data_[Ca6Ac18Ge36]
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
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.5313]
_cell_length_b [12.5313]
_cell_length_c [11.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca(AcGe2)3]
_chemical_formula_sum '[Ca6 Ac18 Ge36]'
_cell_volume [1620.8347]
_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  0.0000  1
  Ac  Ac1  18  0.0000  0.4364  0.7500  1
  Ge  Ge2  36  0.0713  0.2205  0.8369  1
]