data_ReRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRu2Se
_chemical_formula_sum   'Re1 Ru2 Se1'
_cell_volume   59.21
_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
  Re  Re0  1  0.46  0.46  0.19  1.0
  Ru  Ru1  1  0.0  0.0  0.79  1.0
  Ru  Ru2  1  0.46  0.46  0.92  1.0
  Se  Se3  1  0.0  0.0  0.37  1.0

data_ReRu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReRu2Se
_chemical_formula_sum   'Re2 Ru4 Se2'
_cell_volume   118.43
_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
  Re  Re0  2  0.46  0.0  0.19  1.0
  Ru  Ru1  2  0.0  0.0  0.79  1.0
  Ru  Ru2  2  0.46  0.0  0.92  1.0
  Se  Se3  2  0.0  0.0  0.37  1.0

Re Ru Ru Se
ReRu2Se crystallizes in the monoclinic Cm space group. Re(1) is bonded in a 5-coordinate geometry to one Ru(2) and four equivalent Se(1) atoms. The Re(1)-Ru(2) bond length is 1.83 Å. There are a spread of Re(1)-Se(1) bond distances ranging from 2.28-2.54 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to four equivalent Ru(2) and one Se(1) atom. There are a spread of Ru(1)-Ru(2) bond distances ranging from 2.13-2.41 Å. The Ru(1)-Se(1) bond length is 2.92 Å. In the second Ru site, Ru(2) is bonded in a distorted single-bond geometry to one Re(1) and four equivalent Ru(1) atoms. Se(1) is bonded in a 5-coordinate geometry to four equivalent Re(1) and one Ru(1) atom.