data_TlSb2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2P
_chemical_formula_sum   'Tl1 Sb2 P1'
_cell_volume   100.38
_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
  Tl  Tl3  1  0.84  0.84  0.84  1.0
  Sb  Sb1  1  0.69  0.69  0.69  1.0
  Sb  Sb2  1  0.53  0.53  0.53  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_TlSb2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlSb2P
_chemical_formula_sum   'Tl3 Sb6 P3'
_cell_volume   301.15
_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
  Tl  Tl0  3  0.0  0.0  0.16  1.0
  Sb  Sb1  3  0.0  0.0  0.31  1.0
  Sb  Sb2  3  0.0  0.0  0.47  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Tl Sb Sb P
TlSb2P crystallizes in the trigonal R3m space group. Tl(1) is bonded in a distorted linear geometry to one Sb(1), three equivalent Sb(2), and one P(1) atom. The Tl(1)-Sb(1) bond length is 1.99 Å. All Tl(1)-Sb(2) bond lengths are 3.03 Å. The Tl(1)-P(1) bond length is 1.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Tl(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.99 Å. In the second Sb site, Sb(2) is bonded to three equivalent Tl(1) and one Sb(1) atom to form corner-sharing SbTl3Sb trigonal pyramids. P(1) is bonded in a single-bond geometry to one Tl(1) atom.