data_Zr2PdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.92
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdPb
_chemical_formula_sum   'Zr2 Pd1 Pb1'
_cell_volume   87.44
_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  Zr2  1  0.71  0.96  0.37  1.0
  Zr  Zr3  1  0.0  0.0  0.63  1.0
  Pd  Pd1  1  0.0  0.0  0.03  1.0
  Pb  Pb0  1  0.71  0.96  0.29  1.0

data_Zr2PdPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.92
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdPb
_chemical_formula_sum   'Zr2 Pd1 Pb1'
_cell_volume   87.44
_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  Zr0  1  0.0  0.0  0.63  1.0
  Zr  Zr1  1  0.71  0.96  0.37  1.0
  Pd  Pd2  1  0.0  0.0  0.03  1.0
  Pb  Pb3  1  0.71  0.96  0.29  1.0

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