data_[Ac3Sc1Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0355]
_cell_length_b [5.0355]
_cell_length_c [19.7351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ac3ScPb12]
_chemical_formula_sum '[Ac3 Sc1 Pb12]'
_cell_volume [500.3985]
_cell_formula_units_Z [1]
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
[
  Ac  Ac0  2  0.0000  0.0000  0.2417  1
  Ac  Ac1  1  0.0000  0.0000  0.5000  1
  Sc  Sc2  1  0.0000  0.0000  0.0000  1
  Pb  Pb3  4  0.0000  0.5000  0.1119  1
  Pb  Pb4  4  0.0000  0.5000  0.3707  1
  Pb  Pb5  2  0.5000  0.5000  0.2425  1
  Pb  Pb6  1  0.5000  0.5000  0.0000  1
  Pb  Pb7  1  0.5000  0.5000  0.5000  1
]