data_NbTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlAu2
_chemical_formula_sum   'Nb1 Tl1 Au2'
_cell_volume   79.2
_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  0.03  0.0  0.0  1.0
  Au  Au0  1  0.51  0.8  0.48  1.0
  Au  Au1  1  0.51  0.2  0.48  1.0

data_NbTlAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.35
_cell_length_b   2.97
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   111.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbTlAu2
_chemical_formula_sum   'Nb1 Tl1 Au2'
_cell_volume   79.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.03  0.0  0.0  1.0
  Au  Au2  1  0.51  0.5  0.2  1.0
  Au  Au3  1  0.51  0.5  0.8  1.0

Nb Tl Au Au