data_Tl2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21
_cell_length_b   10.21
_cell_length_c   10.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2In
_chemical_formula_sum   'Tl16 In8'
_cell_volume   752.57
_cell_formula_units_Z   8
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  Tl8  1  0.8  0.8  0.8  1.0
  Tl  Tl9  1  0.41  0.41  0.8  1.0
  Tl  Tl10  1  0.41  0.8  0.41  1.0
  Tl  Tl11  1  0.8  0.41  0.41  1.0
  Tl  Tl12  1  0.22  0.22  0.44  1.0
  Tl  Tl13  1  0.22  0.44  0.22  1.0
  Tl  Tl14  1  0.0  0.22  0.22  1.0
  Tl  Tl15  1  0.44  0.22  0.22  1.0
  Tl  Tl16  1  0.22  0.0  0.22  1.0
  Tl  Tl17  1  0.22  0.22  0.0  1.0
  Tl  Tl18  1  0.83  0.83  0.61  1.0
  Tl  Tl19  1  0.83  0.61  0.83  1.0
  Tl  Tl20  1  0.05  0.83  0.83  1.0
  Tl  Tl21  1  0.61  0.83  0.83  1.0
  Tl  Tl22  1  0.83  0.05  0.83  1.0
  Tl  Tl23  1  0.83  0.83  0.05  1.0
  In  In0  1  0.16  0.5  0.5  1.0
  In  In1  1  0.5  0.16  0.5  1.0
  In  In2  1  0.5  0.5  0.16  1.0
  In  In3  1  0.16  0.16  0.16  1.0
  In  In4  1  0.89  0.55  0.55  1.0
  In  In5  1  0.55  0.89  0.55  1.0
  In  In6  1  0.55  0.55  0.89  1.0
  In  In7  1  0.89  0.89  0.89  1.0

data_Tl2In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.21
_cell_length_b   10.21
_cell_length_c   25.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2In
_chemical_formula_sum   'Tl48 In24'
_cell_volume   2257.71
_cell_formula_units_Z   24
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  9  0.07  0.15  0.1  1.0
  Tl  Tl1  9  0.07  0.15  0.71  1.0
  Tl  Tl2  9  0.07  0.54  0.12  1.0
  Tl  Tl3  9  0.15  0.07  0.85  1.0
  Tl  Tl4  9  0.15  0.07  0.24  1.0
  Tl  Tl5  3  0.0  0.0  0.2  1.0
  In  In6  9  0.1  0.55  0.0  1.0
  In  In7  9  0.22  0.78  0.28  1.0
  In  In8  3  0.0  0.0  0.11  1.0
  In  In9  3  0.0  0.0  0.84  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl In In In In In In In In