data_Te2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2PBr
_chemical_formula_sum   'Te2 P1 Br1'
_cell_volume   96.47
_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  0.82  0.82  0.82  1.0
  Te  Te3  1  0.46  0.46  0.46  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.64  0.64  0.64  1.0

data_Te2PBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Te2PBr
_chemical_formula_sum   'Te6 P3 Br3'
_cell_volume   289.41
_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  0.18  1.0
  Te  Te1  3  0.0  0.0  0.54  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.36  1.0

Te Te P Br
Te Te P Br 0 3 o o o 0 2 + + + 1 3 o o o 
PTe2Br crystallizes in the trigonal R3m space group. P(1) is bonded to one Te(1) and three equivalent Br(1) atoms to form distorted corner-sharing PTeBr3 trigonal pyramids. The P(1)-Te(1) bond length is 2.27 Å. All P(1)-Br(1) bond lengths are 2.99 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted linear geometry to one P(1) and one Br(1) atom. The Te(1)-Br(1) bond length is 2.27 Å. In the second Te site, Te(2) is bonded in a single-bond geometry to one Br(1) atom. The Te(2)-Br(1) bond length is 2.27 Å. Br(1) is bonded in a linear geometry to three equivalent P(1), one Te(1), and one Te(2) atom.