data_SiPW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   130.9
_cell_angle_beta   130.9
_cell_angle_gamma   71.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPW2
_chemical_formula_sum   'Si1 P1 W2'
_cell_volume   58.33
_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  0.0  1.0
  P  P0  1  0.0  0.96  0.9  1.0
  W  W2  1  0.96  0.0  0.9  1.0
  W  W3  1  0.0  0.0  0.81  1.0

data_SiPW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.71
_cell_angle_alpha   114.55
_cell_angle_beta   114.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPW2
_chemical_formula_sum   'Si1 P1 W2'
_cell_volume   58.33
_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  0.05  0.96  0.05  1.0
  W  W2  1  0.1  0.0  0.05  1.0
  W  W3  1  0.19  0.0  0.19  1.0

Si P W W