data_NbAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   2.88
_cell_angle_alpha   97.94
_cell_angle_beta   97.94
_cell_angle_gamma   122.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAsAu2
_chemical_formula_sum   'Nb1 As1 Au2'
_cell_volume   72.46
_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  0.69  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.94  0.43  0.38  1.0
  Au  Au2  1  0.94  0.57  0.38  1.0

data_NbAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.34
_cell_length_c   5.56
_cell_angle_alpha   114.47
_cell_angle_beta   97.94
_cell_angle_gamma   104.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAsAu2
_chemical_formula_sum   'Nb1 As1 Au2'
_cell_volume   72.46
_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  0.69  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.82  0.43  0.37  1.0
  Au  Au3  1  0.95  0.57  0.5  1.0

Nb As Au Au
Nb As Au Au 0 2 o o o 0 1 + o o 2 3 o o o 