data_KLaBiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaBiRu
_chemical_formula_sum   'K1 La1 Bi1 Ru1'
_cell_volume   98.72
_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  0.0  0.0  0.0  1.0
  La  La2  1  0.5  0.5  0.5  1.0
  Bi  Bi0  1  0.83  0.83  0.83  1.0
  Ru  Ru3  1  0.67  0.67  0.67  1.0

data_KLaBiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLaBiRu
_chemical_formula_sum   'K3 La3 Bi3 Ru3'
_cell_volume   296.15
_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
  La  La1  3  0.0  0.0  0.5  1.0
  Bi  Bi2  3  0.0  0.0  0.17  1.0
  Ru  Ru3  3  0.0  0.0  0.33  1.0

K La Bi Ru
K La Bi Ru 0 2 - - - 1 3 o o o 2 3 o o o 
KLaRuBi crystallizes in the trigonal R3m space group. K(1) is bonded to three equivalent Ru(1) and one Bi(1) atom to form distorted KBiRu3 trigonal pyramids that share  a cornercorner with one Ru(1)K3LaBi trigonal bipyramid, corners with three equivalent Bi(1)KLa3Ru trigonal bipyramids, and corners with six equivalent K(1)BiRu3 trigonal pyramids. All K(1)-Ru(1) bond lengths are 3.00 Å. The K(1)-Bi(1) bond length is 2.11 Å. La(1) is bonded in a distorted single-bond geometry to one Ru(1) and three equivalent Bi(1) atoms. The La(1)-Ru(1) bond length is 2.11 Å. All La(1)-Bi(1) bond lengths are 3.00 Å. Ru(1) is bonded to three equivalent K(1), one La(1), and one Bi(1) atom to form distorted RuK3LaBi trigonal bipyramids that share corners with six equivalent Ru(1)K3LaBi trigonal bipyramids,  a cornercorner with one K(1)BiRu3 trigonal pyramid, and edges with three equivalent Bi(1)KLa3Ru trigonal bipyramids. The Ru(1)-Bi(1) bond length is 2.11 Å. Bi(1) is bonded to one K(1), three equivalent La(1), and one Ru(1) atom to form distorted BiKLa3Ru trigonal bipyramids that share corners with six equivalent Bi(1)KLa3Ru trigonal bipyramids, corners with three equivalent K(1)BiRu3 trigonal pyramids, and edges with three equivalent Ru(1)K3LaBi trigonal bipyramids.