data_Be4TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4TlIn
_chemical_formula_sum   'Be4 Tl1 In1'
_cell_volume   86.1
_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
  Be  Be0  1  0.61  0.61  0.4  1.0
  Be  Be1  1  0.61  0.4  0.61  1.0
  Be  Be2  1  0.4  0.61  0.61  1.0
  Be  Be3  1  0.4  0.4  0.4  1.0
  Tl  Tl5  1  0.75  0.75  0.75  1.0
  In  In4  1  0.0  0.0  0.0  1.0

data_Be4TlIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be4TlIn
_chemical_formula_sum   'Be12 Tl3 In3'
_cell_volume   258.29
_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
  Be  Be0  9  0.14  0.07  0.46  1.0
  Be  Be1  3  0.0  0.0  0.6  1.0
  Tl  Tl2  3  0.0  0.0  0.25  1.0
  In  In3  3  0.0  0.0  1.0  1.0

Be Be Be Be Tl In
Be Be Be Be Tl In 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 4 o o - 0 5 + + o 1 2 o o o 1 3 o o o 1 4 o o o 1 4 o - o 1 5 + o + 2 3 o o o 2 4 o o o 2 4 - o o 2 5 o + + 3 4 o o - 3 4 o - o 3 4 - o o 3 5 + o o 3 5 o + o 3 5 o o + 4 5 + o + 4 5 o + + 4 5 + + o 4 5 + + + 
Be4TlIn crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to one Be(2), two equivalent Be(1), two equivalent Tl(1), and one In(1) atom. The Be(1)-Be(2) bond length is 1.85 Å. Both Be(1)-Be(1) bond lengths are 1.07 Å. There is one shorter (2.64 Å) and one longer (2.69 Å) Be(1)-Tl(1) bond length. The Be(1)-In(1) bond length is 2.72 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Be(1), three equivalent Tl(1), and three equivalent In(1) atoms. All Be(2)-Tl(1) bond lengths are 2.87 Å. All Be(2)-In(1) bond lengths are 2.96 Å. Tl(1) is bonded in a 13-coordinate geometry to three equivalent Be(2), six equivalent Be(1), and four equivalent In(1) atoms. There is one shorter (3.01 Å) and three longer (3.04 Å) Tl(1)-In(1) bond lengths. In(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), three equivalent Be(2), and four equivalent Tl(1) atoms.