data_NaZr2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   151.21
_cell_angle_beta   133.18
_cell_angle_gamma   55.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Tl
_chemical_formula_sum   'Na1 Zr2 Tl1'
_cell_volume   98.18
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.6  0.66  1.0
  Zr  Zr3  1  0.63  0.0  0.13  1.0
  Tl  Tl1  1  0.0  0.0  0.79  1.0

data_NaZr2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.21
_cell_length_c   6.55
_cell_angle_alpha   113.41
_cell_angle_beta   104.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Tl
_chemical_formula_sum   'Na1 Zr2 Tl1'
_cell_volume   98.18
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.13  0.5  1.0
  Zr  Zr2  1  0.4  0.05  0.05  1.0
  Tl  Tl3  1  0.0  0.79  0.79  1.0

Na Zr Zr Tl
NaZr2Tl crystallizes in the triclinic P1 space group. Na(1) is bonded in a 3-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Tl(1) atom. The Na(1)-Zr(2) bond length is 3.09 Å. There is one shorter (1.25 Å) and one longer (2.08 Å) Na(1)-Zr(1) bond length. The Na(1)-Tl(1) bond length is 1.39 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 2.98 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Na(1), one Zr(1), two equivalent Zr(2), and two equivalent Tl(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.26 Å. There is one shorter (3.06 Å) and one longer (3.17 Å) Zr(2)-Tl(1) bond length. Tl(1) is bonded in a single-bond geometry to one Na(1) and two equivalent Zr(2) atoms.