data_ZrBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBrCl
_chemical_formula_sum   'Zr1 Br1 Cl1'
_cell_volume   78.53
_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  0.4  0.4  0.4  1.0
  Br  Br0  1  0.7  0.7  0.7  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_ZrBrCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBrCl
_chemical_formula_sum   'Zr3 Br3 Cl3'
_cell_volume   235.6
_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  0.6  1.0
  Br  Br1  3  0.0  0.0  0.3  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Zr Br Cl
ZrBrCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent Br(1) and three equivalent Cl(1) atoms to form distorted ZrBr4Cl3 hexagonal pyramids that share corners with three equivalent Br(1)Zr4Cl3 hexagonal pyramids, corners with six equivalent Zr(1)Br4Cl3 hexagonal pyramids, edges with three equivalent Br(1)Zr4Cl3 hexagonal pyramids, and edges with six equivalent Zr(1)Br4Cl3 hexagonal pyramids. There are three shorter (2.80 Å) and one longer (3.54 Å) Zr(1)-Br(1) bond length. All Zr(1)-Cl(1) bond lengths are 2.88 Å. Br(1) is bonded to four equivalent Zr(1) and three equivalent Cl(1) atoms to form distorted BrZr4Cl3 hexagonal pyramids that share corners with three equivalent Zr(1)Br4Cl3 hexagonal pyramids, corners with six equivalent Br(1)Zr4Cl3 hexagonal pyramids, edges with three equivalent Zr(1)Br4Cl3 hexagonal pyramids, and edges with six equivalent Br(1)Zr4Cl3 hexagonal pyramids. All Br(1)-Cl(1) bond lengths are 2.80 Å. Cl(1) is bonded in a distorted hexagonal planar geometry to three equivalent Zr(1) and three equivalent Br(1) atoms.