data_Si2PbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.04
_cell_angle_alpha   92.39
_cell_angle_beta   92.39
_cell_angle_gamma   44.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PbW
_chemical_formula_sum   'Si2 Pb1 W1'
_cell_volume   88.06
_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  0.78  0.0  0.72  1.0
  Si  Si2  1  0.82  0.0  0.89  1.0
  Pb  Pb0  1  0.76  0.0  0.14  1.0
  W  W3  1  0.29  0.0  0.3  1.0

data_Si2PbW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.55
_cell_length_c   6.04
_cell_angle_alpha   92.39
_cell_angle_beta   90.0
_cell_angle_gamma   112.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PbW
_chemical_formula_sum   'Si2 Pb1 W1'
_cell_volume   88.06
_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  0.18  0.11  1.0
  Si  Si1  1  0.0  0.22  0.28  1.0
  Pb  Pb2  1  0.0  0.24  0.86  1.0
  W  W3  1  0.0  0.71  0.7  1.0

Si Si Pb W
Si Si Pb W 0 1 o o o 1 2 o o + 2 3 + o o 2 3 o o o 