data_Sc2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuBr
_chemical_formula_sum   'Sc2 Cu1 Br1'
_cell_volume   92.43
_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  0.69  0.69  0.98  1.0
  Sc  Sc3  1  0.0  0.0  0.09  1.0
  Cu  Cu1  1  0.0  0.0  0.52  1.0
  Br  Br0  1  0.69  0.69  0.69  1.0

data_Sc2CuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2CuBr
_chemical_formula_sum   'Sc4 Cu2 Br2'
_cell_volume   184.85
_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  0.09  1.0
  Sc  Sc1  2  0.19  0.5  0.98  1.0
  Cu  Cu2  2  0.0  0.0  0.52  1.0
  Br  Br3  2  0.19  0.5  0.69  1.0

Sc Sc Cu Br
Sc Sc Cu Br 0 1 + + + 0 3 o o o 2 3 - - o 
Sc2CuBr crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to three equivalent Sc(2) and one Br(1) atom. There is one shorter (1.74 Å) and two longer (2.71 Å) Sc(1)-Sc(2) bond lengths. The Sc(1)-Br(1) bond length is 2.35 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one Cu(1) atom. The Sc(2)-Cu(1) bond length is 3.48 Å. Cu(1) is bonded in a distorted single-bond geometry to one Sc(2) and three equivalent Br(1) atoms. There is one shorter (2.02 Å) and two longer (2.90 Å) Cu(1)-Br(1) bond lengths. Br(1) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Cu(1) atoms.