data_[Ac36Zr3Ir21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.4359]
_cell_length_b [15.4359]
_cell_length_c [10.3159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ac12ZrIr7]
_chemical_formula_sum '[Ac36 Zr3 Ir21]'
_cell_volume [2128.6535]
_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  0.0181  0.5813  0.6593  1
  Ac  Ac1  18  0.0457  0.1663  0.3160  1
  Zr  Zr2  3  0.0000  0.0000  0.0000  1
  Ir  Ir3  18  0.0456  0.1753  0.8572  1
  Ir  Ir4  3  0.0000  0.0000  0.5000  1
]