data_CrSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSb2Br
_chemical_formula_sum   'Cr1 Sb2 Br1'
_cell_volume   99.4
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.84  0.84  0.84  1.0
  Sb  Sb3  1  0.68  0.68  0.68  1.0
  Br  Br0  1  0.51  0.51  0.51  1.0

data_CrSb2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrSb2Br
_chemical_formula_sum   'Cr3 Sb6 Br3'
_cell_volume   298.19
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.16  1.0
  Sb  Sb2  3  0.0  0.0  0.32  1.0
  Br  Br3  3  0.0  0.0  0.49  1.0

Cr Sb Sb Br
Cr Sb Sb Br 0 1 - - - 1 2 o o o 2 3 o o o 
CrSb2Br crystallizes in the trigonal R3m space group. Cr(1) is bonded to one Sb(1) and three equivalent Sb(2) atoms to form distorted CrSb4 trigonal pyramids that share corners with three equivalent Sb(1)CrSbBr3 trigonal bipyramids, corners with six equivalent Cr(1)Sb4 trigonal pyramids, and edges with three equivalent Br(1)Sb4 trigonal pyramids. The Cr(1)-Sb(1) bond length is 2.06 Å. All Cr(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 Cr(1), one Sb(2), and three equivalent Br(1) atoms to form SbCrSbBr3 trigonal bipyramids that share corners with six equivalent Sb(1)CrSbBr3 trigonal bipyramids,  a cornercorner with one Br(1)Sb4 trigonal pyramid, and corners with three equivalent Cr(1)Sb4 trigonal pyramids. The Sb(1)-Sb(2) bond length is 2.06 Å. All Sb(1)-Br(1) bond lengths are 3.00 Å. In the second Sb site, Sb(2) is bonded in a distorted single-bond geometry to three equivalent Cr(1), one Sb(1), and one Br(1) atom. The Sb(2)-Br(1) bond length is 2.06 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)CrSbBr3 trigonal bipyramid, corners with six equivalent Br(1)Sb4 trigonal pyramids, and edges with three equivalent Cr(1)Sb4 trigonal pyramids.