data_TaAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.15
_cell_angle_alpha   106.32
_cell_angle_beta   106.32
_cell_angle_gamma   33.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Au
_chemical_formula_sum   'Ta1 Al2 Au1'
_cell_volume   68.24
_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  0.0  0.0  0.0  1.0
  Al  Al0  1  0.88  0.0  0.19  1.0
  Al  Al1  1  0.15  0.0  0.74  1.0
  Au  Au2  1  0.01  0.0  0.46  1.0

data_TaAl2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.99
_cell_length_c   5.15
_cell_angle_alpha   106.32
_cell_angle_beta   90.0
_cell_angle_gamma   106.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Au
_chemical_formula_sum   'Ta1 Al2 Au1'
_cell_volume   68.24
_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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.12  0.81  1.0
  Al  Al2  1  0.0  0.85  0.26  1.0
  Au  Au3  1  0.0  0.99  0.54  1.0

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