data_ReRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.8
_cell_angle_alpha   108.38
_cell_angle_beta   108.38
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuSe2
_chemical_formula_sum   'Re1 Ru1 Se2'
_cell_volume   67.23
_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  0.6  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.15  0.14  0.51  1.0
  Se  Se3  1  0.15  0.86  0.51  1.0

data_ReRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.18
_cell_length_c   5.01
_cell_angle_alpha   111.03
_cell_angle_beta   108.38
_cell_angle_gamma   98.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuSe2
_chemical_formula_sum   'Re1 Ru1 Se2'
_cell_volume   67.23
_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  0.0  0.0  0.6  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.37  0.86  0.0  1.0
  Se  Se3  1  0.65  0.14  0.29  1.0

Re Ru Se Se
Re Ru Se Se 0 3 o - - 0 1 + o o 0 2 + o o 1 2 o o o 2 3 o - o 
ReRuSe2 crystallizes in the triclinic P1 space group. Re(1) is bonded in a 2-coordinate geometry to one Ru(1), one Se(2), and two equivalent Se(1) atoms. The Re(1)-Ru(1) bond length is 2.01 Å. The Re(1)-Se(2) bond length is 2.04 Å. There is one shorter (2.39 Å) and one longer (3.22 Å) Re(1)-Se(1) bond length. Ru(1) is bonded in a 1-coordinate geometry to one Re(1), one Se(2), and two equivalent Se(1) atoms. The Ru(1)-Se(2) bond length is 2.24 Å. There is one shorter (1.59 Å) and one longer (2.40 Å) Ru(1)-Se(1) bond length. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Re(1), two equivalent Ru(1), and one Se(2) atom. The Se(1)-Se(2) bond length is 1.44 Å. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Re(1), one Ru(1), and one Se(1) atom.