data_MoPd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   148.31
_cell_angle_beta   128.09
_cell_angle_gamma   62.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPd2Pb
_chemical_formula_sum   'Mo1 Pd2 Pb1'
_cell_volume   71.03
_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
  Mo  Mo0  1  0.0  0.0  0.81  1.0
  Pd  Pd2  1  0.0  0.0  0.01  1.0
  Pd  Pd3  1  0.0  0.44  0.39  1.0
  Pb  Pb1  1  0.52  0.0  0.34  1.0

data_MoPd2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.88
_cell_length_c   5.58
_cell_angle_alpha   115.96
_cell_angle_beta   105.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPd2Pb
_chemical_formula_sum   'Mo1 Pd2 Pb1'
_cell_volume   71.03
_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
  Mo  Mo0  1  0.19  0.19  0.19  1.0
  Pd  Pd1  1  0.61  0.05  0.05  1.0
  Pd  Pd2  1  0.99  0.99  0.99  1.0
  Pb  Pb3  1  0.18  0.66  0.18  1.0

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