data_ZrWAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.11
_cell_angle_alpha   99.68
_cell_angle_beta   99.68
_cell_angle_gamma   32.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrWAu2
_chemical_formula_sum   'Zr1 W1 Au2'
_cell_volume   73.09
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  W  W2  1  0.51  0.0  0.51  1.0
  Au  Au0  1  0.26  0.0  0.31  1.0
  Au  Au1  1  0.75  0.0  0.72  1.0

data_ZrWAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.11
_cell_length_c   5.17
_cell_angle_alpha   99.68
_cell_angle_beta   106.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrWAu2
_chemical_formula_sum   'Zr1 W1 Au2'
_cell_volume   73.09
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.51  0.51  1.0
  Au  Au2  1  0.0  0.31  0.26  1.0
  Au  Au3  1  0.0  0.72  0.75  1.0

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