data_BPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPd4
_chemical_formula_sum   'B4 Pd16'
_cell_volume   293.08
_cell_formula_units_Z   4
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  0.12  0.12  0.12  1.0
  B  B1  1  0.94  0.06  0.06  1.0
  B  B2  1  0.06  0.94  0.06  1.0
  B  B3  1  0.06  0.06  0.94  1.0
  Pd  Pd4  1  0.25  0.25  0.25  1.0
  Pd  Pd5  1  0.07  0.93  0.93  1.0
  Pd  Pd6  1  0.93  0.07  0.93  1.0
  Pd  Pd7  1  0.93  0.93  0.07  1.0
  Pd  Pd8  1  0.0  0.0  0.01  1.0
  Pd  Pd9  1  0.0  0.0  0.36  1.0
  Pd  Pd10  1  0.0  0.01  0.0  1.0
  Pd  Pd11  1  0.0  0.36  0.0  1.0
  Pd  Pd12  1  0.01  0.0  0.0  1.0
  Pd  Pd13  1  0.36  0.0  0.0  1.0
  Pd  Pd14  1  0.18  0.0  0.09  1.0
  Pd  Pd15  1  0.0  0.18  0.09  1.0
  Pd  Pd16  1  0.0  0.09  0.18  1.0
  Pd  Pd17  1  0.18  0.09  0.0  1.0
  Pd  Pd18  1  0.09  0.18  0.0  1.0
  Pd  Pd19  1  0.09  0.0  0.18  1.0

data_BPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.84
_cell_length_b   11.84
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BPd4
_chemical_formula_sum   'B12 Pd48'
_cell_volume   879.23
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.04  0.08  0.02  1.0
  B  B1  3  0.0  0.0  0.12  1.0
  Pd  Pd2  18  0.0  0.09  0.09  1.0
  Pd  Pd3  9  0.01  0.0  0.0  1.0
  Pd  Pd4  9  0.09  0.04  0.98  1.0
  Pd  Pd5  9  0.21  0.43  0.79  1.0
  Pd  Pd6  3  0.0  0.0  0.25  1.0

B B B B Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd