data_ZnBTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBTe2
_chemical_formula_sum   'Zn1 B1 Te2'
_cell_volume   82.5
_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
  Zn  Zn3  1  0.46  0.46  0.46  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.73  0.73  0.73  1.0
  Te  Te2  1  0.18  0.18  0.18  1.0

data_ZnBTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnBTe2
_chemical_formula_sum   'Zn3 B3 Te6'
_cell_volume   247.51
_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
  Zn  Zn0  3  0.0  0.0  0.54  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.27  1.0
  Te  Te3  3  0.0  0.0  0.82  1.0

Zn B Te Te
Zn B Te Te 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 1 2 - - - 2 3 o + + 2 3 + o + 2 3 + + o 
ZnBTe2 is Heusler structured and crystallizes in the trigonal R3m space group. Zn(1) is bonded in a distorted body-centered cubic geometry to four equivalent Te(1) and four equivalent Te(2) atoms. There are three shorter (2.91 Å) and one longer (3.26 Å) Zn(1)-Te(1) bond length. There are three shorter (2.91 Å) and one longer (3.26 Å) Zn(1)-Te(2) bond length. B(1) is bonded in a single-bond geometry to one Te(2) atom. The B(1)-Te(2) bond length is 2.19 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to four equivalent Zn(1) atoms. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to four equivalent Zn(1) and one B(1) atom.