data_LiTl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.5
_cell_angle_alpha   104.98
_cell_angle_beta   104.98
_cell_angle_gamma   36.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Fe
_chemical_formula_sum   'Li1 Tl2 Fe1'
_cell_volume   73.11
_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  0.44  0.0  0.02  1.0
  Tl  Tl2  1  0.96  0.0  0.18  1.0
  Tl  Tl3  1  0.54  0.0  0.95  1.0
  Fe  Fe0  1  0.42  0.0  0.34  1.0

data_LiTl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.5
_cell_length_c   5.33
_cell_angle_alpha   104.98
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Fe
_chemical_formula_sum   'Li1 Tl2 Fe1'
_cell_volume   73.11
_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  0.02  0.44  1.0
  Tl  Tl1  1  0.0  0.18  0.96  1.0
  Tl  Tl2  1  0.0  0.95  0.54  1.0
  Fe  Fe3  1  0.0  0.34  0.42  1.0

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