data_In4BiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4BiTe
_chemical_formula_sum   'In4 Bi1 Te1'
_cell_volume   176.38
_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
  In  In1  1  0.34  0.34  0.57  1.0
  In  In2  1  0.34  0.57  0.34  1.0
  In  In3  1  0.57  0.34  0.34  1.0
  In  In4  1  0.57  0.57  0.57  1.0
  Bi  Bi0  1  0.23  0.23  0.23  1.0
  Te  Te5  1  0.0  0.0  0.0  1.0

data_In4BiTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   15.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In4BiTe
_chemical_formula_sum   'In12 Bi3 Te3'
_cell_volume   529.13
_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
  In  In0  9  0.08  0.15  0.59  1.0
  In  In1  3  0.0  0.0  0.43  1.0
  Bi  Bi2  3  0.0  0.0  0.77  1.0
  Te  Te3  3  0.0  0.0  -0.0  1.0

In In In In Bi Te
In4BiTe crystallizes in the trigonal R3m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one In(2), two equivalent In(1), two equivalent Bi(1), and one Te(1) atom. The In(1)-In(2) bond length is 2.49 Å. Both In(1)-In(1) bond lengths are 1.44 Å. There is one shorter (3.01 Å) and one longer (3.59 Å) In(1)-Bi(1) bond length. The In(1)-Te(1) bond length is 3.06 Å. In the second In site, In(2) is bonded in a 6-coordinate geometry to three equivalent In(1) and three equivalent Bi(1) atoms. All In(2)-Bi(1) bond lengths are 3.64 Å. Bi(1) is bonded in a 10-coordinate geometry to three equivalent In(2), six equivalent In(1), and one Te(1) atom. The Bi(1)-Te(1) bond length is 3.48 Å. Te(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent In(1) and one Bi(1) atom.