data_Ta2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   104.2
_cell_angle_beta   104.2
_cell_angle_gamma   120.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Al
_chemical_formula_sum   'Ta4 Al2'
_cell_volume   103.91
_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  Ta2  1  1.0  0.19  0.57  1.0
  Ta  Ta3  1  0.19  1.0  0.0  1.0
  Ta  Ta4  1  1.0  0.18  0.0  1.0
  Ta  Ta5  1  0.19  0.0  0.57  1.0
  Al  Al0  1  0.0  0.0  0.28  1.0
  Al  Al1  1  0.0  0.0  0.85  1.0

data_Ta2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   9.0
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   119.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2Al
_chemical_formula_sum   'Ta8 Al4'
_cell_volume   207.82
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.41  0.41  0.0  1.0
  Ta  Ta1  4  0.47  0.09  0.57  1.0
  Al  Al2  2  0.28  0.0  0.28  1.0
  Al  Al3  2  0.35  0.5  0.85  1.0

Ta Ta Ta Ta Al Al
Ta Ta Ta Ta Al Al 0 4 + o o 0 3 + o o 1 5 o + - 2 5 + o - 3 4 o o o 