data_Nb2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgAu
_chemical_formula_sum   'Nb2 Hg1 Au1'
_cell_volume   73.75
_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  0.46  0.46  0.58  1.0
  Nb  Nb3  1  0.46  0.46  0.07  1.0
  Hg  Hg1  1  0.0  0.0  0.32  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Nb2HgAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2HgAu
_chemical_formula_sum   'Nb4 Hg2 Au2'
_cell_volume   147.51
_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  0.46  0.0  0.07  1.0
  Nb  Nb1  2  0.46  0.0  0.58  1.0
  Hg  Hg2  2  0.0  0.0  0.32  1.0
  Au  Au3  2  0.0  0.0  0.0  1.0

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