data_TiAl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   131.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl4
_chemical_formula_sum   'Ti1 Al4'
_cell_volume   83.04
_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
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.64  0.92  0.03  1.0
  Al  Al1  1  0.28  0.84  0.0  1.0
  Al  Al2  1  0.92  0.36  0.03  1.0
  Al  Al3  1  0.56  0.28  0.0  1.0

data_TiAl4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   80.41
_cell_angle_beta   65.91
_cell_angle_gamma   65.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl4
_chemical_formula_sum   'Ti1 Al4'
_cell_volume   83.04
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.28  -0.0  0.28  1.0
  Al  Al2  1  0.33  0.02  0.56  1.0
  Al  Al3  1  0.84  0.0  0.44  1.0
  Al  Al4  1  0.9  0.02  0.72  1.0

Ti Al Al Al Al