data_MgZr2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Tl
_chemical_formula_sum   'Mg1 Zr2 Tl1'
_cell_volume   88.93
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.23  0.0  0.24  1.0
  Zr  Zr3  1  0.0  0.23  0.24  1.0
  Tl  Tl1  1  0.23  0.23  0.0  1.0

data_MgZr2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZr2Tl
_chemical_formula_sum   'Mg2 Zr4 Tl2'
_cell_volume   177.86
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  4  0.11  0.11  0.24  1.0
  Tl  Tl2  2  0.23  0.0  0.0  1.0

Mg Zr Zr Tl
Mg Zr Zr Tl 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
MgZr2Tl is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgZr2Tl clusters. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Tl(1) atom. Both Mg(1)-Zr(1) bond lengths are 1.48 Å. The Mg(1)-Tl(1) bond length is 1.44 Å. Zr(1) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(1), and one Tl(1) atom. The Zr(1)-Zr(1) bond length is 1.44 Å. The Zr(1)-Tl(1) bond length is 1.48 Å. Tl(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Zr(1) atoms.