data_B4P20Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76
_cell_length_b   9.76
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B4P20Pd3
_chemical_formula_sum   'B8 P40 Pd6'
_cell_volume   928.82
_cell_formula_units_Z   2
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  0.88  0.88  0.88  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.32  0.0  0.88  1.0
  B  B3  1  0.44  0.0  0.88  1.0
  B  B4  1  0.88  0.32  0.0  1.0
  B  B5  1  0.88  0.44  0.0  1.0
  B  B6  1  0.0  0.88  0.32  1.0
  B  B7  1  0.0  0.88  0.44  1.0
  P  P8  1  0.63  0.63  0.63  1.0
  P  P9  1  0.13  0.13  0.63  1.0
  P  P10  1  0.13  0.63  0.13  1.0
  P  P11  1  0.63  0.13  0.13  1.0
  P  P12  1  0.75  0.75  0.01  1.0
  P  P13  1  0.01  0.01  0.01  1.0
  P  P14  1  0.75  0.01  0.75  1.0
  P  P15  1  0.01  0.75  0.75  1.0
  P  P16  1  0.13  0.13  0.13  1.0
  P  P17  1  0.63  0.63  0.13  1.0
  P  P18  1  0.63  0.13  0.63  1.0
  P  P19  1  0.13  0.63  0.63  1.0
  P  P20  1  0.01  0.01  0.75  1.0
  P  P21  1  0.75  0.75  0.75  1.0
  P  P22  1  0.01  0.75  0.01  1.0
  P  P23  1  0.75  0.01  0.01  1.0
  P  P24  1  0.88  0.87  0.99  1.0
  P  P25  1  0.88  0.89  0.99  1.0
  P  P26  1  0.88  0.87  0.77  1.0
  P  P27  1  0.88  0.89  0.77  1.0
  P  P28  1  0.99  0.88  0.87  1.0
  P  P29  1  0.99  0.88  0.89  1.0
  P  P30  1  0.77  0.88  0.87  1.0
  P  P31  1  0.77  0.88  0.89  1.0
  P  P32  1  0.87  0.99  0.88  1.0
  P  P33  1  0.89  0.99  0.88  1.0
  P  P34  1  0.87  0.77  0.88  1.0
  P  P35  1  0.89  0.77  0.88  1.0
  P  P36  1  0.99  0.0  0.64  1.0
  P  P37  1  0.77  0.0  0.64  1.0
  P  P38  1  0.99  0.0  0.11  1.0
  P  P39  1  0.77  0.0  0.11  1.0
  P  P40  1  0.0  0.11  0.77  1.0
  P  P41  1  0.0  0.11  0.99  1.0
  P  P42  1  0.0  0.64  0.77  1.0
  P  P43  1  0.0  0.64  0.99  1.0
  P  P44  1  0.11  0.99  0.0  1.0
  P  P45  1  0.11  0.77  0.0  1.0
  P  P46  1  0.64  0.99  0.0  1.0
  P  P47  1  0.64  0.77  0.0  1.0
  Pd  Pd48  1  0.32  0.88  0.0  1.0
  Pd  Pd49  1  0.44  0.88  0.0  1.0
  Pd  Pd50  1  0.0  0.32  0.88  1.0
  Pd  Pd51  1  0.0  0.44  0.88  1.0
  Pd  Pd52  1  0.88  0.0  0.32  1.0
  Pd  Pd53  1  0.88  0.0  0.44  1.0

data_B4P20Pd3
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.8
_cell_length_b   13.8
_cell_length_c   16.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   B4P20Pd3
_chemical_formula_sum   'B24 P120 Pd18'
_cell_volume   2786.45
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  0.0  0.56  0.44  1.0
  B  B1  9  0.15  0.73  0.73  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  B  B3  3  0.0  0.0  0.88  1.0
  P  P4  9  0.0  0.5  0.63  1.0
  P  P5  9  0.03  0.96  0.84  1.0
  P  P6  9  0.03  0.08  0.84  1.0
  P  P7  9  0.04  0.19  0.96  1.0
  P  P8  9  0.07  0.03  0.92  1.0
  P  P9  9  0.08  0.03  0.03  1.0
  P  P10  9  0.08  0.04  0.91  1.0
  P  P11  9  0.09  0.17  0.92  1.0
  P  P12  9  0.1  0.54  0.54  1.0
  P  P13  9  0.17  0.83  0.46  1.0
  P  P14  9  0.17  0.09  0.84  1.0
  P  P15  9  0.17  0.47  0.47  1.0
  P  P16  3  0.0  0.0  0.01  1.0
  P  P17  3  0.0  0.0  0.13  1.0
  P  P18  3  0.0  0.0  0.63  1.0
  P  P19  3  0.0  0.0  0.75  1.0
  Pd  Pd20  9  -0.0  0.44  0.44  1.0
  Pd  Pd21  9  0.15  0.41  0.73  1.0

B B B B B B B B P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pd Pd Pd Pd Pd Pd
B B B B B B B B P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pd Pd Pd Pd Pd Pd 0 34 o o o 0 30 o o o 0 32 o o o 0 31 o o o 0 26 o o o 0 35 o o o 0 24 o o o 0 28 o o o 0 27 o o o 0 33 o o o 0 29 o o o 0 25 o o o 1 13 o o o 1 16 o o o 1 38 - o o 1 41 o o - 1 44 o - o 2 3 o o o 4 5 o o o 6 7 o o o 8 21 o o o 9 20 o o o 9 40 o o o 9 36 - o o 10 45 o o o 10 22 o o o 10 43 o o - 11 39 o o o 11 23 o o o 11 46 o - o 12 47 o o o 12 17 o o o 13 16 o o o 13 38 - o o 13 41 o o - 13 44 o - o 14 37 o o o 14 18 o o o 15 42 o o o 15 19 o o o 16 44 o - o 16 38 - o o 16 41 o o - 17 47 o o o 18 37 o o o 19 42 o o o 20 36 - o o 20 40 o o o 21 35 o o o 21 34 o o o 21 31 o o o 21 30 o o o 21 27 o o o 21 26 o o o 22 43 o o - 22 45 o o o 23 46 o - o 23 39 o o o 24 25 o o o 26 27 o o o 28 29 o o o 30 31 o o o 32 33 o o o 34 35 o o o 48 49 o o o 50 51 o o o 52 53 o o o 