data_Zr2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReHg
_chemical_formula_sum   'Zr2 Re1 Hg1'
_cell_volume   77.34
_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  Zr2  1  0.69  0.69  0.69  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.38  0.38  0.38  1.0
  Hg  Hg0  1  0.07  0.07  0.07  1.0

data_Zr2ReHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2ReHg
_chemical_formula_sum   'Zr6 Re3 Hg3'
_cell_volume   232.01
_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  -0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.31  1.0
  Re  Re2  3  0.0  0.0  0.62  1.0
  Hg  Hg3  3  0.0  0.0  0.93  1.0

Zr Zr Re Hg
Zr Zr Re Hg 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
Zr2ReHg crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to four equivalent Zr(2), four equivalent Re(1), and three equivalent Hg(1) atoms. There are three shorter (2.78 Å) and one longer (3.62 Å) Zr(1)-Zr(2) bond length. There are three shorter (2.78 Å) and one longer (3.62 Å) Zr(1)-Re(1) bond length. All Zr(1)-Hg(1) bond lengths are 2.82 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to four equivalent Zr(1), three equivalent Re(1), and one Hg(1) atom. All Zr(2)-Re(1) bond lengths are 2.82 Å. The Zr(2)-Hg(1) bond length is 0.85 Å. Re(1) is bonded in a 10-coordinate geometry to three equivalent Zr(2), four equivalent Zr(1), and three equivalent Hg(1) atoms. All Re(1)-Hg(1) bond lengths are 2.78 Å. Hg(1) is bonded in a single-bond geometry to one Zr(2), three equivalent Zr(1), and three equivalent Re(1) atoms.