data_[Ca6Ac12Ge6Pd36]
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
  Ge  2.0100  1.2500  0.7700
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5764]
_cell_length_b [6.5764]
_cell_length_c [37.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaAc2GePd6]
_chemical_formula_sum '[Ca6 Ac12 Ge6 Pd36]'
_cell_volume [1414.8328]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.4220  1
  Ac  Ac1  6  0.0000  0.0000  0.1230  1
  Ac  Ac2  6  0.0000  0.0000  0.2869  1
  Ge  Ge3  3  -0.0000  -0.0000  0.5000  1
  Ge  Ge4  3  0.0000  0.0000  0.0000  1
  Pd  Pd5  18  0.0515  0.5257  0.3061  1
  Pd  Pd6  18  0.0577  0.5289  0.8630  1
]