data_Sc2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   32.26
_cell_angle_beta   32.26
_cell_angle_gamma   32.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsBr
_chemical_formula_sum   'Sc2 As1 Br1'
_cell_volume   90.83
_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  0.42  1.0
  Sc  Sc3  1  0.0  0.0  0.77  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.09  1.0

data_Sc2AsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   3.95
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   108.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2AsBr
_chemical_formula_sum   'Sc4 As2 Br2'
_cell_volume   181.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sc0  2  0.0  0.0  0.58  1.0
  Sc  Sc1  2  0.0  0.0  0.23  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.91  1.0

Sc Sc As Br
Sc Sc As Br 0 3 o o o 0 1 o o o 1 2 o o + 2 3 o o o 
Sc2AsBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc2AsBr clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Br(1) atom. The Sc(1)-Br(1) bond length is 2.33 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one As(1) atom. The Sc(2)-As(1) bond length is 1.66 Å. As(1) is bonded in a linear geometry to one Sc(2) and one Br(1) atom. The As(1)-Br(1) bond length is 0.67 Å. Br(1) is bonded in a distorted linear geometry to one Sc(1) and one As(1) atom.