data_NbTlP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlP4
_chemical_formula_sum   'Nb1 Tl1 P4'
_cell_volume   101.75
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.56  0.56  0.56  1.0
  P  P1  1  0.67  0.67  0.74  1.0
  P  P2  1  0.67  0.74  0.67  1.0
  P  P3  1  0.74  0.67  0.67  1.0
  P  P4  1  0.74  0.74  0.74  1.0

data_NbTlP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbTlP4
_chemical_formula_sum   'Nb3 Tl3 P12'
_cell_volume   305.26
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.44  1.0
  P  P2  9  0.02  0.98  0.31  1.0
  P  P3  3  0.0  0.0  0.26  1.0

Nb Tl P P P P
Nb Tl P P P P 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - - o 0 1 - o - 0 1 o - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NbTlP4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 7-coordinate geometry to one P(2) and six equivalent P(1) atoms. The Nb(1)-P(2) bond length is 3.38 Å. All Nb(1)-P(1) bond lengths are 2.96 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent P(1) atoms. All Tl(1)-P(1) bond lengths are 1.77 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 3-coordinate geometry to one Nb(1) and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 0.57 Å. In the second P site, P(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1), one Tl(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 0.33 Å.