data_ZrPbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbAu
_chemical_formula_sum   'Zr1 Pb1 Au1'
_cell_volume   68.19
_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  0.0  0.0  0.52  1.0
  Pb  Pb1  1  0.36  0.36  0.02  1.0
  Au  Au0  1  1.0  0.72  0.54  1.0

data_ZrPbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbAu
_chemical_formula_sum   'Zr1 Pb1 Au1'
_cell_volume   68.19
_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  0.52  0.0  0.0  1.0
  Pb  Pb1  1  0.02  0.36  0.36  1.0
  Au  Au2  1  0.54  1.0  0.72  1.0

Zr Pb Au
Zr Pb Au 0 2 - - o 0 1 o o + 0 1 o o o 