data_GaPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   6.24
_cell_angle_alpha   104.18
_cell_angle_beta   104.18
_cell_angle_gamma   45.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPb2Au
_chemical_formula_sum   'Ga1 Pb2 Au1'
_cell_volume   104.99
_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
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.5  0.0  0.58  1.0
  Pb  Pb3  1  0.99  0.0  0.44  1.0
  Au  Au0  1  0.74  0.0  0.01  1.0

data_GaPb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.95
_cell_length_c   6.24
_cell_angle_alpha   104.18
_cell_angle_beta   90.0
_cell_angle_gamma   112.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPb2Au
_chemical_formula_sum   'Ga1 Pb2 Au1'
_cell_volume   104.99
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.01  0.56  1.0
  Pb  Pb2  1  0.0  0.5  0.42  1.0
  Au  Au3  1  0.0  0.26  0.99  1.0

Ga Pb Pb Au
Ga Pb Pb Au 0 3 - o o 0 2 - o o 1 2 - o o 1 2 o o o 1 3 o o + 2 3 o o o 