data_Tl4SnP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4SnP
_chemical_formula_sum   'Tl4 Sn1 P1'
_cell_volume   181.18
_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  Tl2  1  0.37  0.37  0.62  1.0
  Tl  Tl3  1  0.37  0.62  0.37  1.0
  Tl  Tl4  1  0.62  0.37  0.37  1.0
  Tl  Tl5  1  0.62  0.62  0.62  1.0
  Sn  Sn1  1  0.25  0.25  0.25  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_Tl4SnP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   15.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4SnP
_chemical_formula_sum   'Tl12 Sn3 P3'
_cell_volume   543.53
_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  9  0.08  0.17  0.55  1.0
  Tl  Tl1  3  0.0  0.0  0.38  1.0
  Sn  Sn2  3  0.0  0.0  0.75  1.0
  P  P3  3  0.0  0.0  -0.0  1.0

Tl Tl Tl Tl Sn P
Tl4SnP crystallizes in the trigonal R3m space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one Tl(2), two equivalent Tl(1), two equivalent Sn(1), and one P(1) atom. The Tl(1)-Tl(2) bond length is 2.76 Å. Both Tl(1)-Tl(1) bond lengths are 1.59 Å. There is one shorter (3.30 Å) and one longer (3.41 Å) Tl(1)-Sn(1) bond length. The Tl(1)-P(1) bond length is 3.29 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms. Sn(1) is bonded in a 6-coordinate geometry to six equivalent Tl(1) atoms. P(1) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms.