data_BP2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Pd
_chemical_formula_sum   'B1 P2 Pd1'
_cell_volume   50.13
_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  0.0  0.0  0.0  1.0
  P  P1  1  0.37  0.96  0.53  1.0
  P  P2  1  0.37  0.04  0.53  1.0
  Pd  Pd3  1  0.37  0.0  0.0  1.0

data_BP2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.19
_cell_length_c   4.19
_cell_angle_alpha   110.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Pd
_chemical_formula_sum   'B1 P2 Pd1'
_cell_volume   50.13
_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  0.0  0.0  0.0  1.0
  P  P1  1  0.53  0.37  0.04  1.0
  P  P2  1  0.53  0.37  0.96  1.0
  Pd  Pd3  1  0.0  0.37  0.0  1.0

B P P Pd
B P P Pd 0 3 o o o 1 2 o + o 1 3 o + + 1 3 o + o 2 3 o o + 2 3 o o o 