data_ZrHgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgBr
_chemical_formula_sum   'Zr1 Hg1 Br1'
_cell_volume   78.26
_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  0.7  0.7  0.7  1.0
  Hg  Hg1  1  0.4  0.4  0.4  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrHgBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrHgBr
_chemical_formula_sum   'Zr3 Hg3 Br3'
_cell_volume   234.79
_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  0.3  1.0
  Hg  Hg1  3  0.0  0.0  0.6  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Zr Hg Br
Zr Hg Br 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o + 1 2 o + o 1 2 + o o 
ZrHgBr is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent Hg(1) and four equivalent Br(1) atoms to form distorted ZrHg4Br4 hexagonal bipyramids that share corners with six equivalent Hg(1)Zr4Br3 hexagonal pyramids, corners with six equivalent Br(1)Zr4Hg3 hexagonal pyramids, edges with twelve equivalent Zr(1)Hg4Br4 hexagonal bipyramids, edges with three equivalent Hg(1)Zr4Br3 hexagonal pyramids, and edges with three equivalent Br(1)Zr4Hg3 hexagonal pyramids. There are three shorter (2.80 Å) and one longer (3.56 Å) Zr(1)-Hg(1) bond length. There are three shorter (2.80 Å) and one longer (3.56 Å) Zr(1)-Br(1) bond length. Hg(1) is bonded to four equivalent Zr(1) and three equivalent Br(1) atoms to form distorted HgZr4Br3 hexagonal pyramids that share corners with six equivalent Zr(1)Hg4Br4 hexagonal bipyramids, corners with four equivalent Br(1)Zr4Hg3 hexagonal pyramids, corners with six equivalent Hg(1)Zr4Br3 hexagonal pyramids, edges with three equivalent Zr(1)Hg4Br4 hexagonal bipyramids, edges with six equivalent Hg(1)Zr4Br3 hexagonal pyramids, and edges with six equivalent Br(1)Zr4Hg3 hexagonal pyramids. All Hg(1)-Br(1) bond lengths are 2.87 Å. Br(1) is bonded to four equivalent Zr(1) and three equivalent Hg(1) atoms to form distorted BrZr4Hg3 hexagonal pyramids that share corners with six equivalent Zr(1)Hg4Br4 hexagonal bipyramids, corners with four equivalent Hg(1)Zr4Br3 hexagonal pyramids, corners with six equivalent Br(1)Zr4Hg3 hexagonal pyramids, edges with three equivalent Zr(1)Hg4Br4 hexagonal bipyramids, edges with six equivalent Hg(1)Zr4Br3 hexagonal pyramids, and edges with six equivalent Br(1)Zr4Hg3 hexagonal pyramids.