data_BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.46
_cell_angle_alpha   98.17
_cell_angle_beta   98.17
_cell_angle_gamma   34.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMo
_chemical_formula_sum   'B3 Mo3'
_cell_volume   68.14
_cell_formula_units_Z   3
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  0.47  0.0  0.98  1.0
  B  B1  1  0.54  0.0  0.35  1.0
  B  B2  1  0.99  0.0  0.29  1.0
  Mo  Mo3  1  0.71  0.0  0.13  1.0
  Mo  Mo4  1  0.62  0.0  0.73  1.0
  Mo  Mo5  1  0.44  0.0  0.53  1.0

data_BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.46
_cell_length_c   5.24
_cell_angle_alpha   98.17
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMo
_chemical_formula_sum   'B3 Mo3'
_cell_volume   68.14
_cell_formula_units_Z   3
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  0.29  0.99  1.0
  B  B1  1  0.0  0.35  0.54  1.0
  B  B2  1  0.0  0.98  0.47  1.0
  Mo  Mo3  1  0.0  0.13  0.71  1.0
  Mo  Mo4  1  0.0  0.53  0.44  1.0
  Mo  Mo5  1  0.0  0.73  0.62  1.0

B B B Mo Mo Mo
B B B Mo Mo Mo 0 4 o o o 0 3 o o + 0 1 o o + 1 5 o o o 1 3 o o o 2 3 o o o 4 5 o o o 