data_Ta2TlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlP
_chemical_formula_sum   'Ta2 Tl1 P1'
_cell_volume   70.9
_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
  Ta  Ta1  1  0.93  0.93  0.93  1.0
  Ta  Ta2  1  0.64  0.64  0.64  1.0
  Tl  Tl3  1  0.28  0.28  0.28  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_Ta2TlP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta2TlP
_chemical_formula_sum   'Ta6 Tl3 P3'
_cell_volume   212.69
_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
  Ta  Ta0  3  0.0  0.0  0.07  1.0
  Ta  Ta1  3  0.0  0.0  0.36  1.0
  Tl  Tl2  3  0.0  0.0  0.72  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Ta Ta Tl P
Ta2TlP crystallizes in the trigonal R3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to three equivalent Tl(1) and one P(1) atom. All Ta(1)-Tl(1) bond lengths are 2.70 Å. The Ta(1)-P(1) bond length is 0.83 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to three equivalent Tl(1) and three equivalent P(1) atoms. All Ta(2)-Tl(1) bond lengths are 2.70 Å. All Ta(2)-P(1) bond lengths are 2.70 Å. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Ta(1), three equivalent Ta(2), and four equivalent P(1) atoms. There are three shorter (2.74 Å) and one longer (3.24 Å) Tl(1)-P(1) bond length. P(1) is bonded in a single-bond geometry to one Ta(1), three equivalent Ta(2), and four equivalent Tl(1) atoms.