data_Al2ReAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   137.88
_cell_angle_beta   137.88
_cell_angle_gamma   61.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ReAu
_chemical_formula_sum   'Al2 Re1 Au1'
_cell_volume   61.29
_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
  Al  Al0  1  0.0  0.86  0.22  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.45  1.0
  Au  Au2  1  0.86  0.0  0.22  1.0

data_Al2ReAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   5.16
_cell_angle_alpha   111.06
_cell_angle_beta   111.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ReAu
_chemical_formula_sum   'Al2 Re1 Au1'
_cell_volume   61.29
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.37  0.22  0.37  1.0
  Re  Re2  1  0.45  0.45  0.45  1.0
  Au  Au3  1  0.22  0.37  0.37  1.0

Al Al Re Au
Al Al Re Au 0 2 o + o 0 3 - + o 0 1 o + o 1 3 - o o 2 3 - o o 