data_W4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   99.36
_cell_angle_beta   99.36
_cell_angle_gamma   132.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W4Au
_chemical_formula_sum   'W4 Au1'
_cell_volume   82.16
_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
  W  W1  1  0.56  0.28  0.0  1.0
  W  W2  1  0.64  0.93  1.0  1.0
  W  W3  1  0.93  0.36  1.0  1.0
  W  W4  1  0.28  0.85  0.0  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_W4Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   9.07
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   113.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   W4Au
_chemical_formula_sum   'W8 Au2'
_cell_volume   164.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  W  W0  2  0.28  0.0  0.72  1.0
  W  W1  2  0.35  0.5  0.57  1.0
  W  W2  2  0.36  0.0  0.43  1.0
  W  W3  2  0.43  0.5  0.28  1.0
  Au  Au4  2  0.0  0.0  0.0  1.0

W W W W Au
W W W W Au 0 3 o - o 0 2 o o - 1 3 o o + 1 2 o + o 1 4 + + + 2 3 + o + 