data_SnRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnRu2Se
_chemical_formula_sum   'Sn1 Ru2 Se1'
_cell_volume   65.79
_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
  Sn  Sn3  1  0.2  0.2  0.2  1.0
  Ru  Ru0  1  0.81  0.81  0.81  1.0
  Ru  Ru1  1  0.6  0.6  0.6  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_SnRu2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnRu2Se
_chemical_formula_sum   'Sn3 Ru6 Se3'
_cell_volume   197.38
_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
  Sn  Sn0  3  0.0  0.0  0.8  1.0
  Ru  Ru1  3  0.0  0.0  0.19  1.0
  Ru  Ru2  3  0.0  0.0  0.4  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Sn Ru Ru Se
Sn Ru Ru Se 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 3 + + + 2 3 o + + 2 3 + o + 2 3 + + o 
Ru2SnSe crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to one Ru(2) and one Se(1) atom. The Ru(1)-Ru(2) bond length is 2.27 Å. The Ru(1)-Se(1) bond length is 2.15 Å. In the second Ru site, Ru(2) is bonded in a 7-coordinate geometry to one Ru(1), three equivalent Sn(1), and three equivalent Se(1) atoms. All Ru(2)-Sn(1) bond lengths are 2.71 Å. All Ru(2)-Se(1) bond lengths are 2.71 Å. Sn(1) is bonded in a distorted single-bond geometry to three equivalent Ru(2) and one Se(1) atom. The Sn(1)-Se(1) bond length is 2.27 Å. Se(1) is bonded in a distorted linear geometry to one Ru(1), three equivalent Ru(2), and one Sn(1) atom.