data_[Ca4Ac2Al4]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4809]
_cell_length_b [4.4130]
_cell_length_c [6.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2AcAl2]
_chemical_formula_sum '[Ca4 Ac2 Al4]'
_cell_volume [333.8478]
_cell_formula_units_Z [2]
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  4  0.1477  0.5000  0.5775  1
  Ac  Ac1  2  0.0000  0.0000  0.0000  1
  Al  Al2  4  0.2185  0.5000  0.0938  1
]