data_YHfRuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfRuSe
_chemical_formula_sum   'Y1 Hf1 Ru1 Se1'
_cell_volume   77.44
_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
  Y  Y1  1  0.07  0.07  0.07  1.0
  Hf  Hf2  1  0.38  0.38  0.38  1.0
  Ru  Ru3  1  0.69  0.69  0.69  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_YHfRuSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YHfRuSe
_chemical_formula_sum   'Y3 Hf3 Ru3 Se3'
_cell_volume   232.32
_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
  Y  Y0  3  0.0  0.0  0.93  1.0
  Hf  Hf1  3  0.0  0.0  0.62  1.0
  Ru  Ru2  3  0.0  0.0  0.31  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Y Hf Ru Se
Y Hf Ru Se 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
YHfRuSe crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to four equivalent Hf(1), three equivalent Ru(1), and one Se(1) atom. There are three shorter (2.78 Å) and one longer (3.62 Å) Y(1)-Hf(1) bond length. All Y(1)-Ru(1) bond lengths are 2.82 Å. The Y(1)-Se(1) bond length is 0.87 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Y(1), four equivalent Ru(1), and three equivalent Se(1) atoms. There are three shorter (2.78 Å) and one longer (3.62 Å) Hf(1)-Ru(1) bond length. All Hf(1)-Se(1) bond lengths are 2.82 Å. Ru(1) is bonded in a 10-coordinate geometry to three equivalent Y(1), four equivalent Hf(1), and three equivalent Se(1) atoms. All Ru(1)-Se(1) bond lengths are 2.78 Å. Se(1) is bonded in a single-bond geometry to one Y(1), three equivalent Hf(1), and three equivalent Ru(1) atoms.