data_TaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   135.4
_cell_angle_beta   135.4
_cell_angle_gamma   64.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl3
_chemical_formula_sum   'Ta1 Al3'
_cell_volume   63.78
_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  Ta3  1  0.0  0.0  0.29  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.93  0.14  1.0
  Al  Al2  1  0.93  0.0  0.14  1.0

data_TaAl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   122.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaAl3
_chemical_formula_sum   'Ta2 Al6'
_cell_volume   127.56
_cell_formula_units_Z   2
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  2  0.0  0.0  0.29  1.0
  Al  Al1  4  0.04  0.04  0.22  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

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