data_Nb2AgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   149.99
_cell_angle_beta   127.22
_cell_angle_gamma   61.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AgAu
_chemical_formula_sum   'Nb2 Ag1 Au1'
_cell_volume   73.12
_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  0.02  1.0
  Nb  Nb3  1  0.48  0.0  0.35  1.0
  Ag  Ag0  1  0.0  0.0  0.91  1.0
  Au  Au1  1  0.0  0.53  0.5  1.0

data_Nb2AgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.07
_cell_length_c   5.7
_cell_angle_alpha   116.39
_cell_angle_beta   105.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AgAu
_chemical_formula_sum   'Nb2 Ag1 Au1'
_cell_volume   73.12
_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  0.13  0.65  0.13  1.0
  Nb  Nb1  1  0.98  0.98  0.98  1.0
  Ag  Ag2  1  0.09  0.09  0.09  1.0
  Au  Au3  1  0.5  0.03  0.03  1.0

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