data_Hf2ScPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScPb
_chemical_formula_sum   'Hf2 Sc1 Pb1'
_cell_volume   93.2
_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
  Hf  Hf0  1  0.87  0.87  0.1  1.0
  Hf  Hf1  1  0.0  0.0  0.58  1.0
  Sc  Sc3  1  0.0  0.0  0.98  1.0
  Pb  Pb2  1  0.87  0.87  0.3  1.0

data_Hf2ScPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ScPb
_chemical_formula_sum   'Hf4 Sc2 Pb2'
_cell_volume   186.4
_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
  Hf  Hf0  2  0.0  0.0  0.58  1.0
  Hf  Hf1  2  0.37  0.5  0.1  1.0
  Sc  Sc2  2  0.0  0.0  0.98  1.0
  Pb  Pb3  2  0.37  0.5  0.3  1.0

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