data_Ta2Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   5.32
_cell_length_c   8.09
_cell_angle_alpha   60.51
_cell_angle_beta   40.22
_cell_angle_gamma   79.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Al3
_chemical_formula_sum   'Ta4 Al6'
_cell_volume   162.95
_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  0.86  0.38  0.31  1.0
  Ta  Ta7  1  0.34  0.92  0.31  1.0
  Ta  Ta8  1  0.16  0.6  0.98  1.0
  Ta  Ta9  1  0.04  0.7  0.98  1.0
  Al  Al0  1  0.19  0.15  0.05  1.0
  Al  Al1  1  0.01  0.15  0.05  1.0
  Al  Al2  1  0.49  0.48  0.38  1.0
  Al  Al3  1  0.31  0.48  0.38  1.0
  Al  Al4  1  0.6  0.65  0.27  1.0
  Al  Al5  1  0.3  0.33  0.27  1.0

data_Ta2Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   7.16
_cell_angle_alpha   100.73
_cell_angle_beta   100.73
_cell_angle_gamma   119.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Al3
_chemical_formula_sum   'Ta4 Al6'
_cell_volume   162.95
_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  Ta0  1  0.38  0.69  0.83  1.0
  Ta  Ta1  1  0.6  0.02  0.86  1.0
  Ta  Ta2  1  0.7  0.02  0.99  1.0
  Ta  Ta3  1  0.92  0.69  0.36  1.0
  Al  Al4  1  0.15  0.95  0.76  1.0
  Al  Al5  1  0.15  0.95  0.94  1.0
  Al  Al6  1  0.33  0.73  0.43  1.0
  Al  Al7  1  0.48  0.62  0.31  1.0
  Al  Al8  1  0.48  0.62  0.13  1.0
  Al  Al9  1  0.65  0.73  0.13  1.0

Ta Ta Ta Ta Al Al Al Al Al Al
Ta Ta Ta Ta Al Al Al Al Al Al 0 3 + o - 0 2 + o - 1 9 o + o 1 7 o o o 1 8 o o o 1 6 o o o 2 3 o o o 4 5 o o o 6 8 o o o 6 7 o o o 7 9 o o o 