data_LiTlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.65
_cell_length_c   3.12
_cell_angle_alpha   74.3
_cell_angle_beta   73.67
_cell_angle_gamma   32.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlFe
_chemical_formula_sum   'Li1 Tl1 Fe1'
_cell_volume   50.69
_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
  Li  Li1  1  0.18  0.23  0.56  1.0
  Tl  Tl2  1  0.18  0.23  0.97  1.0
  Fe  Fe0  1  0.18  0.23  0.3  1.0

data_LiTlFe
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.12
_cell_length_b   10.41
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   LiTlFe
_chemical_formula_sum   'Li2 Tl2 Fe2'
_cell_volume   101.41
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Li  Li0  2  0.0  0.5  0.79  1.0
  Tl  Tl1  2  0.0  0.5  0.2  1.0
  Fe  Fe2  2  0.0  0.5  0.53  1.0

Li Tl Fe
Li Tl Fe 0 2 o o o 1 2 o o + 