data_[Ca4Ac12Pb12]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5062]
_cell_length_b [13.9984]
_cell_length_c [8.4631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(AcPb)3]
_chemical_formula_sum '[Ca4 Ac12 Pb12]'
_cell_volume [1126.1144]
_cell_formula_units_Z [4]
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  0.2219  0.5000  0.0993  1
  Ac  Ac1  4  0.0000  0.1540  0.5000  1
  Ac  Ac2  4  0.0000  0.2257  0.0000  1
  Ac  Ac3  4  0.1298  0.5000  0.6463  1
  Pb  Pb4  8  0.1697  0.3292  0.3176  1
  Pb  Pb5  4  0.0583  0.0000  0.1827  1
]