data_TiAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   9.1
_cell_angle_alpha   17.5
_cell_angle_beta   17.5
_cell_angle_gamma   17.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Fe
_chemical_formula_sum   'Ti1 Al2 Fe1'
_cell_volume   59.49
_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  Ti3  1  0.0  0.0  0.7  1.0
  Al  Al0  1  0.0  0.0  0.87  1.0
  Al  Al1  1  0.0  0.0  0.21  1.0
  Fe  Fe2  1  0.0  0.0  0.42  1.0

data_TiAl2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAl2Fe
_chemical_formula_sum   'Ti2 Al4 Fe2'
_cell_volume   118.97
_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  0.0  0.0  0.3  1.0
  Al  Al1  2  0.0  0.0  0.13  1.0
  Al  Al2  2  0.0  0.0  0.79  1.0
  Fe  Fe3  2  0.0  0.0  0.58  1.0

Ti Al Al Fe
Ti Al Al Fe 0 1 o o o 2 3 o o o 