data_ScBeTlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeTlIr
_chemical_formula_sum   'Sc1 Be1 Tl1 Ir1'
_cell_volume   66.24
_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  0.61  0.61  0.61  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.21  0.21  0.21  1.0
  Ir  Ir1  1  0.82  0.82  0.82  1.0

data_ScBeTlIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScBeTlIr
_chemical_formula_sum   'Sc3 Be3 Tl3 Ir3'
_cell_volume   198.71
_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  0.39  1.0
  Be  Be1  3  0.0  0.0  -0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.79  1.0
  Ir  Ir3  3  0.0  0.0  0.18  1.0

Sc Be Tl Ir
BeScIrTl crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted single-bond geometry to one Ir(1) and one Tl(1) atom. The Be(1)-Ir(1) bond length is 2.04 Å. The Be(1)-Tl(1) bond length is 2.35 Å. Sc(1) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Tl(1) atoms. The Sc(1)-Ir(1) bond length is 2.35 Å. All Sc(1)-Tl(1) bond lengths are 2.71 Å. Ir(1) is bonded in a 2-coordinate geometry to one Be(1), one Sc(1), and three equivalent Tl(1) atoms. All Ir(1)-Tl(1) bond lengths are 2.71 Å. Tl(1) is bonded in a 7-coordinate geometry to one Be(1), three equivalent Sc(1), and three equivalent Ir(1) atoms.