data_ScBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBrCl2
_chemical_formula_sum   'Sc1 Br1 Cl2'
_cell_volume   82.48
_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
  Sc  Sc3  1  0.45  0.45  0.45  1.0
  Br  Br0  1  0.18  0.18  0.18  1.0
  Cl  Cl1  1  0.73  0.73  0.73  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ScBrCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScBrCl2
_chemical_formula_sum   'Sc3 Br3 Cl6'
_cell_volume   247.44
_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
  Sc  Sc0  3  0.0  0.0  0.55  1.0
  Br  Br1  3  0.0  0.0  0.82  1.0
  Cl  Cl2  3  0.0  0.0  -0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.27  1.0

Sc Br Cl Cl
Sc Br Cl Cl 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
ScBrCl2 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Br(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. There are three shorter (2.91 Å) and one longer (3.26 Å) Sc(1)-Br(1) bond length. All Sc(1)-Cl(2) bond lengths are 3.17 Å. There are three shorter (2.91 Å) and one longer (3.26 Å) Sc(1)-Cl(1) bond length. Br(1) is bonded in a 5-coordinate geometry to four equivalent Sc(1) and one Cl(2) atom. The Br(1)-Cl(2) bond length is 2.18 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Sc(1) atoms to form corner-sharing ClSc4 tetrahedra. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Sc(1) and one Br(1) atom.