data_BaTl4Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl4Re
_chemical_formula_sum   'Ba1 Tl4 Re1'
_cell_volume   178.24
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.36  0.36  0.57  1.0
  Tl  Tl3  1  0.36  0.57  0.36  1.0
  Tl  Tl4  1  0.57  0.36  0.36  1.0
  Tl  Tl5  1  0.57  0.57  0.57  1.0
  Re  Re1  1  0.23  0.23  0.23  1.0

data_BaTl4Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTl4Re
_chemical_formula_sum   'Ba3 Tl12 Re3'
_cell_volume   534.73
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  9  0.07  0.14  0.57  1.0
  Tl  Tl2  3  0.0  0.0  0.43  1.0
  Re  Re3  3  0.0  0.0  0.77  1.0

Ba Tl Tl Tl Tl Re
Ba Tl Tl Tl Tl Re 0 5 o - o 0 5 - o o 0 5 o o - 0 5 o o o 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - o o 0 2 o - o 0 1 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o + 
BaReTl4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent Re(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. There is one shorter (3.61 Å) and three longer (3.96 Å) Ba(1)-Re(1) bond lengths. All Ba(1)-Tl(1) bond lengths are 3.25 Å. All Ba(1)-Tl(2) bond lengths are 3.93 Å. Re(1) is bonded in a 13-coordinate geometry to four equivalent Ba(1), three equivalent Tl(2), and six equivalent Tl(1) atoms. All Re(1)-Tl(2) bond lengths are 3.65 Å. There are three shorter (3.16 Å) and three longer (3.56 Å) Re(1)-Tl(1) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Re(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.32 Å. Both Tl(1)-Tl(1) bond lengths are 1.34 Å. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent Re(1), and three equivalent Tl(1) atoms.