data_KTlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlNi3
_chemical_formula_sum   'K1 Tl1 Ni3'
_cell_volume   121.42
_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  K4  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.48  0.48  0.48  1.0
  Ni  Ni0  1  0.48  0.0  0.48  1.0
  Ni  Ni1  1  0.48  0.48  0.0  1.0
  Ni  Ni2  1  0.0  0.48  0.48  1.0

data_KTlNi3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTlNi3
_chemical_formula_sum   'K3 Tl3 Ni9'
_cell_volume   364.27
_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
  Tl  Tl1  3  0.0  0.0  0.48  1.0
  Ni  Ni2  9  0.02  0.51  0.98  1.0

K Tl Ni Ni Ni
KNi3Tl is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. K(1) is bonded to twelve equivalent Ni(1) atoms to form KNi12 cuboctahedra that share corners with twelve equivalent K(1)Ni12 cuboctahedra, faces with six equivalent K(1)Ni12 cuboctahedra, and faces with eight equivalent Tl(1)Ni6 octahedra. There are a spread of K(1)-Ni(1) bond distances ranging from 3.33-3.67 Å. Ni(1) is bonded to four equivalent K(1) and two equivalent Tl(1) atoms to form a mixture of distorted corner, edge, and face-sharing NiK4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. There is one shorter (2.36 Å) and one longer (2.60 Å) Ni(1)-Tl(1) bond length. Tl(1) is bonded to six equivalent Ni(1) atoms to form TlNi6 octahedra that share corners with six equivalent Tl(1)Ni6 octahedra and faces with eight equivalent K(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.