data_Li2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.74
_cell_angle_alpha   103.2
_cell_angle_beta   103.2
_cell_angle_gamma   34.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlFe
_chemical_formula_sum   'Li2 Tl1 Fe1'
_cell_volume   68.32
_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  0.0  0.0  0.07  1.0
  Li  Li2  1  0.64  0.0  0.53  1.0
  Tl  Tl3  1  0.32  0.0  0.3  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Li2TlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.74
_cell_length_c   5.12
_cell_angle_alpha   103.2
_cell_angle_beta   107.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlFe
_chemical_formula_sum   'Li2 Tl1 Fe1'
_cell_volume   68.32
_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  Li0  1  0.0  0.07  0.0  1.0
  Li  Li1  1  0.0  0.53  0.64  1.0
  Tl  Tl2  1  0.0  0.3  0.32  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Li Li Tl Fe