data_[Al3Hg3Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8976]
_cell_length_b [2.8976]
_cell_length_c [26.7200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlHgIr2]
_chemical_formula_sum '[Al3 Hg3 Ir6]'
_cell_volume [194.2881]
_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
[
  Al  Al0  3  0.0000  0.0000  0.5077  1
  Hg  Hg1  3  0.0000  0.0000  0.7515  1
  Ir  Ir2  3  0.0000  0.0000  0.2466  1
  Ir  Ir3  3  0.0000  0.0000  0.9943  1
]