data_Ti3Al4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.15
_cell_length_b   16.07
_cell_length_c   2.8
_cell_angle_alpha   86.67
_cell_angle_beta   83.37
_cell_angle_gamma   9.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al4
_chemical_formula_sum   'Ti3 Al4'
_cell_volume   117.94
_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  0.61  0.28  0.41  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.61  0.28  0.57  1.0
  Al  Al0  1  0.61  0.28  0.84  1.0
  Al  Al1  1  0.61  0.28  0.14  1.0
  Al  Al2  1  0.61  0.28  0.7  1.0
  Al  Al3  1  0.61  0.28  0.27  1.0

data_Ti3Al4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   16.07
_cell_angle_alpha   93.33
_cell_angle_beta   93.33
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al4
_chemical_formula_sum   'Ti3 Al4'
_cell_volume   117.94
_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
  Ti  Ti1  1  0.53  0.72  0.1  1.0
  Ti  Ti2  1  0.69  0.72  0.1  1.0
  Al  Al3  1  0.26  0.72  0.1  1.0
  Al  Al4  1  0.4  0.72  0.1  1.0
  Al  Al5  1  0.83  0.72  0.1  1.0
  Al  Al6  1  0.97  0.72  0.1  1.0

Ti Ti Ti Al Al Al Al