data_CrSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   4.74
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSBr
_chemical_formula_sum   'Cr2 S2 Br2'
_cell_volume   147.71
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.78  0.0  0.73  1.0
  Cr  Cr1  1  0.0  0.37  0.03  1.0
  S  S2  1  0.78  0.37  0.19  1.0
  S  S3  1  0.0  0.0  0.57  1.0
  Br  Br4  1  0.0  0.0  0.93  1.0
  Br  Br5  1  0.78  0.37  0.83  1.0

data_CrSBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.55
_cell_length_b   4.74
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrSBr
_chemical_formula_sum   'Cr2 S2 Br2'
_cell_volume   147.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cr  Cr0  2  0.39  0.81  0.35  1.0
  S  S1  2  0.39  0.19  0.81  1.0
  Br  Br2  2  0.39  0.19  0.45  1.0

Cr Cr S S Br Br
CrSBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CrSBr cluster. Cr(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent Br(1) atoms. The Cr(1)-S(1) bond length is 1.64 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Cr(1)-Br(1) bond length. S(1) is bonded in a single-bond geometry to one Cr(1) atom. Br(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cr(1) atoms.