data_NbFeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   131.39
_cell_angle_beta   131.39
_cell_angle_gamma   71.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeAu2
_chemical_formula_sum   'Nb1 Fe1 Au2'
_cell_volume   63.34
_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  0.98  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.95  1.0
  Au  Au1  1  0.0  0.0  0.98  1.0

data_NbFeAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   125.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFeAu2
_chemical_formula_sum   'Nb2 Fe2 Au4'
_cell_volume   126.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.02  0.0  0.02  1.0
  Fe  Fe1  2  0.5  0.5  0.0  1.0
  Au  Au2  2  0.02  0.0  0.02  1.0
  Au  Au3  2  0.05  0.0  0.05  1.0

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