data_B2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   130.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PdBr
_chemical_formula_sum   'B2 Pd1 Br1'
_cell_volume   63.26
_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  0.46  0.0  0.95  1.0
  B  B1  1  0.46  0.0  0.81  1.0
  Pd  Pd3  1  0.0  0.0  0.38  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_B2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.52
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PdBr
_chemical_formula_sum   'B2 Pd1 Br1'
_cell_volume   63.26
_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  0.46  0.81  1.0
  B  B1  1  0.0  0.46  0.95  1.0
  Pd  Pd2  1  0.0  0.0  0.38  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

B B Pd Br
B B Pd Br 0 1 o o o 0 2 + o + 0 2 o o + 0 3 + o + 0 3 o o + 1 2 + o o 1 2 o o o 1 3 o o + 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 