data_NaTlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlRu
_chemical_formula_sum   'Na1 Tl1 Ru1'
_cell_volume   70.11
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.64  0.64  0.64  1.0
  Ru  Ru1  1  0.27  0.27  0.27  1.0

data_NaTlRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTlRu
_chemical_formula_sum   'Na3 Tl3 Ru3'
_cell_volume   210.33
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.36  1.0
  Ru  Ru2  3  0.0  0.0  0.73  1.0

Na Tl Ru
NaRuTl crystallizes in the trigonal R3m space group. Na(1) is bonded to four equivalent Ru(1) and three equivalent Tl(1) atoms to form NaTl3Ru4 hexagonal pyramids that share corners with three equivalent Ru(1)Na4Tl3 hexagonal pyramids, corners with six equivalent Na(1)Tl3Ru4 hexagonal pyramids, edges with three equivalent Ru(1)Na4Tl3 hexagonal pyramids, and edges with six equivalent Na(1)Tl3Ru4 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.09 Å) Na(1)-Ru(1) bond length. All Na(1)-Tl(1) bond lengths are 2.69 Å. Ru(1) is bonded to four equivalent Na(1) and three equivalent Tl(1) atoms to form RuNa4Tl3 hexagonal pyramids that share corners with three equivalent Na(1)Tl3Ru4 hexagonal pyramids, corners with six equivalent Ru(1)Na4Tl3 hexagonal pyramids, edges with three equivalent Na(1)Tl3Ru4 hexagonal pyramids, and edges with six equivalent Ru(1)Na4Tl3 hexagonal pyramids. All Ru(1)-Tl(1) bond lengths are 2.69 Å. Tl(1) is bonded in a hexagonal planar geometry to three equivalent Na(1) and three equivalent Ru(1) atoms.