data_MnPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPbAu2
_chemical_formula_sum   'Mn1 Pb1 Au2'
_cell_volume   82.14
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.95  0.0  0.0  1.0
  Au  Au0  1  0.47  0.12  0.85  1.0
  Au  Au1  1  0.47  0.88  0.85  1.0

data_MnPbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   103.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPbAu2
_chemical_formula_sum   'Mn1 Pb1 Au2'
_cell_volume   82.14
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.95  0.0  1.0
  Au  Au2  1  0.85  0.47  0.12  1.0
  Au  Au3  1  0.85  0.47  0.88  1.0

Mn Pb Au Au
Mn Pb Au Au 0 1 - o o 2 3 o - o 