data_SiTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Br
_chemical_formula_sum   'Si1 Te2 Br1'
_cell_volume   101.64
_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
  Si  Si1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.85  0.85  0.85  1.0
  Te  Te3  1  0.7  0.7  0.7  1.0
  Br  Br0  1  0.56  0.56  0.56  1.0

data_SiTe2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiTe2Br
_chemical_formula_sum   'Si3 Te6 Br3'
_cell_volume   304.92
_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
  Si  Si0  3  0.0  0.0  0.0  1.0
  Te  Te1  3  0.0  0.0  0.15  1.0
  Te  Te2  3  0.0  0.0  0.3  1.0
  Br  Br3  3  0.0  0.0  0.44  1.0

Si Te Te Br
SiTe2Br crystallizes in the trigonal R3m space group. Si(1) is bonded in a distorted single-bond geometry to one Te(1) atom. The Si(1)-Te(1) bond length is 1.90 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Si(1), one Te(2), and three equivalent Br(1) atoms to form distorted corner-sharing TeSiTeBr3 trigonal bipyramids. The Te(1)-Te(2) bond length is 1.90 Å. All Te(1)-Br(1) bond lengths are 3.06 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Te(1) and one Br(1) atom. The Te(2)-Br(1) bond length is 1.90 Å. Br(1) is bonded in a distorted single-bond geometry to one Te(2) and three equivalent Te(1) atoms.