data_Tl2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeAu
_chemical_formula_sum   'Tl2 Fe1 Au1'
_cell_volume   86.17
_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  0.21  0.0  0.21  1.0
  Tl  Tl3  1  0.0  0.21  0.21  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.41  1.0

data_Tl2FeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   125.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2FeAu
_chemical_formula_sum   'Tl4 Fe2 Au2'
_cell_volume   172.34
_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  4  0.4  0.4  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.09  0.5  0.59  1.0

Tl Tl Fe Au