data_TaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2
_chemical_formula_sum   'Ta1 Al2'
_cell_volume   49.0
_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  Ta2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.25  0.3  0.39  1.0
  Al  Al1  1  0.0  0.6  0.39  1.0

data_TaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2
_chemical_formula_sum   'Ta1 Al2'
_cell_volume   49.0
_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  0.39  0.0  0.6  1.0
  Al  Al2  1  0.39  0.25  0.3  1.0

Ta Al Al
Ta Al Al 0 1 o o o 0 2 o - o 0 2 o - - 1 2 o o o 