data_KTlNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlNi4
_chemical_formula_sum   'K1 Tl1 Ni4'
_cell_volume   93.06
_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  K0  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.4  0.4  0.4  1.0
  Ni  Ni1  1  0.49  0.49  0.7  1.0
  Ni  Ni2  1  0.49  0.7  0.49  1.0
  Ni  Ni3  1  0.7  0.49  0.49  1.0
  Ni  Ni4  1  0.7  0.7  0.7  1.0

data_KTlNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTlNi4
_chemical_formula_sum   'K3 Tl3 Ni12'
_cell_volume   279.18
_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  0.6  1.0
  Ni  Ni2  9  0.07  0.14  0.44  1.0
  Ni  Ni3  3  0.0  0.0  0.3  1.0

K Tl Ni Ni Ni Ni
K Tl Ni Ni Ni Ni 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KNi4Tl crystallizes in the trigonal R3m space group. K(1) is bonded in a 16-coordinate geometry to four equivalent Ni(2), nine equivalent Ni(1), and three equivalent Tl(1) atoms. There are three shorter (2.97 Å) and one longer (3.72 Å) K(1)-Ni(2) bond length. There are six shorter (2.98 Å) and three longer (3.68 Å) K(1)-Ni(1) bond lengths. All K(1)-Tl(1) bond lengths are 3.04 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent Ni(1), and three equivalent Tl(1) atoms. All Ni(2)-Ni(1) bond lengths are 1.84 Å. All Ni(2)-Tl(1) bond lengths are 2.96 Å. In the second Ni site, Ni(1) is bonded in a 2-coordinate geometry to three equivalent K(1), one Ni(2), two equivalent Ni(1), and two equivalent Tl(1) atoms. Both Ni(1)-Ni(1) bond lengths are 1.06 Å. There is one shorter (2.17 Å) and one longer (3.12 Å) Ni(1)-Tl(1) bond length. Tl(1) is bonded in a 12-coordinate geometry to three equivalent K(1), three equivalent Ni(2), and six equivalent Ni(1) atoms.