data_TaAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.85
_cell_angle_alpha   110.0
_cell_angle_beta   110.0
_cell_angle_gamma   31.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Au
_chemical_formula_sum   'Ta1 Al2 Au1'
_cell_volume   67.35
_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
  Ta  Ta3  1  0.32  0.0  0.77  1.0
  Al  Al0  1  0.88  0.0  0.33  1.0
  Al  Al1  1  0.38  0.0  0.08  1.0
  Au  Au2  1  0.11  0.0  0.62  1.0

data_TaAl2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.85
_cell_length_c   5.3
_cell_angle_alpha   110.0
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Au
_chemical_formula_sum   'Ta1 Al2 Au1'
_cell_volume   67.35
_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
  Ta  Ta0  1  0.0  0.77  0.32  1.0
  Al  Al1  1  0.0  0.08  0.38  1.0
  Al  Al2  1  0.0  0.33  0.88  1.0
  Au  Au3  1  0.0  0.62  0.11  1.0

Ta Al Al Au
Ta Al Al Au 0 3 o o o 0 2 o o + 1 3 + o o 