data_Zn2SbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SbBr
_chemical_formula_sum   'Zn2 Sb1 Br1'
_cell_volume   89.95
_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
  Zn  Zn2  1  0.33  0.33  0.33  1.0
  Zn  Zn3  1  0.78  0.78  0.78  1.0
  Sb  Sb1  1  0.56  0.56  0.56  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zn2SbBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn2SbBr
_chemical_formula_sum   'Zn6 Sb3 Br3'
_cell_volume   269.86
_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
  Zn  Zn0  3  0.0  0.0  0.22  1.0
  Zn  Zn1  3  0.0  0.0  0.67  1.0
  Sb  Sb2  3  0.0  0.0  0.44  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Zn Zn Sb Br
Zn Zn Sb Br 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 + o + 1 3 o + + 1 3 + + o 1 3 + + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 2 3 o + + 2 3 + o + 2 3 + + o 
Zn2SbBr is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Sb(1) and three equivalent Br(1) atoms to form distorted ZnSb4Br3 trigonal pyramids that share corners with six equivalent Zn(1)Sb4Br3 trigonal pyramids, corners with six equivalent Br(1)Zn4Sb3 trigonal pyramids, edges with three equivalent Br(1)Zn4Sb3 trigonal pyramids, and edges with six equivalent Zn(1)Sb4Br3 trigonal pyramids. There is one shorter (2.73 Å) and three longer (3.21 Å) Zn(1)-Sb(1) bond lengths. All Zn(1)-Br(1) bond lengths are 2.90 Å. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to four equivalent Sb(1) and one Br(1) atom. There is one shorter (2.73 Å) and three longer (3.21 Å) Zn(2)-Sb(1) bond lengths. The Zn(2)-Br(1) bond length is 2.73 Å. Sb(1) is bonded in a 11-coordinate geometry to four equivalent Zn(1), four equivalent Zn(2), and three equivalent Br(1) atoms. All Sb(1)-Br(1) bond lengths are 3.21 Å. Br(1) is bonded to one Zn(2), three equivalent Zn(1), and three equivalent Sb(1) atoms to form distorted BrZn4Sb3 trigonal pyramids that share corners with six equivalent Zn(1)Sb4Br3 trigonal pyramids, edges with three equivalent Zn(1)Sb4Br3 trigonal pyramids, and edges with six equivalent Br(1)Zn4Sb3 trigonal pyramids.