data_LiTlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.44
_cell_angle_alpha   113.38
_cell_angle_beta   113.38
_cell_angle_gamma   38.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlFe2
_chemical_formula_sum   'Li1 Tl1 Fe2'
_cell_volume   61.39
_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  Li2  1  0.81  0.0  0.03  1.0
  Tl  Tl3  1  0.46  0.0  0.02  1.0
  Fe  Fe0  1  0.27  0.0  0.88  1.0
  Fe  Fe1  1  0.07  0.0  0.14  1.0

data_LiTlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.44
_cell_length_c   4.94
_cell_angle_alpha   113.38
_cell_angle_beta   109.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlFe2
_chemical_formula_sum   'Li1 Tl1 Fe2'
_cell_volume   61.39
_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  0.03  0.81  1.0
  Tl  Tl1  1  0.0  0.02  0.46  1.0
  Fe  Fe2  1  0.0  0.14  0.07  1.0
  Fe  Fe3  1  0.0  0.88  0.27  1.0

Li Tl Fe Fe
Li Tl Fe Fe 0 3 + o o 1 2 o o - 