data_ZrSb2Br
_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   ZrSb2Br
_chemical_formula_sum   'Zr1 Sb2 Br1'
_cell_volume   98.93
_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  0.51  0.51  0.51  1.0
  Sb  Sb1  1  0.67  0.67  0.67  1.0
  Sb  Sb2  1  0.84  0.84  0.84  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrSb2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrSb2Br
_chemical_formula_sum   'Zr3 Sb6 Br3'
_cell_volume   296.8
_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  0.49  1.0
  Sb  Sb1  3  0.0  0.0  0.16  1.0
  Sb  Sb2  3  0.0  0.0  0.33  1.0
  Br  Br3  3  0.0  0.0  -0.0  1.0

Zr Sb Sb Br
ZrSb2Br crystallizes in the trigonal R3m space group. Zr(1) is bonded to one Sb(1) and three equivalent Sb(2) atoms to form distorted ZrSb4 trigonal pyramids that share  a cornercorner with one Sb(2)Zr3SbBr trigonal bipyramid, corners with three equivalent Sb(1)ZrSbBr3 trigonal bipyramids, corners with six equivalent Zr(1)Sb4 trigonal pyramids, and edges with three equivalent Br(1)Sb4 trigonal pyramids. The Zr(1)-Sb(1) bond length is 2.09 Å. All Zr(1)-Sb(2) bond lengths are 3.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one Zr(1), one Sb(2), and three equivalent Br(1) atoms to form distorted SbZrSbBr3 trigonal bipyramids that share corners with six equivalent Sb(1)ZrSbBr3 trigonal bipyramids,  a cornercorner with one Br(1)Sb4 trigonal pyramid, corners with three equivalent Zr(1)Sb4 trigonal pyramids, and edges with three equivalent Sb(2)Zr3SbBr trigonal bipyramids. The Sb(1)-Sb(2) bond length is 2.09 Å. All Sb(1)-Br(1) bond lengths are 3.00 Å. In the second Sb site, Sb(2) is bonded to three equivalent Zr(1), one Sb(1), and one Br(1) atom to form distorted SbZr3SbBr trigonal bipyramids that share corners with six equivalent Sb(2)Zr3SbBr trigonal bipyramids,  a cornercorner with one Zr(1)Sb4 trigonal pyramid, corners with three equivalent Br(1)Sb4 trigonal pyramids, and edges with three equivalent Sb(1)ZrSbBr3 trigonal bipyramids. The Sb(2)-Br(1) bond length is 2.09 Å. Br(1) is bonded to one Sb(2) and three equivalent Sb(1) atoms to form distorted BrSb4 trigonal pyramids that share  a cornercorner with one Sb(1)ZrSbBr3 trigonal bipyramid, corners with three equivalent Sb(2)Zr3SbBr trigonal bipyramids, corners with six equivalent Br(1)Sb4 trigonal pyramids, and edges with three equivalent Zr(1)Sb4 trigonal pyramids.