data_KNbTlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNbTlNi
_chemical_formula_sum   'K1 Nb1 Tl1 Ni1'
_cell_volume   87.94
_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
  Nb  Nb1  1  0.53  0.53  0.53  1.0
  Tl  Tl3  1  0.29  0.29  0.29  1.0
  Ni  Ni2  1  0.76  0.76  0.76  1.0

data_KNbTlNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNbTlNi
_chemical_formula_sum   'K3 Nb3 Tl3 Ni3'
_cell_volume   263.82
_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
  Nb  Nb1  3  0.0  0.0  0.47  1.0
  Tl  Tl2  3  0.0  0.0  0.71  1.0
  Ni  Ni3  3  0.0  0.0  0.24  1.0

K Nb Tl Ni
K Nb Tl Ni 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
KNbNiTl crystallizes in the trigonal R3m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent Nb(1), four equivalent Ni(1), and three equivalent Tl(1) atoms. All K(1)-Nb(1) bond lengths are 3.33 Å. There is one shorter (2.88 Å) and three longer (3.12 Å) K(1)-Ni(1) bond lengths. All K(1)-Tl(1) bond lengths are 2.92 Å. Nb(1) is bonded in a 11-coordinate geometry to three equivalent K(1), four equivalent Ni(1), and four equivalent Tl(1) atoms. There is one shorter (2.88 Å) and three longer (3.12 Å) Nb(1)-Ni(1) bond lengths. There is one shorter (2.88 Å) and three longer (3.12 Å) Nb(1)-Tl(1) bond lengths. Ni(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Nb(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to three equivalent K(1) and four equivalent Nb(1) atoms.