data_BMoPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   136.78
_cell_angle_beta   136.78
_cell_angle_gamma   62.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMoPd2
_chemical_formula_sum   'B1 Mo1 Pd2'
_cell_volume   53.88
_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
  Mo  Mo1  1  0.0  0.0  0.17  1.0
  Pd  Pd2  1  0.0  0.8  0.08  1.0
  Pd  Pd3  1  0.8  0.0  0.08  1.0

data_BMoPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   121.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BMoPd2
_chemical_formula_sum   'B2 Mo2 Pd4'
_cell_volume   107.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.33  0.5  0.83  1.0
  Pd  Pd2  4  0.32  0.4  0.71  1.0

B Mo Pd Pd
B Mo Pd Pd 0 1 o o o 1 3 - o o 1 2 o - o 