data_Pd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   121.83
_cell_angle_beta   121.83
_cell_angle_gamma   86.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2Br
_chemical_formula_sum   'Pd4 Br2'
_cell_volume   116.55
_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  1.0  0.69  0.0  1.0
  Pd  Pd3  1  0.69  1.0  0.02  1.0
  Pd  Pd4  1  0.69  1.0  0.0  1.0
  Pd  Pd5  1  0.0  0.69  0.02  1.0
  Br  Br0  1  0.0  0.0  0.03  1.0
  Br  Br1  1  0.0  0.0  0.01  1.0

data_Pd2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   133.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pd2Br
_chemical_formula_sum   'Pd8 Br4'
_cell_volume   233.1
_cell_formula_units_Z   4
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
  Pd  Pd0  4  0.15  0.15  0.33  1.0
  Pd  Pd1  4  0.15  0.15  0.31  1.0
  Br  Br2  2  0.0  0.0  0.01  1.0
  Br  Br3  2  0.0  0.0  0.03  1.0

Pd Pd Pd Pd Br Br