data_PPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.01
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPd2Br
_chemical_formula_sum   'P1 Pd2 Br1'
_cell_volume   73.08
_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
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.85  1.0
  Pd  Pd3  1  0.6  0.0  0.0  1.0
  Br  Br0  1  0.6  0.0  0.85  1.0

data_PPd2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.2
_cell_length_b   4.01
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   PPd2Br
_chemical_formula_sum   'P1 Pd2 Br1'
_cell_volume   73.08
_cell_formula_units_Z   1
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
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  -0.0  0.0  0.85  1.0
  Pd  Pd2  1  0.6  0.0  0.0  1.0
  Br  Br3  1  0.6  0.0  0.85  1.0

P Pd Pd Br
P Pd Pd Br 0 1 o o - 2 3 o o - 