data_NbRu4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRu4Se
_chemical_formula_sum   'Nb1 Ru4 Se1'
_cell_volume   96.08
_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
  Nb  Nb0  1  0.82  0.82  0.82  1.0
  Ru  Ru1  1  0.73  0.73  0.54  1.0
  Ru  Ru2  1  0.73  0.54  0.73  1.0
  Ru  Ru3  1  0.54  0.73  0.73  1.0
  Ru  Ru4  1  0.54  0.54  0.54  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_NbRu4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbRu4Se
_chemical_formula_sum   'Nb3 Ru12 Se3'
_cell_volume   288.25
_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
  Nb  Nb0  3  0.0  0.0  0.18  1.0
  Ru  Ru1  9  0.12  0.06  0.33  1.0
  Ru  Ru2  3  0.0  0.0  0.46  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Nb Ru Ru Ru Ru Se
NbRu4Se crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 7-coordinate geometry to three equivalent Ru(1), three equivalent Ru(2), and one Se(1) atom. All Nb(1)-Ru(1) bond lengths are 1.99 Å. All Nb(1)-Ru(2) bond lengths are 3.06 Å. The Nb(1)-Se(1) bond length is 2.30 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Nb(1), one Ru(2), two equivalent Ru(1), and one Se(1) atom. The Ru(1)-Ru(2) bond length is 1.65 Å. Both Ru(1)-Ru(1) bond lengths are 0.95 Å. The Ru(1)-Se(1) bond length is 2.42 Å. In the second Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Ru(1) atoms. Se(1) is bonded in a trigonal pyramidal geometry to one Nb(1) and three equivalent Ru(1) atoms.