data_MoPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPd2
_chemical_formula_sum   'Mo2 Pd4'
_cell_volume   91.47
_cell_formula_units_Z   2
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  0.17  0.39  0.13  1.0
  Mo  Mo1  1  0.17  0.61  0.38  1.0
  Pd  Pd2  1  0.79  0.83  0.13  1.0
  Pd  Pd3  1  0.56  0.17  0.38  1.0
  Pd  Pd4  1  0.56  0.83  0.13  1.0
  Pd  Pd5  1  0.79  0.17  0.38  1.0

data_MoPd2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.5
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   119.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoPd2
_chemical_formula_sum   'Mo2 Pd4'
_cell_volume   91.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.37  0.0  0.39  1.0
  Pd  Pd1  2  0.37  0.39  0.83  1.0
  Pd  Pd2  2  0.37  0.61  0.83  1.0

Mo Mo Pd Pd Pd Pd
Mo Mo Pd Pd Pd Pd 0 1 o o o 2 4 o o o 3 5 o o o 