data_Ti3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   80.92
_cell_angle_beta   82.39
_cell_angle_gamma   82.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al5
_chemical_formula_sum   'Ti3 Al5'
_cell_volume   133.54
_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  Ti5  1  0.86  0.48  0.02  1.0
  Ti  Ti6  1  0.93  0.97  0.44  1.0
  Ti  Ti7  1  0.79  0.47  0.86  1.0
  Al  Al0  1  0.79  0.96  0.16  1.0
  Al  Al1  1  0.86  0.46  0.58  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.79  0.49  0.3  1.0
  Al  Al4  1  0.86  0.99  0.72  1.0

data_Ti3Al5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   80.92
_cell_angle_beta   82.39
_cell_angle_gamma   82.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al5
_chemical_formula_sum   'Ti3 Al5'
_cell_volume   133.54
_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  0.79  0.47  0.86  1.0
  Ti  Ti1  1  0.86  0.48  0.02  1.0
  Ti  Ti2  1  0.93  0.97  0.44  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.79  0.49  0.3  1.0
  Al  Al5  1  0.79  0.96  0.16  1.0
  Al  Al6  1  0.86  0.46  0.58  1.0
  Al  Al7  1  0.86  0.99  0.72  1.0

Ti Ti Ti Al Al Al Al Al
Ti Ti Ti Al Al Al Al Al 0 2 o o - 0 6 o o o 1 3 o o o 1 7 o o o 2 4 o o o 3 5 + + o 4 6 o o o 5 7 - - - 