data_ZrAl3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl3Hg
_chemical_formula_sum   'Zr1 Al3 Hg1'
_cell_volume   119.92
_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  Zr1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.47  0.0  0.47  1.0
  Al  Al3  1  0.47  0.47  0.0  1.0
  Al  Al4  1  0.0  0.47  0.47  1.0
  Hg  Hg0  1  0.47  0.47  0.47  1.0

data_ZrAl3Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrAl3Hg
_chemical_formula_sum   'Zr3 Al9 Hg3'
_cell_volume   359.75
_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
  Al  Al1  9  0.02  0.51  0.98  1.0
  Hg  Hg2  3  0.0  0.0  0.47  1.0

Zr Al Al Al Hg
Zr Al Al Al Hg 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o - o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 
ZrHgAl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent Al(1) atoms. There are three shorter (3.25 Å) and six longer (3.50 Å) Zr(1)-Al(1) bond lengths. Hg(1) is bonded to six equivalent Al(1) atoms to form corner-sharing HgAl6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.30 Å) and three longer (2.64 Å) Hg(1)-Al(1) bond lengths. Al(1) is bonded in a distorted linear geometry to three equivalent Zr(1) and two equivalent Hg(1) atoms.