data_Si3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Mo
_chemical_formula_sum   'Si6 Mo2'
_cell_volume   113.79
_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
  Si  Si0  1  0.0  0.58  0.63  1.0
  Si  Si1  1  0.76  0.72  0.63  1.0
  Si  Si2  1  0.24  0.72  0.63  1.0
  Si  Si3  1  0.61  0.94  0.21  1.0
  Si  Si4  1  0.85  0.79  0.21  1.0
  Si  Si5  1  0.36  0.79  0.21  1.0
  Mo  Mo6  1  0.0  0.01  0.21  1.0
  Mo  Mo7  1  0.61  0.5  0.63  1.0

data_Si3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.84
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Si3Mo
_chemical_formula_sum   'Si6 Mo2'
_cell_volume   113.79
_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
  Si  Si0  2  0.21  0.46  0.47  1.0
  Si  Si1  2  0.21  0.7  0.32  1.0
  Si  Si2  2  0.21  0.94  0.47  1.0
  Mo  Mo3  2  0.21  0.3  0.25  1.0

Si Si Si Si Si Si Mo Mo
Si Si Si Si Si Si Mo Mo 0 2 o o o 1 7 o o o 3 5 o o o 4 6 + + o 