data_Ta3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   140.34
_cell_angle_beta   129.31
_cell_angle_gamma   66.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Al
_chemical_formula_sum   'Ta3 Al1'
_cell_volume   71.26
_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  Ta1  1  0.0  0.26  0.17  1.0
  Ta  Ta2  1  0.0  0.0  0.42  1.0
  Ta  Ta3  1  0.79  0.0  0.25  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ta3Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.51
_cell_length_c   5.27
_cell_angle_alpha   115.34
_cell_angle_beta   109.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Al
_chemical_formula_sum   'Ta3 Al1'
_cell_volume   71.26
_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  0.54  0.75  0.54  1.0
  Ta  Ta1  1  0.58  0.58  0.58  1.0
  Ta  Ta2  1  0.83  0.09  0.09  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ta Ta Ta Al