data_BaTlZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlZn2
_chemical_formula_sum   'Ba1 Tl1 Zn2'
_cell_volume   108.93
_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  Tl1  1  0.79  0.79  0.79  1.0
  Zn  Zn2  1  0.69  0.69  0.69  1.0
  Zn  Zn3  1  0.9  0.9  0.9  1.0

data_BaTlZn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTlZn2
_chemical_formula_sum   'Ba3 Tl3 Zn6'
_cell_volume   326.8
_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  3  0.0  0.0  0.21  1.0
  Zn  Zn2  3  0.0  0.0  0.1  1.0
  Zn  Zn3  3  0.0  0.0  0.31  1.0

Ba Tl Zn Zn
BaZn2Tl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to one Zn(2) and three equivalent Zn(1) atoms. The Ba(1)-Zn(2) bond length is 1.37 Å. All Ba(1)-Zn(1) bond lengths are 3.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Ba(1) and one Tl(1) atom to form distorted corner-sharing ZnBa3Tl trigonal pyramids. The Zn(1)-Tl(1) bond length is 1.37 Å. In the second Zn site, Zn(2) is bonded in a distorted linear geometry to one Ba(1) and one Tl(1) atom. The Zn(2)-Tl(1) bond length is 1.37 Å. Tl(1) is bonded in a linear geometry to one Zn(1) and one Zn(2) atom.