data_TiFeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   121.46
_cell_angle_beta   82.04
_cell_angle_gamma   128.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSi
_chemical_formula_sum   'Ti6 Fe6 Si6'
_cell_volume   232.57
_cell_formula_units_Z   6
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  Ti12  1  0.74  0.1  0.25  1.0
  Ti  Ti13  1  0.22  0.9  0.25  1.0
  Ti  Ti14  1  0.74  0.57  0.47  1.0
  Ti  Ti15  1  0.22  0.43  0.47  1.0
  Ti  Ti16  1  0.74  0.96  0.62  1.0
  Ti  Ti17  1  0.74  0.4  0.51  1.0
  Fe  Fe0  1  0.25  0.04  0.37  1.0
  Fe  Fe1  1  0.71  0.96  0.37  1.0
  Fe  Fe2  1  0.25  0.32  0.25  1.0
  Fe  Fe3  1  0.23  0.04  0.37  1.0
  Fe  Fe4  1  0.48  0.0  0.55  1.0
  Fe  Fe5  1  0.0  0.0  0.55  1.0
  Si  Si6  1  0.42  0.8  0.14  1.0
  Si  Si7  1  0.06  0.57  0.03  1.0
  Si  Si8  1  0.42  0.57  0.03  1.0
  Si  Si9  1  0.06  0.8  0.14  1.0
  Si  Si10  1  0.26  0.05  0.08  1.0
  Si  Si11  1  0.22  0.32  0.96  1.0

data_TiFeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.23
_cell_length_b   6.96
_cell_length_c   7.11
_cell_angle_alpha   119.27
_cell_angle_beta   115.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSi
_chemical_formula_sum   'Ti6 Fe6 Si6'
_cell_volume   232.57
_cell_formula_units_Z   6
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  0.04  0.79  0.26  1.0
  Ti  Ti1  1  0.11  0.34  0.84  1.0
  Ti  Ti2  1  0.15  0.64  0.89  1.0
  Ti  Ti3  1  0.35  0.32  0.57  1.0
  Ti  Ti4  1  0.66  0.77  0.4  1.0
  Ti  Ti5  1  0.9  0.17  0.64  1.0
  Fe  Fe6  1  0.32  0.18  0.55  1.0
  Fe  Fe7  1  0.32  0.21  0.57  1.0
  Fe  Fe8  1  0.41  0.75  0.12  1.0
  Fe  Fe9  1  0.55  0.0  0.55  1.0
  Fe  Fe10  1  0.55  0.48  0.03  1.0
  Fe  Fe11  1  0.93  0.93  0.18  1.0
  Si  Si12  1  0.03  0.21  0.29  1.0
  Si  Si13  1  0.35  0.26  0.4  1.0
  Si  Si14  1  0.35  0.62  0.77  1.0
  Si  Si15  1  0.46  0.85  0.88  1.0
  Si  Si16  1  0.46  0.49  0.52  1.0
  Si  Si17  1  0.64  0.9  0.86  1.0

Ti Ti Ti Ti Ti Ti Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si