data_ZrNbAlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbAlHg
_chemical_formula_sum   'Zr1 Nb1 Al1 Hg1'
_cell_volume   79.22
_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
  Zr  Zr3  1  0.11  0.11  0.11  1.0
  Nb  Nb2  1  0.41  0.41  0.41  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.7  0.7  0.7  1.0

data_ZrNbAlHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNbAlHg
_chemical_formula_sum   'Zr3 Nb3 Al3 Hg3'
_cell_volume   237.65
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Zr  Zr0  3  0.0  0.0  0.89  1.0
  Nb  Nb1  3  0.0  0.0  0.59  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.3  1.0

Zr Nb Al Hg
ZrNbHgAl crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to four equivalent Nb(1), three equivalent Hg(1), and one Al(1) atom. There are three shorter (2.82 Å) and one longer (3.49 Å) Zr(1)-Nb(1) bond length. All Zr(1)-Hg(1) bond lengths are 2.92 Å. The Zr(1)-Al(1) bond length is 1.34 Å. Nb(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), four equivalent Hg(1), and three equivalent Al(1) atoms. There are three shorter (2.82 Å) and one longer (3.49 Å) Nb(1)-Hg(1) bond length. All Nb(1)-Al(1) bond lengths are 2.92 Å. Hg(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), four equivalent Nb(1), and three equivalent Al(1) atoms. All Hg(1)-Al(1) bond lengths are 2.82 Å. Al(1) is bonded in a single-bond geometry to one Zr(1), three equivalent Nb(1), and three equivalent Hg(1) atoms.