data_KLiBeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiBeHg
_chemical_formula_sum   'K1 Li1 Be1 Hg1'
_cell_volume   95.21
_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
  K  K2  1  0.81  0.81  0.81  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.44  0.44  0.44  1.0
  Hg  Hg1  1  0.62  0.62  0.62  1.0

data_KLiBeHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiBeHg
_chemical_formula_sum   'K3 Li3 Be3 Hg3'
_cell_volume   285.64
_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
  K  K0  3  0.0  0.0  0.19  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Be  Be2  3  0.0  0.0  0.56  1.0
  Hg  Hg3  3  0.0  0.0  0.38  1.0

K Li Be Hg
K Li Be Hg 0 3 o o o 0 1 + + + 0 2 + o o 0 2 o + o 0 2 o o + 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 
KLiBeHg crystallizes in the trigonal R3m space group. K(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Be(1), and one Hg(1) atom. The K(1)-Li(1) bond length is 2.36 Å. All K(1)-Be(1) bond lengths are 3.01 Å. The K(1)-Hg(1) bond length is 2.36 Å. Li(1) is bonded to one K(1) and three equivalent Hg(1) atoms to form distorted LiKHg3 trigonal pyramids that share corners with six equivalent Li(1)KHg3 trigonal pyramids and edges with three equivalent Be(1)K3Hg trigonal pyramids. All Li(1)-Hg(1) bond lengths are 3.01 Å. Be(1) is bonded to three equivalent K(1) and one Hg(1) atom to form distorted BeK3Hg trigonal pyramids that share corners with six equivalent Be(1)K3Hg trigonal pyramids and edges with three equivalent Li(1)KHg3 trigonal pyramids. The Be(1)-Hg(1) bond length is 2.36 Å. Hg(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Li(1), and one Be(1) atom.