data_[Ac4Pb20S28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1897]
_cell_length_b [13.9391]
_cell_length_c [24.3989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AcPb5S7]
_chemical_formula_sum '[Ac4 Pb20 S28]'
_cell_volume [1424.9171]
_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
[
  Ac  Ac0  4  0.0000  0.2907  0.2583  1
  Pb  Pb1  4  0.0000  0.0255  0.3502  1
  Pb  Pb2  4  0.0000  0.0466  0.1502  1
  Pb  Pb3  4  0.0000  0.2212  0.5763  1
  Pb  Pb4  4  0.0000  0.2401  0.9239  1
  Pb  Pb5  4  0.0000  0.4926  0.5020  1
  S  S6  4  0.0000  0.0606  0.7479  1
  S  S7  4  0.0000  0.1256  0.4640  1
  S  S8  4  0.0000  0.1438  0.0382  1
  S  S9  4  0.0000  0.3054  0.6814  1
  S  S10  4  0.0000  0.3277  0.8212  1
  S  S11  4  0.0000  0.3845  0.3796  1
  S  S12  4  0.0000  0.4170  0.1068  1
]