data_NbTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlAu2
_chemical_formula_sum   'Nb1 Tl1 Au2'
_cell_volume   78.18
_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  0.9  1.0
  Tl  Tl3  1  0.55  0.55  0.06  1.0
  Au  Au0  1  0.0  0.0  0.13  1.0
  Au  Au1  1  0.55  0.55  0.11  1.0

data_NbTlAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTlAu2
_chemical_formula_sum   'Nb2 Tl2 Au4'
_cell_volume   156.35
_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  0.9  1.0
  Tl  Tl1  2  0.05  0.5  0.06  1.0
  Au  Au2  2  0.0  0.0  0.13  1.0
  Au  Au3  2  0.05  0.5  0.11  1.0

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