data_Al2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlFe
_chemical_formula_sum   'Al2 Tl1 Fe1'
_cell_volume   69.75
_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
  Al  Al0  1  0.31  0.0  0.63  1.0
  Al  Al1  1  0.0  0.31  0.63  1.0
  Tl  Tl3  1  0.31  0.31  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_Al2TlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2TlFe
_chemical_formula_sum   'Al4 Tl2 Fe2'
_cell_volume   139.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  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
  Al  Al0  4  0.16  0.16  0.63  1.0
  Tl  Tl1  2  0.31  0.0  -0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

Al Al Tl Fe
Al Al Tl Fe 0 3 o o + 0 1 o o o 0 2 o o + 1 3 o o + 1 2 o o + 2 3 o o o 