data_B2SbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2SbTe
_chemical_formula_sum   'B2 Sb1 Te1'
_cell_volume   66.34
_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
  B  B0  1  0.61  0.61  0.61  1.0
  B  B1  1  0.82  0.82  0.82  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.21  0.21  0.21  1.0

data_B2SbTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   B2SbTe
_chemical_formula_sum   'B6 Sb3 Te3'
_cell_volume   199.03
_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
  B  B0  3  0.0  0.0  0.18  1.0
  B  B1  3  0.0  0.0  0.39  1.0
  Sb  Sb2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.79  1.0

B B Sb Te
B2SbTe crystallizes in the trigonal R3m space group. There are two inequivalent B sites. In the first B site, B(1) is bonded to one B(2), three equivalent Sb(1), and three equivalent Te(1) atoms to form distorted edge-sharing BBSb3Te3 hexagonal pyramids. The B(1)-B(2) bond length is 2.37 Å. All B(1)-Sb(1) bond lengths are 2.71 Å. All B(1)-Te(1) bond lengths are 2.71 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one B(1), one Sb(1), and three equivalent Te(1) atoms. The B(2)-Sb(1) bond length is 2.01 Å. All B(2)-Te(1) bond lengths are 2.71 Å. Sb(1) is bonded in a 2-coordinate geometry to one B(2), three equivalent B(1), and four equivalent Te(1) atoms. There is one shorter (2.37 Å) and three longer (2.95 Å) Sb(1)-Te(1) bond lengths. Te(1) is bonded in a 10-coordinate geometry to three equivalent B(1), three equivalent B(2), and four equivalent Sb(1) atoms.