data_TlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   144.43
_cell_angle_beta   144.43
_cell_angle_gamma   51.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2
_chemical_formula_sum   'Tl1 Fe2'
_cell_volume   47.62
_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
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.87  1.0
  Fe  Fe1  1  0.0  0.0  0.53  1.0

data_TlFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   115.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFe2
_chemical_formula_sum   'Tl2 Fe4'
_cell_volume   95.23
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.13  1.0
  Fe  Fe2  2  0.0  0.0  0.47  1.0

Tl Fe Fe