data_Si2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   24.46
_cell_angle_beta   24.46
_cell_angle_gamma   24.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2BMo
_chemical_formula_sum   'Si2 B1 Mo1'
_cell_volume   49.95
_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  Si2  1  0.0  0.0  0.71  1.0
  Si  Si3  1  0.0  0.0  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.07  1.0

data_Si2BMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   104.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2BMo
_chemical_formula_sum   'Si4 B2 Mo2'
_cell_volume   99.9
_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
  Si  Si0  2  -0.0  0.0  0.58  1.0
  Si  Si1  2  0.0  0.0  0.29  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.93  1.0

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