data_Tl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23
_cell_length_b   11.23
_cell_length_c   11.23
_cell_angle_alpha   162.94
_cell_angle_beta   162.94
_cell_angle_gamma   24.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Fe
_chemical_formula_sum   'Tl4 Fe2'
_cell_volume   121.94
_cell_formula_units_Z   2
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
  Tl  Tl2  1  0.67  0.0  0.98  1.0
  Tl  Tl3  1  0.0  0.0  0.49  1.0
  Tl  Tl4  1  0.67  0.0  0.0  1.0
  Tl  Tl5  1  0.0  0.0  0.47  1.0
  Fe  Fe0  1  0.0  0.67  0.49  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_Tl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   11.23
_cell_angle_alpha   98.53
_cell_angle_beta   98.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Fe
_chemical_formula_sum   'Tl4 Fe2'
_cell_volume   121.94
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.02  0.0  0.68  1.0
  Tl  Tl1  1  0.51  0.0  0.51  1.0
  Tl  Tl2  1  0.53  0.0  0.53  1.0
  Tl  Tl3  1  1.0  0.0  0.66  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.17  0.67  0.17  1.0

Tl Tl Tl Tl Fe Fe
Tl Tl Tl Tl Fe Fe 0 2 o o + 1 3 o o o 4 5 o + + 4 5 o o o 