data_YAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   131.02
_cell_angle_beta   130.6
_cell_angle_gamma   72.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl2Au
_chemical_formula_sum   'Y1 Al2 Au1'
_cell_volume   79.99
_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
  Y  Y3  1  0.0  0.0  0.31  1.0
  Al  Al0  1  0.0  0.18  0.22  1.0
  Al  Al1  1  0.0  0.0  0.17  1.0
  Au  Au2  1  0.17  0.0  0.2  1.0

data_YAl2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.37
_cell_length_c   5.23
_cell_angle_alpha   114.7
_cell_angle_beta   114.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl2Au
_chemical_formula_sum   'Y1 Al2 Au1'
_cell_volume   79.99
_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
  Y  Y0  1  0.0  0.31  0.31  1.0
  Al  Al1  1  0.0  0.17  0.17  1.0
  Al  Al2  1  0.82  0.04  0.04  1.0
  Au  Au3  1  0.0  0.2  0.03  1.0

Y Al Al Au
Y Al Al Au 0 2 o o o 1 2 o o o 2 3 o o o 