data_SiP2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.47
_cell_angle_alpha   102.79
_cell_angle_beta   102.79
_cell_angle_gamma   107.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP2W
_chemical_formula_sum   'Si1 P2 W1'
_cell_volume   59.96
_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  Si2  1  0.0  0.0  0.0  1.0
  P  P0  1  0.65  0.21  0.61  1.0
  P  P1  1  0.65  0.79  0.61  1.0
  W  W3  1  0.61  0.0  0.0  1.0

data_SiP2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   107.71
_cell_angle_beta   102.79
_cell_angle_gamma   102.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP2W
_chemical_formula_sum   'Si1 P2 W1'
_cell_volume   59.96
_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  0.0  0.0  1.0
  P  P1  1  0.61  0.65  0.21  1.0
  P  P2  1  0.61  0.65  0.79  1.0
  W  W3  1  -0.0  0.61  0.0  1.0

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