data_TiAl2Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   8.39
_cell_angle_alpha   153.47
_cell_angle_beta   153.47
_cell_angle_gamma   37.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Si5
_chemical_formula_sum   'Ti1 Al2 Si5'
_cell_volume   117.67
_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  Ti7  1  0.0  0.0  0.94  1.0
  Al  Al0  1  0.0  0.0  0.02  1.0
  Al  Al1  1  0.0  0.0  0.86  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.93  0.0  0.96  1.0
  Si  Si4  1  0.0  0.93  0.96  1.0
  Si  Si5  1  0.0  0.93  0.97  1.0
  Si  Si6  1  0.93  0.0  0.97  1.0

data_TiAl2Si5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   108.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAl2Si5
_chemical_formula_sum   'Ti2 Al4 Si10'
_cell_volume   235.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.44  0.5  0.94  1.0
  Al  Al1  2  0.02  0.0  0.02  1.0
  Al  Al2  2  0.36  0.5  0.86  1.0
  Si  Si3  4  0.01  0.04  0.05  1.0
  Si  Si4  4  0.5  0.46  0.04  1.0
  Si  Si5  2  0.0  0.0  0.0  1.0

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