data_ZrMn2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Tl
_chemical_formula_sum   'Zr1 Mn2 Tl1'
_cell_volume   68.29
_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  Zr3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.0  0.18  0.79  1.0
  Mn  Mn1  1  0.18  0.0  0.79  1.0
  Tl  Tl2  1  0.18  0.18  0.0  1.0

data_ZrMn2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMn2Tl
_chemical_formula_sum   'Zr2 Mn4 Tl2'
_cell_volume   136.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Zr0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  4  0.09  0.09  0.79  1.0
  Tl  Tl2  2  0.18  0.0  0.0  1.0

Zr Mn Mn Tl
Zr Mn Mn Tl 0 2 o o - 0 1 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 
ZrMn2Tl is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrMn2Tl clusters. Zr(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one Tl(1) atom. Both Zr(1)-Mn(1) bond lengths are 1.09 Å. The Zr(1)-Tl(1) bond length is 1.12 Å. Mn(1) is bonded in a 3-coordinate geometry to one Zr(1), one Mn(1), and one Tl(1) atom. The Mn(1)-Mn(1) bond length is 1.12 Å. The Mn(1)-Tl(1) bond length is 1.09 Å. Tl(1) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Mn(1) atoms.