data_[Ac3In36Cu18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.5956]
_cell_length_b [12.5956]
_cell_length_c [9.3774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac(In2Cu)6]
_chemical_formula_sum '[Ac3 In36 Cu18]'
_cell_volume [1288.3864]
_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  3  0.0000  0.0000  0.0000  1
  In  In1  18  0.0000  0.3818  0.5000  1
  In  In2  18  0.0858  0.1716  0.3366  1
  Cu  Cu3  18  0.0323  0.5162  0.2526  1
]