data_Zr2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlFe
_chemical_formula_sum   'Zr2 Tl1 Fe1'
_cell_volume   79.43
_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  Zr2  1  0.59  0.59  0.28  1.0
  Zr  Zr3  1  0.59  0.59  0.56  1.0
  Tl  Tl1  1  0.0  0.0  0.92  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Zr2TlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TlFe
_chemical_formula_sum   'Zr4 Tl2 Fe2'
_cell_volume   158.87
_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  0.09  0.5  0.28  1.0
  Zr  Zr1  2  0.09  0.5  0.56  1.0
  Tl  Tl2  2  0.0  0.0  0.92  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Zr Zr Tl Fe
Zr Zr Tl Fe 0 1 o o o 2 3 o o + 
Zr2FeTl crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Zr(2), four equivalent Zr(1), and four equivalent Fe(1) atoms. The Zr(1)-Zr(2) bond length is 2.25 Å. All Zr(1)-Zr(1) bond lengths are 3.18 Å. There are a spread of Zr(1)-Fe(1) bond distances ranging from 2.84-3.43 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Zr(2), and four equivalent Tl(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.18 Å. There are a spread of Zr(2)-Tl(1) bond distances ranging from 3.35-3.86 Å. Fe(1) is bonded in a single-bond geometry to four equivalent Zr(1) and one Tl(1) atom. The Fe(1)-Tl(1) bond length is 0.63 Å. Tl(1) is bonded in a single-bond geometry to four equivalent Zr(2) and one Fe(1) atom.