data_ZrTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTeBr2
_chemical_formula_sum   'Zr1 Te1 Br2'
_cell_volume   98.63
_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  Zr3  1  0.67  0.67  0.67  1.0
  Te  Te2  1  0.5  0.5  0.5  1.0
  Br  Br0  1  0.83  0.83  0.83  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_ZrTeBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTeBr2
_chemical_formula_sum   'Zr3 Te3 Br6'
_cell_volume   295.89
_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  0.33  1.0
  Te  Te1  3  0.0  0.0  0.5  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.17  1.0

Zr Te Br Br
ZrTeBr2 crystallizes in the trigonal R3m space group. Zr(1) is bonded to one Te(1), one Br(1), and three equivalent Br(2) atoms to form distorted ZrTeBr4 trigonal bipyramids that share corners with six equivalent Zr(1)TeBr4 trigonal bipyramids,  a cornercorner with one Br(2)Zr3Br trigonal pyramid, and corners with three equivalent Te(1)ZrBr3 trigonal pyramids. The Zr(1)-Te(1) bond length is 2.11 Å. The Zr(1)-Br(1) bond length is 2.11 Å. All Zr(1)-Br(2) bond lengths are 2.99 Å. Te(1) is bonded to one Zr(1) and three equivalent Br(1) atoms to form distorted TeZrBr3 trigonal pyramids that share corners with three equivalent Zr(1)TeBr4 trigonal bipyramids, corners with six equivalent Te(1)ZrBr3 trigonal pyramids, and edges with three equivalent Br(2)Zr3Br trigonal pyramids. All Te(1)-Br(1) bond lengths are 2.99 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Zr(1), three equivalent Te(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 2.11 Å. In the second Br site, Br(2) is bonded to three equivalent Zr(1) and one Br(1) atom to form BrZr3Br trigonal pyramids that share  a cornercorner with one Zr(1)TeBr4 trigonal bipyramid, corners with six equivalent Br(2)Zr3Br trigonal pyramids, and edges with three equivalent Te(1)ZrBr3 trigonal pyramids.