data_BaTlTcNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlTcNi
_chemical_formula_sum   'Ba1 Tl1 Tc1 Ni1'
_cell_volume   97.45
_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
  Ba  Ba0  1  0.65  0.65  0.65  1.0
  Tl  Tl3  1  0.83  0.83  0.83  1.0
  Tc  Tc2  1  0.48  0.48  0.48  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_BaTlTcNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTlTcNi
_chemical_formula_sum   'Ba3 Tl3 Tc3 Ni3'
_cell_volume   292.34
_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
  Ba  Ba0  3  0.0  0.0  0.35  1.0
  Tl  Tl1  3  0.0  0.0  0.17  1.0
  Tc  Tc2  3  0.0  0.0  0.52  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Ba Tl Tc Ni
BaTcNiTl crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Tc(1), three equivalent Ni(1), and one Tl(1) atom to form distorted BaTlTcNi3 trigonal bipyramids that share corners with six equivalent Ba(1)TlTcNi3 trigonal bipyramids and  a cornercorner with one Ni(1)Ba3Tl trigonal pyramid. The Ba(1)-Tc(1) bond length is 2.20 Å. All Ba(1)-Ni(1) bond lengths are 2.99 Å. The Ba(1)-Tl(1) bond length is 2.20 Å. Tc(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Tl(1) atoms. All Tc(1)-Tl(1) bond lengths are 2.99 Å. Ni(1) is bonded to three equivalent Ba(1) and one Tl(1) atom to form NiBa3Tl trigonal pyramids that share  a cornercorner with one Ba(1)TlTcNi3 trigonal bipyramid and corners with six equivalent Ni(1)Ba3Tl trigonal pyramids. The Ni(1)-Tl(1) bond length is 2.20 Å. Tl(1) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Tc(1), and one Ni(1) atom.