data_Tl2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   137.57
_cell_angle_beta   137.57
_cell_angle_gamma   61.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeAu
_chemical_formula_sum   'Tl2 Fe1 Au1'
_cell_volume   86.92
_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  0.09  0.0  0.48  1.0
  Tl  Tl3  1  0.0  0.0  0.97  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.09  0.48  1.0

data_Tl2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.78
_cell_angle_alpha   111.21
_cell_angle_beta   111.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeAu
_chemical_formula_sum   'Tl2 Fe1 Au1'
_cell_volume   86.92
_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  Tl0  1  0.03  0.0  0.03  1.0
  Tl  Tl1  1  0.52  0.0  0.61  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.61  0.09  0.61  1.0

Tl Tl Fe Au
Tl Tl Fe Au 0 3 o o o 1 2 o o + 