data_BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   4.3
_cell_angle_alpha   111.0
_cell_angle_beta   111.0
_cell_angle_gamma   32.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPd
_chemical_formula_sum   'B3 Pd3'
_cell_volume   68.13
_cell_formula_units_Z   3
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  0.05  0.0  0.23  1.0
  B  B1  1  0.4  0.0  0.86  1.0
  B  B2  1  0.43  0.0  0.31  1.0
  Pd  Pd3  1  0.01  0.0  0.97  1.0
  Pd  Pd4  1  0.57  0.0  0.94  1.0
  Pd  Pd5  1  0.4  0.0  0.64  1.0

data_BPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.3
_cell_length_c   5.64
_cell_angle_alpha   111.0
_cell_angle_beta   106.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPd
_chemical_formula_sum   'B3 Pd3'
_cell_volume   68.13
_cell_formula_units_Z   3
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  0.23  0.05  1.0
  B  B1  1  0.0  0.31  0.43  1.0
  B  B2  1  0.0  0.86  0.4  1.0
  Pd  Pd3  1  0.0  0.64  0.4  1.0
  Pd  Pd4  1  0.0  0.94  0.57  1.0
  Pd  Pd5  1  0.0  0.97  0.01  1.0

B B B Pd Pd Pd
B B B Pd Pd Pd 0 3 o o - 1 5 o o o 1 4 o o o 2 5 o o o 