data_ScCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   128.22
_cell_angle_beta   128.22
_cell_angle_gamma   76.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Br
_chemical_formula_sum   'Sc1 Cr2 Br1'
_cell_volume   62.67
_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  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.7  1.0
  Cr  Cr2  1  0.0  0.06  0.85  1.0
  Br  Br0  1  0.06  0.0  0.85  1.0

data_ScCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   4.71
_cell_angle_alpha   115.89
_cell_angle_beta   115.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Br
_chemical_formula_sum   'Sc1 Cr2 Br1'
_cell_volume   62.67
_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  Sc0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.2  0.06  0.2  1.0
  Cr  Cr2  1  0.3  0.0  0.3  1.0
  Br  Br3  1  0.15  0.0  0.2  1.0

Sc Cr Cr Br
ScCr2Br is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScCr2Br cluster. Sc(1) is bonded in a 2-coordinate geometry to one Cr(2) and one Br(1) atom. The Sc(1)-Cr(2) bond length is 0.89 Å. The Sc(1)-Br(1) bond length is 0.89 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Cr(1)-Br(1) bond length is 0.57 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Sc(1) and one Br(1) atom. The Cr(2)-Br(1) bond length is 0.33 Å. Br(1) is bonded in a single-bond geometry to one Sc(1), one Cr(1), and one Cr(2) atom.