data_NbTc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   2.73
_cell_angle_alpha   102.52
_cell_angle_beta   102.52
_cell_angle_gamma   118.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc2Au
_chemical_formula_sum   'Nb1 Tc2 Au1'
_cell_volume   64.82
_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  Nb1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.82  0.34  0.24  1.0
  Tc  Tc3  1  0.82  0.66  0.24  1.0
  Au  Au0  1  0.8  0.0  0.0  1.0

data_NbTc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.09
_cell_length_c   5.45
_cell_angle_alpha   116.64
_cell_angle_beta   102.52
_cell_angle_gamma   94.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc2Au
_chemical_formula_sum   'Nb1 Tc2 Au1'
_cell_volume   64.82
_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
  Tc  Tc1  1  0.58  0.34  0.16  1.0
  Tc  Tc2  1  0.9  0.66  0.48  1.0
  Au  Au3  1  0.0  0.0  0.8  1.0

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