data_CrRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRu2Br
_chemical_formula_sum   'Cr1 Ru2 Br1'
_cell_volume   58.24
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.47  0.72  0.44  1.0
  Ru  Ru3  1  0.47  0.28  0.44  1.0
  Br  Br0  1  0.93  0.0  0.0  1.0

data_CrRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   99.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRu2Br
_chemical_formula_sum   'Cr1 Ru2 Br1'
_cell_volume   58.24
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.44  0.47  0.28  1.0
  Ru  Ru2  1  0.44  0.47  0.72  1.0
  Br  Br3  1  -0.0  0.93  0.0  1.0

Cr Ru Ru Br
CrRu2Br crystallizes in the triclinic P1 space group. Cr(1) is bonded in a single-bond geometry to two equivalent Ru(1), two equivalent Ru(2), and one Br(1) atom. There is one shorter (2.92 Å) and one longer (3.08 Å) Cr(1)-Ru(1) bond length. There is one shorter (2.62 Å) and one longer (2.80 Å) Cr(1)-Ru(2) bond length. The Cr(1)-Br(1) bond length is 0.29 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Br(1) atoms. Both Ru(1)-Ru(1) bond lengths are 2.89 Å. There is one shorter (1.98 Å) and one longer (2.54 Å) Ru(1)-Ru(2) bond length. There is one shorter (2.62 Å) and one longer (2.80 Å) Ru(1)-Br(1) bond length. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Br(1) atoms. Both Ru(2)-Ru(2) bond lengths are 2.89 Å. There is one shorter (2.92 Å) and one longer (3.08 Å) Ru(2)-Br(1) bond length. Br(1) is bonded in a single-bond geometry to one Cr(1), two equivalent Ru(1), and two equivalent Ru(2) atoms.