data_B2Pd6Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.36
_cell_length_c   5.44
_cell_angle_alpha   107.93
_cell_angle_beta   94.69
_cell_angle_gamma   91.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Pd6Br
_chemical_formula_sum   'B2 Pd6 Br1'
_cell_volume   139.8
_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
  B  B0  1  0.23  0.47  0.57  1.0
  B  B1  1  0.21  0.2  0.58  1.0
  Pd  Pd3  1  0.77  0.41  0.78  1.0
  Pd  Pd4  1  0.66  0.26  0.37  1.0
  Pd  Pd5  1  0.52  0.56  0.15  1.0
  Pd  Pd6  1  0.91  0.11  0.0  1.0
  Pd  Pd7  1  0.43  0.2  0.16  1.0
  Pd  Pd8  1  0.0  0.47  0.99  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_B2Pd6Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   5.36
_cell_length_c   5.44
_cell_angle_alpha   107.93
_cell_angle_beta   94.69
_cell_angle_gamma   91.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Pd6Br
_chemical_formula_sum   'B2 Pd6 Br1'
_cell_volume   139.8
_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
  B  B0  1  0.21  0.2  0.58  1.0
  B  B1  1  0.23  0.47  0.57  1.0
  Pd  Pd2  1  0.0  0.47  0.99  1.0
  Pd  Pd3  1  0.43  0.2  0.16  1.0
  Pd  Pd4  1  0.52  0.56  0.15  1.0
  Pd  Pd5  1  0.66  0.26  0.37  1.0
  Pd  Pd6  1  0.77  0.41  0.78  1.0
  Pd  Pd7  1  0.91  0.11  0.0  1.0
  Br  Br8  1  0.0  0.0  0.0  1.0

B B Pd Pd Pd Pd Pd Pd Br