data_TlFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Au
_chemical_formula_sum   'Tl1 Fe2 Au1'
_cell_volume   65.92
_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  Tl3  1  0.86  0.0  0.0  1.0
  Fe  Fe1  1  0.43  0.95  0.48  1.0
  Fe  Fe2  1  0.43  0.05  0.48  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlFe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   107.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Au
_chemical_formula_sum   'Tl1 Fe2 Au1'
_cell_volume   65.92
_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  0.0  0.86  0.0  1.0
  Fe  Fe1  1  0.48  0.43  0.95  1.0
  Fe  Fe2  1  0.48  0.43  0.05  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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