data_[Ac12Cu4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1625]
_cell_length_b [4.5133]
_cell_length_c [10.2753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac3CuIr]
_chemical_formula_sum '[Ac12 Cu4 Ir4]'
_cell_volume [683.7858]
_cell_formula_units_Z [4]
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  4  0.0359  0.0000  0.7898  1
  Ac  Ac1  4  0.1422  0.5000  0.4909  1
  Ac  Ac2  4  0.1686  0.5000  0.1141  1
  Cu  Cu3  4  0.1852  0.5000  0.8035  1
  Ir  Ir4  4  0.1687  0.0000  0.3059  1
]