data_Ti2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlFe
_chemical_formula_sum   'Ti2 Tl1 Fe1'
_cell_volume   65.91
_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  Ti1  1  0.56  0.56  0.51  1.0
  Ti  Ti2  1  0.0  0.0  0.5  1.0
  Tl  Tl3  1  0.56  0.56  0.52  1.0
  Fe  Fe0  1  0.0  0.0  0.31  1.0

data_Ti2TlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2TlFe
_chemical_formula_sum   'Ti4 Tl2 Fe2'
_cell_volume   131.82
_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  0.5  1.0
  Ti  Ti1  2  0.06  0.5  0.51  1.0
  Tl  Tl2  2  0.06  0.5  0.52  1.0
  Fe  Fe3  2  0.0  0.0  0.31  1.0

Ti Ti Tl Fe