data_KLiCaRu
_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   KLiCaRu
_chemical_formula_sum   'K1 Li1 Ca1 Ru1'
_cell_volume   94.4
_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  K1  1  0.81  0.81  0.81  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.61  0.61  0.61  1.0
  Ru  Ru3  1  0.42  0.42  0.42  1.0

data_KLiCaRu
_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   KLiCaRu
_chemical_formula_sum   'K3 Li3 Ca3 Ru3'
_cell_volume   283.2
_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
  Ca  Ca2  3  0.0  0.0  0.39  1.0
  Ru  Ru3  3  0.0  0.0  0.58  1.0

K Li Ca Ru
K Li Ca Ru 0 2 o o o 0 1 + + + 0 3 + o o 0 3 o + o 0 3 o o + 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 
KLiCaRu crystallizes in the trigonal R3m space group. K(1) is bonded to one Li(1), one Ca(1), and three equivalent Ru(1) atoms to form distorted KLiCaRu3 trigonal bipyramids that share corners with three equivalent Li(1)KRu3 tetrahedra, corners with six equivalent K(1)LiCaRu3 trigonal bipyramids, and edges with three equivalent Li(1)KRu3 tetrahedra. The K(1)-Li(1) bond length is 2.42 Å. The K(1)-Ca(1) bond length is 2.42 Å. All K(1)-Ru(1) bond lengths are 3.02 Å. Li(1) is bonded to one K(1) and three equivalent Ru(1) atoms to form distorted LiKRu3 tetrahedra that share corners with six equivalent Li(1)KRu3 tetrahedra, corners with three equivalent K(1)LiCaRu3 trigonal bipyramids, and edges with three equivalent K(1)LiCaRu3 trigonal bipyramids. All Li(1)-Ru(1) bond lengths are 3.15 Å. Ca(1) is bonded in a distorted linear geometry to one K(1) and one Ru(1) atom. The Ca(1)-Ru(1) bond length is 2.42 Å. Ru(1) is bonded in a 1-coordinate geometry to three equivalent K(1), three equivalent Li(1), and one Ca(1) atom.