data_Te2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoBr
_chemical_formula_sum   'Te2 Mo1 Br1'
_cell_volume   93.09
_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
  Te  Te2  1  0.4  0.4  0.4  1.0
  Te  Te3  1  0.8  0.8  0.8  1.0
  Mo  Mo1  1  0.6  0.6  0.6  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Te2MoBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Te2MoBr
_chemical_formula_sum   'Te6 Mo3 Br3'
_cell_volume   279.26
_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
  Te  Te0  3  0.0  0.0  0.2  1.0
  Te  Te1  3  0.0  0.0  0.6  1.0
  Mo  Mo2  3  0.0  0.0  0.4  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Te Te Mo Br
MoTe2Br crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 5-coordinate geometry to one Te(1), one Te(2), and three equivalent Br(1) atoms. The Mo(1)-Te(1) bond length is 2.51 Å. The Mo(1)-Te(2) bond length is 2.51 Å. All Mo(1)-Br(1) bond lengths are 3.06 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Mo(1) and three equivalent Br(1) atoms to form distorted corner-sharing TeMoBr3 tetrahedra. All Te(1)-Br(1) bond lengths are 3.04 Å. In the second Te site, Te(2) is bonded in a distorted linear geometry to one Mo(1) and one Br(1) atom. The Te(2)-Br(1) bond length is 2.51 Å. Br(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1), one Te(2), and three equivalent Te(1) atoms.