data_Sc2BiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BiPb
_chemical_formula_sum   'Sc2 Bi1 Pb1'
_cell_volume   100.97
_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
  Sc  Sc2  1  0.73  0.1  0.74  1.0
  Sc  Sc3  1  0.73  0.9  0.74  1.0
  Bi  Bi0  1  0.46  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.0  1.0

data_Sc2BiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   101.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BiPb
_chemical_formula_sum   'Sc2 Bi1 Pb1'
_cell_volume   100.97
_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
  Sc  Sc0  1  0.74  0.73  0.1  1.0
  Sc  Sc1  1  0.74  0.73  0.9  1.0
  Bi  Bi2  1  0.0  0.46  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.0  1.0

Sc Sc Bi Pb
Sc Sc Bi Pb 0 1 o - o 0 2 o o + 0 3 + o + 1 2 o + + 1 3 + + + 