data_TaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl3
_chemical_formula_sum   'Ta2 Al6'
_cell_volume   128.86
_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
  Ta  Ta6  1  0.0  0.24  0.18  1.0
  Ta  Ta7  1  0.81  0.62  0.54  1.0
  Al  Al0  1  0.0  0.61  0.54  1.0
  Al  Al1  1  0.41  0.06  0.54  1.0
  Al  Al2  1  0.59  0.06  0.54  1.0
  Al  Al3  1  0.81  0.25  0.18  1.0
  Al  Al4  1  0.4  0.81  0.18  1.0
  Al  Al5  1  0.22  0.81  0.18  1.0

data_TaAl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.72
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaAl3
_chemical_formula_sum   'Ta2 Al6'
_cell_volume   128.86
_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
  Ta  Ta0  2  0.18  0.4  0.19  1.0
  Al  Al1  2  0.18  0.01  0.63  1.0
  Al  Al2  2  0.18  0.18  0.63  1.0
  Al  Al3  2  0.18  0.6  0.18  1.0

Ta Ta Al Al Al Al Al Al