data_TmTlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTlIn2
_chemical_formula_sum   'Tm1 Tl1 In2'
_cell_volume   101.76
_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
  Tm  Tm3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.71  0.71  0.71  1.0
  In  In0  1  0.85  0.85  0.85  1.0
  In  In1  1  0.56  0.56  0.56  1.0

data_TmTlIn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmTlIn2
_chemical_formula_sum   'Tm3 Tl3 In6'
_cell_volume   305.29
_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
  Tm  Tm0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.29  1.0
  In  In2  3  0.0  0.0  0.15  1.0
  In  In3  3  0.0  0.0  0.44  1.0

Tm Tl In In
Tm Tl In In 0 2 - - - 1 3 o o o 1 2 o o o 
TmTlIn2 crystallizes in the trigonal R3m space group. Tm(1) is bonded in a distorted single-bond geometry to three equivalent Tl(1) and one In(1) atom. All Tm(1)-Tl(1) bond lengths are 3.07 Å. The Tm(1)-In(1) bond length is 1.89 Å. Tl(1) is bonded in a distorted linear geometry to three equivalent Tm(1), one In(1), and one In(2) atom. The Tl(1)-In(1) bond length is 1.89 Å. The Tl(1)-In(2) bond length is 1.89 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a linear geometry to one Tm(1) and one Tl(1) atom. In the second In site, In(2) is bonded in a single-bond geometry to one Tl(1) atom.