data_SnBSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBSe
_chemical_formula_sum   'Sn1 B1 Se1'
_cell_volume   67.84
_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  Sn2  1  0.86  0.86  0.86  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.24  0.24  0.24  1.0

data_SnBSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnBSe
_chemical_formula_sum   'Sn3 B3 Se3'
_cell_volume   203.52
_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  0.14  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Se  Se2  3  0.0  0.0  0.76  1.0

Sn B Se
Sn B Se 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 
BSnSe is half-Heusler structured and crystallizes in the trigonal R3m space group. B(1) is bonded in a distorted linear geometry to one Sn(1) and one Se(1) atom. The B(1)-Sn(1) bond length is 1.62 Å. The B(1)-Se(1) bond length is 2.66 Å. Sn(1) is bonded in a 4-coordinate geometry to one B(1) and three equivalent Se(1) atoms. All Sn(1)-Se(1) bond lengths are 2.70 Å. Se(1) is bonded to one B(1) and three equivalent Sn(1) atoms to form distorted corner-sharing SeSn3B trigonal pyramids.