data_ZrAl2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Pb
_chemical_formula_sum   'Zr1 Al2 Pb1'
_cell_volume   84.06
_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
  Zr  Zr3  1  0.0  0.0  0.79  1.0
  Al  Al0  1  0.84  0.84  0.07  1.0
  Al  Al1  1  0.0  0.0  0.43  1.0
  Pb  Pb2  1  0.84  0.84  0.02  1.0

data_ZrAl2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAl2Pb
_chemical_formula_sum   'Zr2 Al4 Pb2'
_cell_volume   168.12
_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
  Zr  Zr0  2  0.0  0.0  0.79  1.0
  Al  Al1  2  0.0  0.0  0.43  1.0
  Al  Al2  2  0.34  0.5  0.07  1.0
  Pb  Pb3  2  0.34  0.5  0.02  1.0

Zr Al Al Pb
Zr Al Al Pb 0 3 - - + 0 1 - - + 0 2 o o o 1 3 o o o 1 2 + + o 2 3 - - o 