data_ZrTlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlBr
_chemical_formula_sum   'Zr1 Tl1 Br1'
_cell_volume   83.51
_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  Zr2  1  0.73  0.73  0.73  1.0
  Tl  Tl1  1  0.47  0.47  0.47  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrTlBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTlBr
_chemical_formula_sum   'Zr3 Tl3 Br3'
_cell_volume   250.52
_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  0.27  1.0
  Tl  Tl1  3  0.0  0.0  0.53  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Zr Tl Br
Zr Tl Br 0 1 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 2 o o + 1 2 o + o 1 2 + o o 
ZrTlBr is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tl(1) and four equivalent Br(1) atoms. There are three shorter (2.95 Å) and one longer (3.19 Å) Zr(1)-Tl(1) bond length. There are three shorter (2.95 Å) and one longer (3.19 Å) Zr(1)-Br(1) bond length. Tl(1) is bonded in a 7-coordinate geometry to four equivalent Zr(1) and three equivalent Br(1) atoms. All Tl(1)-Br(1) bond lengths are 3.27 Å. Br(1) is bonded in a 7-coordinate geometry to four equivalent Zr(1) and three equivalent Tl(1) atoms.