data_TaTlCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlCr4
_chemical_formula_sum   'Ta1 Tl1 Cr4'
_cell_volume   85.47
_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  Ta4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.75  0.75  0.75  1.0
  Cr  Cr0  1  0.63  0.63  0.36  1.0
  Cr  Cr1  1  0.63  0.36  0.63  1.0
  Cr  Cr2  1  0.36  0.63  0.63  1.0
  Cr  Cr3  1  0.36  0.36  0.36  1.0

data_TaTlCr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTlCr4
_chemical_formula_sum   'Ta3 Tl3 Cr12'
_cell_volume   256.4
_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  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.25  1.0
  Cr  Cr2  9  0.18  0.09  0.46  1.0
  Cr  Cr3  3  0.0  0.0  0.64  1.0

Ta Tl Cr Cr Cr Cr
TaCr4Tl crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 6-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and four equivalent Tl(1) atoms. All Ta(1)-Cr(1) bond lengths are 2.59 Å. All Ta(1)-Cr(2) bond lengths are 2.88 Å. There are three shorter (3.02 Å) and one longer (3.05 Å) Ta(1)-Tl(1) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Cr(1), and three equivalent Tl(1) atoms. All Cr(2)-Cr(1) bond lengths are 2.29 Å. All Cr(2)-Tl(1) bond lengths are 2.92 Å. In the second Cr site, Cr(1) is bonded in a 2-coordinate geometry to one Ta(1), one Cr(2), two equivalent Cr(1), and two equivalent Tl(1) atoms. Both Cr(1)-Cr(1) bond lengths are 1.32 Å. There is one shorter (2.59 Å) and one longer (2.62 Å) Cr(1)-Tl(1) bond length. Tl(1) is bonded in a 13-coordinate geometry to four equivalent Ta(1), three equivalent Cr(2), and six equivalent Cr(1) atoms.