data_Pd3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3Br
_chemical_formula_sum   'Pd6 Br2'
_cell_volume   144.59
_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
  Pd  Pd2  1  0.38  0.43  0.86  1.0
  Pd  Pd3  1  0.38  0.57  0.95  1.0
  Pd  Pd4  1  0.34  0.94  0.86  1.0
  Pd  Pd5  1  0.41  0.06  0.95  1.0
  Pd  Pd6  1  0.34  0.06  0.95  1.0
  Pd  Pd7  1  0.41  0.94  0.86  1.0
  Br  Br0  1  0.38  0.4  0.86  1.0
  Br  Br1  1  0.38  0.6  0.95  1.0

data_Pd3Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.82
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   117.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pd3Br
_chemical_formula_sum   'Pd6 Br2'
_cell_volume   144.59
_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
  Pd  Pd0  2  0.45  0.03  0.94  1.0
  Pd  Pd1  2  0.45  0.0  0.43  1.0
  Pd  Pd2  2  0.45  0.97  0.94  1.0
  Br  Br3  2  0.45  0.0  0.4  1.0

Pd Pd Pd Pd Pd Pd Br Br