data_Tl(NiAu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   145.52
_cell_angle_beta   145.52
_cell_angle_gamma   49.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl(NiAu)2
_chemical_formula_sum   'Tl1 Ni2 Au2'
_cell_volume   89.51
_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  Tl4  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.11  1.0
  Ni  Ni3  1  0.0  0.0  0.78  1.0
  Au  Au0  1  0.0  0.94  0.97  1.0
  Au  Au1  1  0.94  0.0  0.97  1.0

data_Tl(NiAu)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   114.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl(NiAu)2
_chemical_formula_sum   'Tl2 Ni4 Au4'
_cell_volume   179.03
_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
  Ni  Ni1  2  0.0  0.0  0.22  1.0
  Ni  Ni2  2  0.0  0.0  0.89  1.0
  Au  Au3  4  0.47  0.47  0.97  1.0

Tl Ni Ni Au Au
Tl Ni Ni Au Au 0 4 - o - 0 3 o - - 0 1 o o o 0 2 o o - 1 4 - o - 1 3 o - - 2 4 - o o 2 3 o - o 