data_ZrCrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrHg
_chemical_formula_sum   'Zr1 Cr1 Hg1'
_cell_volume   70.38
_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  0.28  0.28  0.28  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.64  0.64  0.64  1.0

data_ZrCrHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCrHg
_chemical_formula_sum   'Zr3 Cr3 Hg3'
_cell_volume   211.14
_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  0.72  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.36  1.0

Zr Cr Hg
Zr Cr Hg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
ZrCrHg crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent Cr(1) and three equivalent Hg(1) atoms to form ZrCr4Hg3 hexagonal pyramids that share corners with three equivalent Cr(1)Zr4Hg3 hexagonal pyramids, corners with six equivalent Zr(1)Cr4Hg3 hexagonal pyramids, edges with three equivalent Cr(1)Zr4Hg3 hexagonal pyramids, and edges with six equivalent Zr(1)Cr4Hg3 hexagonal pyramids. There are three shorter (2.75 Å) and one longer (3.14 Å) Zr(1)-Cr(1) bond length. All Zr(1)-Hg(1) bond lengths are 2.69 Å. Cr(1) is bonded to four equivalent Zr(1) and three equivalent Hg(1) atoms to form CrZr4Hg3 hexagonal pyramids that share corners with three equivalent Zr(1)Cr4Hg3 hexagonal pyramids, corners with six equivalent Cr(1)Zr4Hg3 hexagonal pyramids, edges with three equivalent Zr(1)Cr4Hg3 hexagonal pyramids, and edges with six equivalent Cr(1)Zr4Hg3 hexagonal pyramids. All Cr(1)-Hg(1) bond lengths are 2.69 Å. Hg(1) is bonded in a hexagonal planar geometry to three equivalent Zr(1) and three equivalent Cr(1) atoms.