data_Bi3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Te
_chemical_formula_sum   'Bi6 Te2'
_cell_volume   250.76
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.58  0.0  0.15  1.0
  Bi  Bi1  1  0.73  0.0  0.15  1.0
  Bi  Bi2  1  0.15  0.58  0.0  1.0
  Bi  Bi3  1  0.15  0.73  0.0  1.0
  Bi  Bi4  1  0.0  0.15  0.73  1.0
  Bi  Bi5  1  0.0  0.15  0.58  1.0
  Te  Te6  1  0.15  0.15  0.15  1.0
  Te  Te7  1  0.0  0.0  0.0  1.0

data_Bi3Te
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.92
_cell_length_b   8.92
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Bi3Te
_chemical_formula_sum   'Bi18 Te6'
_cell_volume   752.27
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Bi  Bi0  9  0.04  0.23  0.96  1.0
  Bi  Bi1  9  0.09  0.33  0.91  1.0
  Te  Te2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.15  1.0

Bi Bi Bi Bi Bi Bi Te Te
Bi3Te crystallizes in the trigonal R3 space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 2-coordinate geometry to one Bi(2) and one Te(1) atom. The Bi(1)-Bi(2) bond length is 0.96 Å. The Bi(1)-Te(1) bond length is 2.84 Å. In the second Bi site, Bi(2) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one Te(2) atom. The Bi(2)-Te(2) bond length is 1.96 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted tetrahedral geometry to three equivalent Bi(1) and one Te(2) atom. The Te(1)-Te(2) bond length is 1.67 Å. In the second Te site, Te(2) is bonded in a tetrahedral geometry to three equivalent Bi(2) and one Te(1) atom.