data_NbTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.06
_cell_length_b   10.06
_cell_length_c   10.06
_cell_angle_alpha   17.73
_cell_angle_beta   17.73
_cell_angle_gamma   17.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlAu2
_chemical_formula_sum   'Nb1 Tl1 Au2'
_cell_volume   82.36
_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
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.84  1.0
  Au  Au0  1  0.0  0.0  0.04  1.0
  Au  Au1  1  0.0  0.0  0.65  1.0

data_NbTlAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   10.06
_cell_angle_alpha   90.0
_cell_angle_beta   100.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTlAu2
_chemical_formula_sum   'Nb2 Tl2 Au4'
_cell_volume   164.72
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.16  1.0
  Au  Au2  2  0.0  0.0  0.35  1.0
  Au  Au3  2  0.0  0.0  0.96  1.0

Nb Tl Au Au
Nb Tl Au Au 0 2 o o o 0 1 o o - 1 3 o o o 1 2 o o + 