data_MgZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   145.76
_cell_angle_beta   145.76
_cell_angle_gamma   49.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCl2
_chemical_formula_sum   'Mg1 Zr1 Cl2'
_cell_volume   82.22
_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  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.88  0.0  0.9  1.0
  Cl  Cl0  1  0.0  0.0  0.81  1.0
  Cl  Cl1  1  0.0  0.88  0.9  1.0

data_MgZrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   6.39
_cell_angle_alpha   107.12
_cell_angle_beta   107.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCl2
_chemical_formula_sum   'Mg1 Zr1 Cl2'
_cell_volume   82.22
_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  Zr1  1  0.1  0.0  0.98  1.0
  Cl  Cl2  1  0.19  0.0  0.19  1.0
  Cl  Cl3  1  0.98  0.88  0.98  1.0

Mg Zr Cl Cl
MgZrCl2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgZrCl2 cluster. Mg(1) is bonded in a distorted single-bond geometry to one Zr(1), one Cl(1), and one Cl(2) atom. The Mg(1)-Zr(1) bond length is 0.43 Å. The Mg(1)-Cl(1) bond length is 1.22 Å. The Mg(1)-Cl(2) bond length is 0.43 Å. Zr(1) is bonded in a 3-coordinate geometry to one Mg(1), one Cl(1), and one Cl(2) atom. The Zr(1)-Cl(1) bond length is 1.31 Å. The Zr(1)-Cl(2) bond length is 0.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Mg(1) and one Zr(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Mg(1) and one Zr(1) atom.