data_KCaHgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaHgRu
_chemical_formula_sum   'K1 Ca1 Hg1 Ru1'
_cell_volume   94.33
_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  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.42  0.42  0.42  1.0
  Hg  Hg1  1  0.61  0.61  0.61  1.0
  Ru  Ru3  1  0.81  0.81  0.81  1.0

data_KCaHgRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaHgRu
_chemical_formula_sum   'K3 Ca3 Hg3 Ru3'
_cell_volume   282.98
_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  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.58  1.0
  Hg  Hg2  3  0.0  0.0  0.39  1.0
  Ru  Ru3  3  0.0  0.0  0.19  1.0

K Ca Hg Ru
K Ca Hg Ru 0 3 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 - o o 1 3 o - o 1 3 o o - 1 2 o o o 2 3 o o o 
KCaRuHg crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to one Ru(1) and three equivalent Hg(1) atoms. The K(1)-Ru(1) bond length is 2.42 Å. All K(1)-Hg(1) bond lengths are 3.03 Å. Ca(1) is bonded in a 1-coordinate geometry to three equivalent Ru(1) and one Hg(1) atom. All Ca(1)-Ru(1) bond lengths are 3.03 Å. The Ca(1)-Hg(1) bond length is 2.42 Å. Ru(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Ca(1), and one Hg(1) atom. The Ru(1)-Hg(1) bond length is 2.42 Å. Hg(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Ca(1), and one Ru(1) atom.