data_KCaTlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTlRu
_chemical_formula_sum   'K1 Ca1 Tl1 Ru1'
_cell_volume   98.12
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.83  0.83  0.83  1.0
  Tl  Tl3  1  0.49  0.49  0.49  1.0
  Ru  Ru2  1  0.66  0.66  0.66  1.0

data_KCaTlRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaTlRu
_chemical_formula_sum   'K3 Ca3 Tl3 Ru3'
_cell_volume   294.37
_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  0.17  1.0
  Tl  Tl2  3  0.0  0.0  0.51  1.0
  Ru  Ru3  3  0.0  0.0  0.34  1.0

K Ca Tl Ru
KCaRuTl crystallizes in the trigonal R3m space group. K(1) is bonded to one Ca(1) and three equivalent Ru(1) atoms to form distorted KCaRu3 trigonal pyramids that share  a cornercorner with one Ru(1)K3CaTl trigonal bipyramid and corners with six equivalent K(1)CaRu3 trigonal pyramids. The K(1)-Ca(1) bond length is 2.15 Å. All K(1)-Ru(1) bond lengths are 2.99 Å. Ca(1) is bonded in a 5-coordinate geometry to one K(1), one Ru(1), and three equivalent Tl(1) atoms. The Ca(1)-Ru(1) bond length is 2.15 Å. All Ca(1)-Tl(1) bond lengths are 2.99 Å. Ru(1) is bonded to three equivalent K(1), one Ca(1), and one Tl(1) atom to form distorted RuK3CaTl trigonal bipyramids that share corners with six equivalent Ru(1)K3CaTl trigonal bipyramids and  a cornercorner with one K(1)CaRu3 trigonal pyramid. The Ru(1)-Tl(1) bond length is 2.15 Å. Tl(1) is bonded in a 1-coordinate geometry to three equivalent Ca(1) and one Ru(1) atom.