data_SiW2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.12
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiW2Au
_chemical_formula_sum   'Si1 W2 Au1'
_cell_volume   63.05
_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
  W  W2  1  0.97  0.06  0.22  1.0
  W  W3  1  0.86  0.06  0.22  1.0
  Au  Au0  1  0.51  0.0  0.72  1.0

data_SiW2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.12
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiW2Au
_chemical_formula_sum   'Si1 W2 Au1'
_cell_volume   63.05
_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
  W  W1  1  0.86  0.06  0.22  1.0
  W  W2  1  0.97  0.06  0.22  1.0
  Au  Au3  1  0.51  0.0  0.72  1.0

Si W W Au
Si W W Au 0 2 - o o 0 1 - o o 0 3 - o - 1 2 o o o 