data_TlFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   151.37
_cell_angle_beta   151.37
_cell_angle_gamma   40.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeAu
_chemical_formula_sum   'Tl1 Fe1 Au1'
_cell_volume   56.86
_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  0.82  1.0
  Fe  Fe1  1  0.0  0.0  0.7  1.0
  Au  Au0  1  0.0  0.0  0.25  1.0

data_TlFeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   110.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFeAu
_chemical_formula_sum   'Tl2 Fe2 Au2'
_cell_volume   113.71
_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  0.18  1.0
  Fe  Fe1  2  0.0  0.0  0.3  1.0
  Au  Au2  2  0.0  0.0  0.75  1.0

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