data_[Ca3Ac36Sm18]
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
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [16.2820]
_cell_length_b [16.2820]
_cell_length_c [11.2049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(Ac2Sm)6]
_chemical_formula_sum '[Ca3 Ac36 Sm18]'
_cell_volume [2572.4719]
_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  0.0000  0.3828  0.5000  1
  Ac  Ac2  18  0.0772  0.1545  0.2996  1
  Sm  Sm3  18  0.0599  0.5299  0.2282  1
]