data_Ti2AlSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   3.61
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   91.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlSi4
_chemical_formula_sum   'Ti4 Al2 Si8'
_cell_volume   209.92
_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  0.15  0.9  0.03  1.0
  Ti  Ti11  1  0.92  0.71  0.02  1.0
  Ti  Ti12  1  0.75  0.9  0.01  1.0
  Ti  Ti13  1  0.33  0.71  0.04  1.0
  Al  Al0  1  0.88  0.71  0.97  1.0
  Al  Al1  1  0.19  0.9  0.08  1.0
  Si  Si2  1  0.88  0.9  0.05  1.0
  Si  Si3  1  0.19  0.71  1.0  1.0
  Si  Si4  1  0.93  0.9  0.28  1.0
  Si  Si5  1  0.14  0.71  0.78  1.0
  Si  Si6  1  0.4  0.9  0.01  1.0
  Si  Si7  1  0.67  0.71  0.04  1.0
  Si  Si8  1  0.86  0.9  0.06  1.0
  Si  Si9  1  0.21  0.71  0.99  1.0

data_Ti2AlSi4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.61
_cell_length_b   7.22
_cell_length_c   8.05
_cell_angle_alpha   91.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2AlSi4
_chemical_formula_sum   'Ti4 Al2 Si8'
_cell_volume   209.92
_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  0.1  0.21  0.48  1.0
  Ti  Ti1  2  0.1  0.62  0.5  1.0
  Al  Al2  2  0.1  0.65  0.55  1.0
  Si  Si3  2  0.1  0.33  0.54  1.0
  Si  Si4  2  0.1  0.35  0.53  1.0
  Si  Si5  2  0.1  0.39  0.75  1.0
  Si  Si6  2  0.1  0.86  0.48  1.0

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