data_Y3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Au
_chemical_formula_sum   'Y6 Au2'
_cell_volume   213.53
_cell_formula_units_Z   2
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  Y2  1  0.37  0.91  0.92  1.0
  Y  Y3  1  0.0  0.08  0.92  1.0
  Y  Y4  1  0.8  0.04  0.31  1.0
  Y  Y5  1  0.63  0.91  0.92  1.0
  Y  Y6  1  0.43  0.87  0.31  1.0
  Y  Y7  1  0.06  0.04  0.31  1.0
  Au  Au0  1  0.0  0.97  0.31  1.0
  Au  Au1  1  0.43  0.98  0.92  1.0

data_Y3Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.23
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Y3Au
_chemical_formula_sum   'Y6 Au2'
_cell_volume   213.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.22  0.39  1.0
  Y  Y1  2  0.19  0.59  0.57  1.0
  Y  Y2  2  0.19  0.85  0.57  1.0
  Au  Au3  2  0.19  0.78  0.49  1.0

Y Y Y Y Y Y Au Au
Y Y Y Y Y Y Au Au 0 7 o o o 0 3 o o o 0 4 o o + 1 2 - o + 1 3 - - o 1 5 o o + 1 6 o - + 2 6 + - o 2 5 + o o 2 4 o - o 3 7 o o o 3 4 o o + 4 7 o o - 5 6 o - o 