data_Si2MoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.91
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   100.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoW
_chemical_formula_sum   'Si2 Mo1 W1'
_cell_volume   58.28
_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  0.87  0.95  0.31  1.0
  Si  Si2  1  1.0  0.95  0.99  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.93  0.0  0.65  1.0

data_Si2MoW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.91
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   100.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoW
_chemical_formula_sum   'Si2 Mo1 W1'
_cell_volume   58.28
_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  0.87  0.95  0.31  1.0
  Si  Si1  1  1.0  0.95  0.99  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.93  0.0  0.65  1.0

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