data_Si3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   141.56
_cell_angle_beta   69.1
_cell_angle_gamma   124.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Mo
_chemical_formula_sum   'Si3 Mo1'
_cell_volume   56.96
_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  Si1  1  0.0  0.0  0.12  1.0
  Si  Si2  1  0.59  0.9  0.51  1.0
  Si  Si3  1  0.59  0.1  0.51  1.0
  Mo  Mo0  1  0.59  0.0  0.08  1.0

data_Si3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.47
_cell_length_c   4.85
_cell_angle_alpha   117.5
_cell_angle_beta   109.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Mo
_chemical_formula_sum   'Si3 Mo1'
_cell_volume   56.96
_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  -0.0  0.88  0.88  1.0
  Si  Si1  1  0.31  0.39  0.8  1.0
  Si  Si2  1  0.5  0.59  0.99  1.0
  Mo  Mo3  1  0.41  0.92  0.33  1.0

Si Si Si Mo