data_Na2TlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   132.72
_cell_angle_beta   131.48
_cell_angle_gamma   70.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlAu
_chemical_formula_sum   'Na2 Tl1 Au1'
_cell_volume   97.97
_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
  Na  Na1  1  0.0  0.33  0.38  1.0
  Na  Na2  1  0.27  0.0  0.26  1.0
  Tl  Tl3  1  0.0  0.0  0.64  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Na2TlAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.65
_cell_length_c   5.66
_cell_angle_alpha   114.26
_cell_angle_beta   113.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlAu
_chemical_formula_sum   'Na2 Tl1 Au1'
_cell_volume   97.97
_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
  Na  Na0  1  0.01  0.74  0.01  1.0
  Na  Na1  1  0.62  0.95  0.95  1.0
  Tl  Tl2  1  0.36  0.36  0.36  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Na Na Tl Au