data_ZrRuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuSe
_chemical_formula_sum   'Zr1 Ru1 Se1'
_cell_volume   57.42
_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
  Zr  Zr2  1  0.06  0.06  0.06  1.0
  Ru  Ru0  1  0.53  0.53  0.53  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_ZrRuSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrRuSe
_chemical_formula_sum   'Zr3 Ru3 Se3'
_cell_volume   172.27
_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
  Zr  Zr0  3  0.0  0.0  0.94  1.0
  Ru  Ru1  3  0.0  0.0  0.47  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Zr Ru Se
ZrRuSe crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to three equivalent Ru(1) and one Se(1) atom. All Zr(1)-Ru(1) bond lengths are 2.88 Å. The Zr(1)-Se(1) bond length is 0.66 Å. Ru(1) is bonded to three equivalent Zr(1) and three equivalent Se(1) atoms to form edge-sharing RuZr3Se3 octahedra. All Ru(1)-Se(1) bond lengths are 2.88 Å. Se(1) is bonded in a single-bond geometry to one Zr(1) and three equivalent Ru(1) atoms.