data_AlSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSbBr2
_chemical_formula_sum   'Al1 Sb1 Br2'
_cell_volume   100.14
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.84  0.84  0.84  1.0
  Br  Br1  1  0.69  0.69  0.69  1.0
  Br  Br2  1  0.53  0.53  0.53  1.0

data_AlSbBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlSbBr2
_chemical_formula_sum   'Al3 Sb3 Br6'
_cell_volume   300.43
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.16  1.0
  Br  Br2  3  0.0  0.0  0.31  1.0
  Br  Br3  3  0.0  0.0  0.47  1.0

Al Sb Br Br
Al Sb Br Br 0 1 - - - 1 2 o o o 2 3 o o o 
AlSbBr2 crystallizes in the trigonal R3m space group. Al(1) is bonded to one Sb(1) and three equivalent Br(1) atoms to form distorted AlSbBr3 trigonal pyramids that share corners with three equivalent Sb(1)AlBr4 trigonal bipyramids, corners with six equivalent Al(1)SbBr3 trigonal pyramids, and edges with three equivalent Br(2)Sb3Br trigonal pyramids. The Al(1)-Sb(1) bond length is 2.01 Å. All Al(1)-Br(1) bond lengths are 3.02 Å. Sb(1) is bonded to one Al(1), one Br(1), and three equivalent Br(2) atoms to form distorted SbAlBr4 trigonal bipyramids that share corners with six equivalent Sb(1)AlBr4 trigonal bipyramids,  a cornercorner with one Br(2)Sb3Br trigonal pyramid, and corners with three equivalent Al(1)SbBr3 trigonal pyramids. The Sb(1)-Br(1) bond length is 2.01 Å. All Sb(1)-Br(2) bond lengths are 3.02 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Al(1), one Sb(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 2.01 Å. In the second Br site, Br(2) is bonded to three equivalent Sb(1) and one Br(1) atom to form BrSb3Br trigonal pyramids that share  a cornercorner with one Sb(1)AlBr4 trigonal bipyramid, corners with six equivalent Br(2)Sb3Br trigonal pyramids, and edges with three equivalent Al(1)SbBr3 trigonal pyramids.