data_Nb2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.06
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   32.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgAu
_chemical_formula_sum   'Nb2 Hg1 Au1'
_cell_volume   75.02
_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  0.91  0.0  0.78  1.0
  Nb  Nb3  1  0.38  0.0  0.2  1.0
  Hg  Hg1  1  0.64  0.0  0.49  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Nb2HgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.06
_cell_length_c   5.29
_cell_angle_alpha   99.54
_cell_angle_beta   106.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgAu
_chemical_formula_sum   'Nb2 Hg1 Au1'
_cell_volume   75.02
_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  0.2  0.38  1.0
  Nb  Nb1  1  0.0  0.78  0.91  1.0
  Hg  Hg2  1  0.0  0.49  0.64  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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