data_[Ca3Ac36Au21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.8712]
_cell_length_b [15.8712]
_cell_length_c [10.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaAc12Au7]
_chemical_formula_sum '[Ca3 Ac36 Au21]'
_cell_volume [2330.6758]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Ac  Ac1  18  0.0275  0.5923  0.6650  1
  Ac  Ac2  18  0.0544  0.1900  0.3424  1
  Au  Au3  18  0.0501  0.1746  0.8267  1
  Au  Au4  3  0.0000  0.0000  0.5000  1
]