data_[Sr6Ca3Al36Ir9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8168]
_cell_length_b [8.8168]
_cell_length_c [20.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2Ca(Al4Ir)3]
_chemical_formula_sum '[Sr6 Ca3 Al36 Ir9]'
_cell_volume [1389.3646]
_cell_formula_units_Z [3]
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
[
  Sr  Sr0  6  0.0000  0.0000  0.4093  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Al  Al2  18  0.0544  0.5272  0.8285  1
  Al  Al3  18  0.1034  0.5517  0.3872  1
  Ir  Ir4  9  0.0000  0.5000  0.5000  1
]