data_Ti3Al3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   6.92
_cell_length_c   7.47
_cell_angle_alpha   82.19
_cell_angle_beta   75.15
_cell_angle_gamma   72.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al3Si2
_chemical_formula_sum   'Ti6 Al6 Si4'
_cell_volume   250.5
_cell_formula_units_Z   2
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  Ti10  1  0.6  0.22  0.76  1.0
  Ti  Ti11  1  0.71  0.82  0.45  1.0
  Ti  Ti12  1  0.89  0.42  0.49  1.0
  Ti  Ti13  1  0.42  0.61  0.71  1.0
  Ti  Ti14  1  0.05  0.16  1.0  1.0
  Ti  Ti15  1  0.26  0.87  0.2  1.0
  Al  Al0  1  0.29  0.79  0.01  1.0
  Al  Al1  1  0.02  0.25  0.19  1.0
  Al  Al2  1  0.34  0.75  0.98  1.0
  Al  Al3  1  0.98  0.28  0.22  1.0
  Al  Al4  1  0.38  0.82  0.64  1.0
  Al  Al5  1  0.94  0.21  0.57  1.0
  Si  Si6  1  0.4  0.38  0.04  1.0
  Si  Si7  1  0.92  0.66  0.17  1.0
  Si  Si8  1  0.5  0.82  0.79  1.0
  Si  Si9  1  0.82  0.21  0.42  1.0

data_Ti3Al3Si2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.28
_cell_length_b   6.92
_cell_length_c   7.47
_cell_angle_alpha   82.19
_cell_angle_beta   75.15
_cell_angle_gamma   72.14
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3Al3Si2
_chemical_formula_sum   'Ti6 Al6 Si4'
_cell_volume   250.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.11  0.86  0.1  1.0
  Ti  Ti1  2  0.26  0.6  0.61  1.0
  Ti  Ti2  2  0.45  0.2  0.65  1.0
  Al  Al3  2  0.14  0.77  0.91  1.0
  Al  Al4  2  0.18  0.74  0.88  1.0
  Al  Al5  2  0.22  0.8  0.54  1.0
  Si  Si6  2  0.24  0.36  0.94  1.0
  Si  Si7  2  0.34  0.81  0.68  1.0

Ti Ti Ti Ti Ti Ti Al Al Al Al Al Al Si Si Si Si
Ti Ti Ti Ti Ti Ti Al Al Al Al Al Al Si Si Si Si 0 12 o o + 0 15 o o o 0 11 o o o 1 14 o o o 1 10 o o o 1 13 o o o 2 11 o o o 2 13 o o o 3 10 o o o 3 12 o o + 4 9 - o + 4 7 o o + 4 12 o o + 5 6 o o o 5 8 o o - 5 13 - o o 6 8 o o - 6 12 o o o 6 13 - o o 6 14 o o - 7 9 - o o 7 12 o o o 7 13 - o o 7 15 - o o 8 12 o o + 8 13 - o + 8 14 o o o 9 12 + o o 9 13 o o o 9 15 o o o 10 14 o o o 11 15 o o o 12 13 - o o 