data_ZrTl3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl3B
_chemical_formula_sum   'Zr1 Tl3 B1'
_cell_volume   116.9
_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
  Zr  Zr4  1  0.44  0.44  0.44  1.0
  Tl  Tl0  1  0.0  0.44  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.44  1.0
  Tl  Tl2  1  0.44  0.0  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

data_ZrTl3B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTl3B
_chemical_formula_sum   'Zr3 Tl9 B3'
_cell_volume   350.7
_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
  Zr  Zr0  3  0.0  0.0  0.44  1.0
  Tl  Tl1  9  0.19  0.37  0.81  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Zr Tl Tl Tl B
ZrTl3B is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to twelve equivalent Tl(1) atoms to form distorted ZrTl12 cuboctahedra that share corners with twelve equivalent Zr(1)Tl12 cuboctahedra, faces with six equivalent Zr(1)Tl12 cuboctahedra, and faces with eight equivalent B(1)Tl6 octahedra. There are a spread of Zr(1)-Tl(1) bond distances ranging from 3.08-3.84 Å. Tl(1) is bonded in a 2-coordinate geometry to four equivalent Zr(1) and two equivalent B(1) atoms. There is one shorter (2.17 Å) and one longer (2.71 Å) Tl(1)-B(1) bond length. B(1) is bonded to six equivalent Tl(1) atoms to form BTl6 octahedra that share corners with six equivalent B(1)Tl6 octahedra and faces with eight equivalent Zr(1)Tl12 cuboctahedra. The corner-sharing octahedra are not tilted.