data_TlNiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiSn2
_chemical_formula_sum   'Tl1 Ni1 Sn2'
_cell_volume   92.65
_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
  Tl  Tl3  1  0.39  0.39  0.39  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.59  0.59  0.59  1.0
  Sn  Sn2  1  0.8  0.8  0.8  1.0

data_TlNiSn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNiSn2
_chemical_formula_sum   'Tl3 Ni3 Sn6'
_cell_volume   277.94
_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
  Tl  Tl0  3  0.0  0.0  0.61  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.2  1.0
  Sn  Sn3  3  0.0  0.0  0.41  1.0

Tl Ni Sn Sn
NiTlSn2 crystallizes in the trigonal R3m space group. Ni(1) is bonded in a 7-coordinate geometry to three equivalent Tl(1), one Sn(2), and three equivalent Sn(1) atoms. All Ni(1)-Tl(1) bond lengths are 3.01 Å. The Ni(1)-Sn(2) bond length is 2.54 Å. All Ni(1)-Sn(1) bond lengths are 3.08 Å. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Ni(1), three equivalent Sn(2), and four equivalent Sn(1) atoms. All Tl(1)-Sn(2) bond lengths are 3.08 Å. There is one shorter (2.54 Å) and three longer (3.34 Å) Tl(1)-Sn(1) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 1-coordinate geometry to three equivalent Ni(1), four equivalent Tl(1), and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 2.54 Å. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one Ni(1), three equivalent Tl(1), and one Sn(1) atom.