data_PdBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   3.9
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   107.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdBr3
_chemical_formula_sum   'Pd1 Br3'
_cell_volume   97.8
_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  0.3  0.0  0.87  1.0
  Br  Br0  1  0.25  0.95  0.05  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.36  0.95  0.69  1.0

data_PdBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.37
_cell_length_c   6.0
_cell_angle_alpha   107.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdBr3
_chemical_formula_sum   'Pd1 Br3'
_cell_volume   97.8
_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  Pd0  1  0.0  0.7  0.13  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.05  0.64  0.31  1.0
  Br  Br3  1  0.05  0.75  0.95  1.0

Pd Br Br Br