data_HfRu4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu4Se
_chemical_formula_sum   'Hf1 Ru4 Se1'
_cell_volume   98.29
_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
  Hf  Hf0  1  0.83  0.83  0.83  1.0
  Ru  Ru1  1  0.75  0.75  0.58  1.0
  Ru  Ru2  1  0.75  0.58  0.75  1.0
  Ru  Ru3  1  0.58  0.75  0.75  1.0
  Ru  Ru4  1  0.58  0.58  0.58  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_HfRu4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfRu4Se
_chemical_formula_sum   'Hf3 Ru12 Se3'
_cell_volume   294.87
_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
  Hf  Hf0  3  0.0  0.0  0.17  1.0
  Ru  Ru1  9  0.11  0.06  0.31  1.0
  Ru  Ru2  3  0.0  0.0  0.42  1.0
  Se  Se3  3  0.0  0.0  1.0  1.0

Hf Ru Ru Ru Ru Se
HfRu4Se crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to three equivalent Ru(1), three equivalent Ru(2), and one Se(1) atom. All Hf(1)-Ru(1) bond lengths are 1.85 Å. All Hf(1)-Ru(2) bond lengths are 3.16 Å. The Hf(1)-Se(1) bond length is 2.14 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Hf(1), one Ru(2), two equivalent Ru(1), and one Se(1) atom. The Ru(1)-Ru(2) bond length is 1.51 Å. Both Ru(1)-Ru(1) bond lengths are 0.87 Å. The Ru(1)-Se(1) bond length is 2.51 Å. In the second Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Ru(1) atoms. Se(1) is bonded in a distorted trigonal pyramidal geometry to one Hf(1) and three equivalent Ru(1) atoms.