data_Zr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   9.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Hg
_chemical_formula_sum   'Zr16 Hg8'
_cell_volume   549.77
_cell_formula_units_Z   8
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  Zr8  1  0.63  0.88  0.88  1.0
  Zr  Zr9  1  0.88  0.63  0.88  1.0
  Zr  Zr10  1  0.88  0.88  0.63  1.0
  Zr  Zr11  1  0.63  0.63  0.63  1.0
  Zr  Zr12  1  0.5  0.5  0.92  1.0
  Zr  Zr13  1  0.5  0.92  0.5  1.0
  Zr  Zr14  1  0.92  0.5  0.5  1.0
  Zr  Zr15  1  0.08  0.5  0.5  1.0
  Zr  Zr16  1  0.5  0.08  0.5  1.0
  Zr  Zr17  1  0.5  0.5  0.08  1.0
  Zr  Zr18  1  0.75  0.75  0.33  1.0
  Zr  Zr19  1  0.75  0.33  0.75  1.0
  Zr  Zr20  1  0.33  0.75  0.75  1.0
  Zr  Zr21  1  0.17  0.75  0.75  1.0
  Zr  Zr22  1  0.75  0.17  0.75  1.0
  Zr  Zr23  1  0.75  0.75  0.17  1.0
  Hg  Hg0  1  0.82  0.82  0.82  1.0
  Hg  Hg1  1  0.68  0.68  0.82  1.0
  Hg  Hg2  1  0.68  0.82  0.68  1.0
  Hg  Hg3  1  0.82  0.68  0.68  1.0
  Hg  Hg4  1  0.43  0.43  0.43  1.0
  Hg  Hg5  1  0.57  0.57  0.43  1.0
  Hg  Hg6  1  0.57  0.43  0.57  1.0
  Hg  Hg7  1  0.43  0.57  0.57  1.0

data_Zr2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   22.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2Hg
_chemical_formula_sum   'Zr48 Hg24'
_cell_volume   1649.31
_cell_formula_units_Z   24
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  9  0.05  0.53  0.02  1.0
  Zr  Zr1  9  0.05  0.53  0.77  1.0
  Zr  Zr2  9  0.17  0.08  0.21  1.0
  Zr  Zr3  9  0.19  0.39  0.3  1.0
  Zr  Zr4  9  0.19  0.39  0.05  1.0
  Zr  Zr5  3  0.0  0.0  0.37  1.0
  Hg  Hg6  9  0.05  0.09  0.27  1.0
  Hg  Hg7  9  0.09  0.05  0.47  1.0
  Hg  Hg8  3  0.0  0.0  0.18  1.0
  Hg  Hg9  3  0.0  0.0  0.57  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Hg Hg Hg Hg Hg Hg Hg Hg
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Hg Hg Hg Hg Hg Hg Hg Hg 0 17 o o o 0 18 o o o 0 16 o o o 1 19 o o o 1 17 o o o 1 16 o o o 2 19 o o o 2 18 o o o 2 16 o o o 3 23 o o o 3 22 o o o 3 21 o o o 3 4 o o o 3 5 o o o 3 12 o o o 3 6 o o o 3 11 o o o 3 10 o o o 3 19 o o o 3 18 o o o 3 17 o o o 4 9 o o + 5 8 o + o 6 7 + o o 10 15 o o o 11 14 o o o 12 13 o o o 17 19 o o o 17 18 o o o 18 19 o o o 20 23 o o o 20 22 o o o 20 21 o o o 21 22 o o o 21 23 o o o 22 23 o o o 
Zr2Hg crystallizes in the trigonal R3m space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Hg(1) and two equivalent Hg(2) atoms. The Zr(1)-Hg(1) bond length is 1.50 Å. Both Zr(1)-Hg(2) bond lengths are 1.84 Å. In the second Zr site, Zr(2) is bonded in a cuboctahedral geometry to three equivalent Zr(3), three equivalent Zr(5), three equivalent Hg(2), and three equivalent Hg(4) atoms. All Zr(2)-Zr(3) bond lengths are 2.26 Å. All Zr(2)-Zr(5) bond lengths are 2.25 Å. All Zr(2)-Hg(2) bond lengths are 2.46 Å. All Zr(2)-Hg(4) bond lengths are 2.37 Å. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to one Zr(2), one Zr(4), two equivalent Zr(5), and one Hg(2) atom. The Zr(3)-Zr(4) bond length is 1.47 Å. Both Zr(3)-Zr(5) bond lengths are 2.32 Å. The Zr(3)-Hg(2) bond length is 2.46 Å. In the fourth Zr site, Zr(4) is bonded in a 3-coordinate geometry to one Zr(3), one Hg(2), and one Hg(3) atom. The Zr(4)-Hg(2) bond length is 2.45 Å. The Zr(4)-Hg(3) bond length is 2.73 Å. In the fifth Zr site, Zr(5) is bonded in a 5-coordinate geometry to one Zr(2), one Zr(6), two equivalent Zr(3), and one Hg(4) atom. The Zr(5)-Zr(6) bond length is 1.47 Å. The Zr(5)-Hg(4) bond length is 2.46 Å. In the sixth Zr site, Zr(6) is bonded in a 3-coordinate geometry to one Zr(5), one Hg(1), and one Hg(4) atom. The Zr(6)-Hg(1) bond length is 2.73 Å. The Zr(6)-Hg(4) bond length is 2.45 Å. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1) and three equivalent Zr(6) atoms. In the second Hg site, Hg(2) is bonded in a 7-coordinate geometry to one Zr(2), one Zr(3), one Zr(4), two equivalent Zr(1), and two equivalent Hg(2) atoms. Both Hg(2)-Hg(2) bond lengths are 1.30 Å. In the third Hg site, Hg(3) is bonded in a 3-coordinate geometry to three equivalent Zr(4) atoms. In the fourth Hg site, Hg(4) is bonded in a 5-coordinate geometry to one Zr(2), one Zr(5), one Zr(6), and two equivalent Hg(4) atoms. Both Hg(4)-Hg(4) bond lengths are 1.30 Å.