data_[Ca15Ac6]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2279]
_cell_length_b [6.2279]
_cell_length_c [26.6338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca5Ac2]
_chemical_formula_sum '[Ca15 Ac6]'
_cell_volume [894.6356]
_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  6  0.0000  0.0000  0.2158  1
  Ca  Ca1  6  0.0000  0.0000  0.9284  1
  Ca  Ca2  3  -0.0000  -0.0000  0.5000  1
  Ac  Ac3  6  0.0000  0.0000  0.3589  1
]