data_ZrTlSn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlSn4
_chemical_formula_sum   'Zr1 Tl1 Sn4'
_cell_volume   162.4
_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
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Tl  Tl4  1  0.5  0.5  0.5  1.0
  Sn  Sn0  1  0.41  0.41  0.25  1.0
  Sn  Sn1  1  0.41  0.25  0.41  1.0
  Sn  Sn2  1  0.25  0.41  0.41  1.0
  Sn  Sn3  1  0.25  0.25  0.25  1.0

data_ZrTlSn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   15.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTlSn4
_chemical_formula_sum   'Zr3 Tl3 Sn12'
_cell_volume   487.2
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.5  1.0
  Sn  Sn2  9  0.11  0.06  0.64  1.0
  Sn  Sn3  3  0.0  0.0  0.75  1.0

Zr Tl Sn Sn Sn Sn
Zr Tl Sn Sn Sn Sn 0 5 o - o 0 5 - o o 0 5 o o - 0 5 o o o 0 3 - o o 0 3 o o - 0 2 - o o 0 2 o - o 0 4 o - o 0 4 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
ZrTlSn4 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 7-coordinate geometry to one Sn(2) and six equivalent Sn(1) atoms. The Zr(1)-Sn(2) bond length is 3.70 Å. All Zr(1)-Sn(1) bond lengths are 3.30 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. All Tl(1)-Sn(1) bond lengths are 2.14 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent Sn(1) atoms. All Sn(2)-Sn(1) bond lengths are 1.77 Å. In the second Sn site, Sn(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1), one Tl(1), one Sn(2), and two equivalent Sn(1) atoms. Both Sn(1)-Sn(1) bond lengths are 1.02 Å.