data_NbInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.38
_cell_angle_alpha   100.65
_cell_angle_beta   100.65
_cell_angle_gamma   36.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInAu2
_chemical_formula_sum   'Nb1 In1 Au2'
_cell_volume   76.52
_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  Nb3  1  0.79  0.0  0.17  1.0
  In  In2  1  0.15  0.0  0.72  1.0
  Au  Au0  1  1.0  0.0  0.09  1.0
  Au  Au1  1  0.55  0.0  0.94  1.0

data_NbInAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.94
_cell_length_c   5.38
_cell_angle_alpha   100.65
_cell_angle_beta   90.0
_cell_angle_gamma   108.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInAu2
_chemical_formula_sum   'Nb1 In1 Au2'
_cell_volume   76.52
_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  Nb0  1  0.0  0.21  0.83  1.0
  In  In1  1  0.0  0.85  0.28  1.0
  Au  Au2  1  0.0  0.0  0.91  1.0
  Au  Au3  1  0.0  0.45  0.06  1.0

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