data_[Ac36Er3Ir21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Er  1.2400  1.7500  1.0300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.4437]
_cell_length_b [15.4437]
_cell_length_c [10.5068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ac12ErIr7]
_chemical_formula_sum '[Ac36 Er3 Ir21]'
_cell_volume [2170.2286]
_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
[
  Ac  Ac0  18  0.0250  0.4416  0.6589  1
  Ac  Ac1  18  0.0452  0.8780  0.3224  1
  Er  Er2  3  0.0000  0.0000  0.0000  1
  Ir  Ir3  18  0.0454  0.8654  0.8412  1
  Ir  Ir4  3  0.0000  0.0000  0.5000  1
]