data_Sc2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsBr
_chemical_formula_sum   'Sc2 As1 Br1'
_cell_volume   87.02
_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  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.28  0.28  0.28  1.0
  As  As0  1  0.52  0.52  0.52  1.0
  Br  Br1  1  0.76  0.76  0.76  1.0

data_Sc2AsBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2AsBr
_chemical_formula_sum   'Sc6 As3 Br3'
_cell_volume   261.05
_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  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.72  1.0
  As  As2  3  0.0  0.0  0.48  1.0
  Br  Br3  3  0.0  0.0  0.24  1.0

Sc Sc As Br
Sc2AsBr crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent As(1) and four equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing ScAs3Br4 tetrahedra. All Sc(1)-As(1) bond lengths are 3.40 Å. There is one shorter (2.94 Å) and three longer (3.08 Å) Sc(1)-Br(1) bond lengths. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to four equivalent As(1) and three equivalent Br(1) atoms. There is one shorter (2.94 Å) and three longer (3.08 Å) Sc(2)-As(1) bond lengths. All Sc(2)-Br(1) bond lengths are 3.40 Å. As(1) is bonded in a 11-coordinate geometry to three equivalent Sc(1), four equivalent Sc(2), and four equivalent Br(1) atoms. There is one shorter (2.94 Å) and three longer (3.08 Å) As(1)-Br(1) bond lengths. Br(1) is bonded in a 11-coordinate geometry to three equivalent Sc(2), four equivalent Sc(1), and four equivalent As(1) atoms.