data_LaTl2Ni
_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   LaTl2Ni
_chemical_formula_sum   'La1 Tl2 Ni1'
_cell_volume   97.8
_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
  La  La0  1  0.83  0.83  0.83  1.0
  Tl  Tl2  1  0.49  0.49  0.49  1.0
  Tl  Tl3  1  0.66  0.66  0.66  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_LaTl2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTl2Ni
_chemical_formula_sum   'La3 Tl6 Ni3'
_cell_volume   293.41
_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
  La  La0  3  0.0  0.0  0.17  1.0
  Tl  Tl1  3  0.0  0.0  0.34  1.0
  Tl  Tl2  3  0.0  0.0  0.51  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

La Tl Tl Ni
LaNiTl2 crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted linear geometry to one Ni(1), one Tl(2), and three equivalent Tl(1) atoms. The La(1)-Ni(1) bond length is 2.17 Å. The La(1)-Tl(2) bond length is 2.17 Å. All La(1)-Tl(1) bond lengths are 2.99 Å. Ni(1) is bonded in a distorted single-bond geometry to one La(1) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to three equivalent La(1) and one Tl(2) atom to form corner-sharing TlLa3Tl trigonal pyramids. The Tl(1)-Tl(2) bond length is 2.17 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one La(1) and one Tl(1) atom.