data_MoPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44
_cell_length_b   9.44
_cell_length_c   9.44
_cell_angle_alpha   17.23
_cell_angle_beta   17.23
_cell_angle_gamma   17.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPd2Au
_chemical_formula_sum   'Mo1 Pd2 Au1'
_cell_volume   64.38
_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  Mo1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.81  1.0
  Pd  Pd3  1  0.0  0.0  0.08  1.0
  Au  Au0  1  0.0  0.0  0.94  1.0

data_MoPd2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   2.83
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   99.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoPd2Au
_chemical_formula_sum   'Mo2 Pd4 Au2'
_cell_volume   128.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  -0.0  0.0  0.19  1.0
  Pd  Pd2  2  0.0  0.0  0.92  1.0
  Au  Au3  2  -0.0  0.0  0.06  1.0

Mo Pd Pd Au
Mo Pd Pd Au 0 3 o o - 0 2 o o o 1 3 o o o 