data_BMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMo3
_chemical_formula_sum   'B2 Mo6'
_cell_volume   109.32
_cell_formula_units_Z   2
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  0.66  0.53  0.36  1.0
  B  B1  1  0.0  0.07  0.12  1.0
  Mo  Mo2  1  0.33  0.83  0.36  1.0
  Mo  Mo3  1  0.67  0.83  0.36  1.0
  Mo  Mo4  1  0.0  0.53  0.36  1.0
  Mo  Mo5  1  0.33  0.77  0.12  1.0
  Mo  Mo6  1  0.98  0.77  0.12  1.0
  Mo  Mo7  1  0.66  0.07  0.12  1.0

data_BMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.47
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BMo3
_chemical_formula_sum   'B2 Mo6'
_cell_volume   109.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.12  0.33  0.23  1.0
  Mo  Mo1  2  0.12  0.0  0.53  1.0
  Mo  Mo2  2  0.12  0.34  0.53  1.0
  Mo  Mo3  2  0.12  0.67  0.23  1.0

B B Mo Mo Mo Mo Mo Mo
B B Mo Mo Mo Mo Mo Mo 0 3 o o o 0 4 + o o 0 6 o o o 1 3 - - o 1 7 - o o 1 6 - - o 2 5 o o o 2 3 o o o 2 4 o o o 2 7 o + o 3 7 o + o 4 6 - o o 4 5 o o o 5 6 - o o 5 7 o + o 