data_NbMoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoAu2
_chemical_formula_sum   'Nb1 Mo1 Au2'
_cell_volume   68.45
_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  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.8  0.0  0.0  1.0
  Au  Au0  1  0.4  0.19  0.4  1.0
  Au  Au1  1  0.4  0.81  0.4  1.0

data_NbMoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   114.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoAu2
_chemical_formula_sum   'Nb1 Mo1 Au2'
_cell_volume   68.45
_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  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.8  0.0  1.0
  Au  Au2  1  0.4  0.4  0.19  1.0
  Au  Au3  1  0.4  0.4  0.81  1.0

Nb Mo Au Au
Nb Mo Au Au 0 1 - o o 0 2 o o o 1 3 o - o 2 3 o - o 