data_BMoPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81
_cell_length_b   7.81
_cell_length_c   7.81
_cell_angle_alpha   21.1
_cell_angle_beta   21.1
_cell_angle_gamma   21.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMoPd2
_chemical_formula_sum   'B1 Mo1 Pd2'
_cell_volume   54.11
_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  0.45  1.0
  Pd  Pd2  1  0.0  0.0  0.67  1.0
  Pd  Pd3  1  0.0  0.0  0.24  1.0

data_BMoPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   2.86
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   102.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BMoPd2
_chemical_formula_sum   'B2 Mo2 Pd4'
_cell_volume   108.22
_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  0.0  0.0  0.55  1.0
  Pd  Pd2  2  0.0  0.0  0.33  1.0
  Pd  Pd3  2  0.0  0.0  0.76  1.0

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