data_ScTlInIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlInIr
_chemical_formula_sum   'Sc1 Tl1 In1 Ir1'
_cell_volume   81.39
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.44  0.44  0.44  1.0
  In  In0  1  0.72  0.72  0.72  1.0
  Ir  Ir1  1  0.16  0.16  0.16  1.0

data_ScTlInIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTlInIr
_chemical_formula_sum   'Sc3 Tl3 In3 Ir3'
_cell_volume   244.16
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.56  1.0
  In  In2  3  0.0  0.0  0.28  1.0
  Ir  Ir3  3  0.0  0.0  0.84  1.0

Sc Tl In Ir
Sc Tl In Ir 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 0 2 - - - 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
ScIrTlIn crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to one Ir(1), three equivalent Tl(1), and four equivalent In(1) atoms. The Sc(1)-Ir(1) bond length is 1.90 Å. All Sc(1)-Tl(1) bond lengths are 3.08 Å. There are three shorter (2.88 Å) and one longer (3.34 Å) Sc(1)-In(1) bond length. Ir(1) is bonded in a single-bond geometry to one Sc(1), four equivalent Tl(1), and three equivalent In(1) atoms. There are three shorter (2.88 Å) and one longer (3.34 Å) Ir(1)-Tl(1) bond length. All Ir(1)-In(1) bond lengths are 3.08 Å. Tl(1) is bonded in a 11-coordinate geometry to three equivalent Sc(1), four equivalent Ir(1), and four equivalent In(1) atoms. There are three shorter (2.88 Å) and one longer (3.34 Å) Tl(1)-In(1) bond length. In(1) is bonded in a 11-coordinate geometry to four equivalent Sc(1), three equivalent Ir(1), and four equivalent Tl(1) atoms.