data_Sc2SiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   25.93
_cell_angle_beta   25.93
_cell_angle_gamma   25.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiPb
_chemical_formula_sum   'Sc2 Si1 Pb1'
_cell_volume   93.61
_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  Sc1  1  0.0  0.0  0.35  1.0
  Sc  Sc2  1  0.0  0.0  0.47  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.0  0.91  1.0

data_Sc2SiPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   3.69
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2SiPb
_chemical_formula_sum   'Sc4 Si2 Pb2'
_cell_volume   187.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.65  1.0
  Sc  Sc1  2  0.0  0.0  0.53  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  0.0  0.0  0.09  1.0

Sc Sc Si Pb
Sc Sc Si Pb 0 1 o o o 2 3 o o - 