data_LaZrZnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrZnHg
_chemical_formula_sum   'La1 Zr1 Zn1 Hg1'
_cell_volume   97.12
_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
  La  La1  1  0.65  0.65  0.65  1.0
  Zr  Zr3  1  0.82  0.82  0.82  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.47  0.47  0.47  1.0

data_LaZrZnHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrZnHg
_chemical_formula_sum   'La3 Zr3 Zn3 Hg3'
_cell_volume   291.36
_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
  La  La0  3  0.0  0.0  0.35  1.0
  Zr  Zr1  3  0.0  0.0  0.18  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.53  1.0

La Zr Zn Hg
LaZrHgZn crystallizes in the trigonal R3m space group. La(1) is bonded in a 5-coordinate geometry to one Zr(1), one Hg(1), and three equivalent Zn(1) atoms. The La(1)-Zr(1) bond length is 2.22 Å. The La(1)-Hg(1) bond length is 2.22 Å. All La(1)-Zn(1) bond lengths are 2.99 Å. Zr(1) is bonded to one La(1), three equivalent Hg(1), and one Zn(1) atom to form distorted ZrLaZnHg3 trigonal bipyramids that share corners with six equivalent Zr(1)LaZnHg3 trigonal bipyramids and corners with three equivalent Zn(1)La3Zr trigonal pyramids. All Zr(1)-Hg(1) bond lengths are 2.99 Å. The Zr(1)-Zn(1) bond length is 2.22 Å. Hg(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Zr(1) atoms. Zn(1) is bonded to three equivalent La(1) and one Zr(1) atom to form distorted ZnLa3Zr trigonal pyramids that share corners with three equivalent Zr(1)LaZnHg3 trigonal bipyramids and corners with six equivalent Zn(1)La3Zr trigonal pyramids.