ir2)3]
_chemical_formula_sum '[Ca2 Ga9 Ir6]'
_cell_volume [321.6710]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.3324  1
  Ga  Ga1  6  0.0000  0.5000  0.1624  1
  Ga  Ga2  3  0.0000  0.5000  0.5000  1
  Ir  Ir3  4  0.3333  0.6667  0.6709  1
  Ir  Ir4  2  0.3333  0.6667  0.0000  1
]