data_B3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   15.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Pd
_chemical_formula_sum   'B12 Pd4'
_cell_volume   225.24
_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  0.97  0.78  0.71  1.0
  B  B1  1  0.97  0.78  0.0  1.0
  B  B2  1  0.03  0.78  0.71  1.0
  B  B3  1  0.05  0.0  0.71  1.0
  B  B4  1  0.05  0.0  0.0  1.0
  B  B5  1  0.03  0.78  0.0  1.0
  B  B6  1  0.87  0.87  0.56  1.0
  B  B7  1  0.19  0.69  0.85  1.0
  B  B8  1  0.13  0.87  0.56  1.0
  B  B9  1  0.0  0.37  0.56  1.0
  B  B10  1  0.05  0.19  0.85  1.0
  B  B11  1  0.92  0.69  0.85  1.0
  Pd  Pd12  1  0.0  0.0  0.71  1.0
  Pd  Pd13  1  0.0  0.0  0.0  1.0
  Pd  Pd14  1  0.05  0.19  0.56  1.0
  Pd  Pd15  1  0.0  0.37  0.85  1.0

data_B3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   15.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Pd
_chemical_formula_sum   'B12 Pd4'
_cell_volume   225.24
_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  -0.0  0.37  0.56  1.0
  B  B1  1  0.03  0.78  0.0  1.0
  B  B2  1  0.03  0.78  0.71  1.0
  B  B3  1  0.05  0.19  0.85  1.0
  B  B4  1  0.05  0.0  -0.0  1.0
  B  B5  1  0.05  0.0  0.71  1.0
  B  B6  1  0.13  0.87  0.56  1.0
  B  B7  1  0.19  0.69  0.85  1.0
  B  B8  1  0.87  0.87  0.56  1.0
  B  B9  1  0.92  0.69  0.85  1.0
  B  B10  1  0.97  0.78  -0.0  1.0
  B  B11  1  0.97  0.78  0.71  1.0
  Pd  Pd12  1  -0.0  0.37  0.85  1.0
  Pd  Pd13  1  0.0  0.0  0.0  1.0
  Pd  Pd14  1  0.0  0.0  0.71  1.0
  Pd  Pd15  1  0.05  0.19  0.56  1.0

B B B B B B B B B B B B Pd Pd Pd Pd
B B B B B B B B B B B B Pd Pd Pd Pd 0 2 + o o 1 5 + o o 3 12 o o o 4 13 o o o 6 14 + + o 6 8 + o o 7 15 o o o 7 11 - o o 9 14 o o o 10 15 o o o 