data_SiBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   3.15
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   100.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBMo2
_chemical_formula_sum   'Si1 B1 Mo2'
_cell_volume   51.96
_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
  Si  Si3  1  0.49  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.85  0.58  0.26  1.0
  Mo  Mo2  1  0.09  0.58  0.33  1.0

data_SiBMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.15
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   100.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBMo2
_chemical_formula_sum   'Si1 B1 Mo2'
_cell_volume   51.96
_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
  Si  Si0  1  0.49  0.0  0.79  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.09  0.58  0.33  1.0
  Mo  Mo3  1  0.85  0.58  0.26  1.0

Si B Mo Mo
Si B Mo Mo 0 1 o o + 0 1 + o + 1 2 - - o 2 3 + o o 