data_PdBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   7.89
_cell_angle_alpha   27.06
_cell_angle_beta   27.06
_cell_angle_gamma   27.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdBrCl2
_chemical_formula_sum   'Pd1 Br1 Cl2'
_cell_volume   89.76
_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
  Pd  Pd3  1  0.0  0.0  0.4  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.66  1.0
  Cl  Cl2  1  0.0  0.0  0.14  1.0

data_PdBrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   3.69
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PdBrCl2
_chemical_formula_sum   'Pd2 Br2 Cl4'
_cell_volume   179.52
_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
  Pd  Pd0  2  0.0  0.0  0.6  1.0
  Br  Br1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.34  1.0
  Cl  Cl3  2  0.0  0.0  0.86  1.0

Pd Br Cl Cl
Pd Br Cl Cl 0 3 o o o 0 2 o o o 1 3 o o o 