data_Sc3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   15.63
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Pb
_chemical_formula_sum   'Sc18 Pb6'
_cell_volume   568.37
_cell_formula_units_Z   6
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
  Sc  Sc6  1  0.65  0.62  0.84  1.0
  Sc  Sc7  1  0.65  0.01  0.84  1.0
  Sc  Sc8  1  0.62  0.82  0.41  1.0
  Sc  Sc9  1  0.68  0.0  0.45  1.0
  Sc  Sc10  1  0.65  0.44  0.03  1.0
  Sc  Sc11  1  0.65  0.2  0.03  1.0
  Sc  Sc12  1  0.0  0.0  0.41  1.0
  Sc  Sc13  1  0.0  0.37  0.1  1.0
  Sc  Sc14  1  0.0  0.26  0.1  1.0
  Sc  Sc15  1  0.55  0.62  0.84  1.0
  Sc  Sc16  1  0.55  0.01  0.84  1.0
  Sc  Sc17  1  0.58  0.82  0.41  1.0
  Sc  Sc18  1  0.52  0.0  0.45  1.0
  Sc  Sc19  1  0.55  0.44  0.03  1.0
  Sc  Sc20  1  0.55  0.2  0.03  1.0
  Sc  Sc21  1  0.1  0.82  0.46  1.0
  Sc  Sc22  1  0.1  0.56  0.77  1.0
  Sc  Sc23  1  0.1  0.08  0.77  1.0
  Pb  Pb0  1  0.0  0.82  0.34  1.0
  Pb  Pb1  1  0.0  0.58  0.75  1.0
  Pb  Pb2  1  0.0  0.05  0.75  1.0
  Pb  Pb3  1  0.1  0.0  0.53  1.0
  Pb  Pb4  1  0.1  0.4  0.12  1.0
  Pb  Pb5  1  0.1  0.24  0.12  1.0

data_Sc3Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.87
_cell_length_b   6.2
_cell_length_c   15.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Pb
_chemical_formula_sum   'Sc18 Pb6'
_cell_volume   568.37
_cell_formula_units_Z   6
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
  Sc  Sc0  1  0.03  0.55  0.2  1.0
  Sc  Sc1  1  0.03  0.55  0.44  1.0
  Sc  Sc2  1  0.03  0.65  0.2  1.0
  Sc  Sc3  1  0.03  0.65  0.44  1.0
  Sc  Sc4  1  0.1  0.0  0.26  1.0
  Sc  Sc5  1  0.1  0.0  0.37  1.0
  Sc  Sc6  1  0.41  0.0  0.0  1.0
  Sc  Sc7  1  0.41  0.58  0.82  1.0
  Sc  Sc8  1  0.41  0.62  0.82  1.0
  Sc  Sc9  1  0.45  0.52  0.0  1.0
  Sc  Sc10  1  0.45  0.68  0.0  1.0
  Sc  Sc11  1  0.46  0.1  0.82  1.0
  Sc  Sc12  1  0.77  0.1  0.08  1.0
  Sc  Sc13  1  0.77  0.1  0.56  1.0
  Sc  Sc14  1  0.84  0.55  0.01  1.0
  Sc  Sc15  1  0.84  0.55  0.62  1.0
  Sc  Sc16  1  0.84  0.65  0.01  1.0
  Sc  Sc17  1  0.84  0.65  0.62  1.0
  Pb  Pb18  1  0.12  0.1  0.24  1.0
  Pb  Pb19  1  0.12  0.1  0.4  1.0
  Pb  Pb20  1  0.34  0.0  0.82  1.0
  Pb  Pb21  1  0.53  0.1  0.0  1.0
  Pb  Pb22  1  0.75  0.0  0.05  1.0
  Pb  Pb23  1  0.75  0.0  0.58  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Pb Pb Pb Pb Pb Pb