data_[Ca9Ac18Y3]
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
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [21.6795]
_cell_length_b [21.6795]
_cell_length_c [4.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Ac6Y]
_chemical_formula_sum '[Ca9 Ac18 Y3]'
_cell_volume [1669.0774]
_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  9  0.1451  0.0726  0.9912  1
  Ac  Ac1  9  0.0942  0.1884  0.5370  1
  Ac  Ac2  9  0.1786  0.3573  0.0893  1
  Y  Y3  3  0.0000  0.0000  0.4865  1
]