data_Re4RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re4RuSe
_chemical_formula_sum   'Re4 Ru1 Se1'
_cell_volume   98.95
_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  0.75  0.59  0.75  1.0
  Re  Re1  1  0.59  0.75  0.75  1.0
  Re  Re2  1  0.59  0.59  0.59  1.0
  Re  Re3  1  0.75  0.75  0.59  1.0
  Ru  Ru4  1  0.84  0.84  0.84  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_Re4RuSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Re4RuSe
_chemical_formula_sum   'Re12 Ru3 Se3'
_cell_volume   296.85
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.11  0.06  0.3  1.0
  Re  Re1  3  0.0  0.0  0.41  1.0
  Ru  Ru2  3  0.0  0.0  0.16  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Re Re Re Re Ru Se
Re4RuSe crystallizes in the trigonal R3m space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 5-coordinate geometry to one Re(2), two equivalent Re(1), one Ru(1), and one Se(1) atom. The Re(1)-Re(2) bond length is 1.49 Å. Both Re(1)-Re(1) bond lengths are 0.86 Å. The Re(1)-Ru(1) bond length is 1.81 Å. The Re(1)-Se(1) bond length is 2.53 Å. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to three equivalent Re(1) and three equivalent Ru(1) atoms. All Re(2)-Ru(1) bond lengths are 3.19 Å. Ru(1) is bonded in a 7-coordinate geometry to three equivalent Re(1), three equivalent Re(2), and one Se(1) atom. The Ru(1)-Se(1) bond length is 2.09 Å. Se(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Re(1) and one Ru(1) atom.