data_Mo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Pd
_chemical_formula_sum   'Mo8 Pd4'
_cell_volume   230.74
_cell_formula_units_Z   4
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  0.64  0.7  0.5  1.0
  Mo  Mo1  1  0.64  0.5  0.43  1.0
  Mo  Mo2  1  0.43  0.64  0.5  1.0
  Mo  Mo3  1  0.43  0.43  0.43  1.0
  Mo  Mo4  1  0.7  0.7  0.7  1.0
  Mo  Mo5  1  0.7  0.5  0.64  1.0
  Mo  Mo6  1  0.5  0.64  0.7  1.0
  Mo  Mo7  1  0.5  0.43  0.64  1.0
  Pd  Pd8  1  0.0  0.0  0.0  1.0
  Pd  Pd9  1  0.0  0.07  0.07  1.0
  Pd  Pd10  1  0.07  0.0  0.07  1.0
  Pd  Pd11  1  0.07  0.07  0.0  1.0

data_Mo2Pd
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Mo2Pd
_chemical_formula_sum   'Mo24 Pd12'
_cell_volume   692.23
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.02  0.12  0.61  1.0
  Mo  Mo1  9  0.12  0.09  0.52  1.0
  Mo  Mo2  3  0.0  0.0  0.43  1.0
  Mo  Mo3  3  0.0  0.0  0.7  1.0
  Pd  Pd4  9  0.02  0.04  0.04  1.0
  Pd  Pd5  3  0.0  0.0  0.0  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Pd Pd Pd Pd
Mo Mo Mo Mo Mo Mo Mo Mo Pd Pd Pd Pd 0 6 o o o 0 2 o o o 0 1 o o o 0 5 o o o 0 4 o o o 1 7 o o o 1 3 o o o 1 2 o o o 1 5 o o o 2 3 o o o 2 7 o o o 2 6 o o o 3 7 o o o 4 6 o o o 4 5 o o o 5 7 o o o 5 6 o o o 6 7 o o o 8 11 o o o 8 10 o o o 8 9 o o o 9 10 o o o 9 11 o o o 10 11 o o o 