data_BPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.17
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   91.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPd2Br
_chemical_formula_sum   'B1 Pd2 Br1'
_cell_volume   74.96
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.92  0.59  0.02  1.0
  Pd  Pd3  1  0.84  0.59  0.03  1.0
  Br  Br1  1  0.88  0.0  0.02  1.0

data_BPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.91
_cell_length_c   6.05
_cell_angle_alpha   91.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPd2Br
_chemical_formula_sum   'B1 Pd2 Br1'
_cell_volume   74.96
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.41  0.08  0.98  1.0
  Pd  Pd2  1  0.41  0.16  0.97  1.0
  Br  Br3  1  0.0  0.12  0.98  1.0

B Pd Pd Br