data_Mo2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   18.75
_cell_angle_beta   18.75
_cell_angle_gamma   18.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2PdBr
_chemical_formula_sum   'Mo2 Pd1 Br1'
_cell_volume   65.99
_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  0.88  1.0
  Mo  Mo2  1  0.0  0.0  0.66  1.0
  Pd  Pd3  1  0.0  0.0  0.27  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mo2PdBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   100.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mo2PdBr
_chemical_formula_sum   'Mo4 Pd2 Br2'
_cell_volume   131.99
_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  0.12  1.0
  Mo  Mo1  2  0.0  0.0  0.34  1.0
  Pd  Pd2  2  0.0  0.0  0.73  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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