data_TeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeP
_chemical_formula_sum   'Te2 P2'
_cell_volume   86.61
_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
  Te  Te2  1  0.51  0.51  0.51  1.0
  Te  Te3  1  0.27  0.27  0.27  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.76  0.76  0.76  1.0

data_TeP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TeP
_chemical_formula_sum   'Te6 P6'
_cell_volume   259.83
_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  '-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  0.49  1.0
  Te  Te1  3  0.0  0.0  0.73  1.0
  P  P2  3  0.0  0.0  -0.0  1.0
  P  P3  3  0.0  0.0  0.24  1.0

Te Te P P
Te Te P P 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - - o 1 3 - o - 1 3 - o o 1 3 o - - 1 3 o - o 1 3 o o - 2 3 - - - 2 3 - - o 2 3 o - - 2 3 - o - 
PTe is Zintl Phase structured and crystallizes in the trigonal R3m space group. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal non-coplanar geometry to three equivalent Te(2) atoms. All P(1)-Te(2) bond lengths are 2.98 Å. In the second P site, P(2) is bonded to four equivalent Te(1) atoms to form corner-sharing PTe4 tetrahedra. There is one shorter (2.97 Å) and three longer (3.07 Å) P(2)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a body-centered cubic geometry to four equivalent P(2) and four equivalent Te(2) atoms. There is one shorter (2.97 Å) and three longer (3.07 Å) Te(1)-Te(2) bond lengths. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to three equivalent P(1) and four equivalent Te(1) atoms.