data_MgZr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   5.21
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2In
_chemical_formula_sum   'Mg1 Zr2 In1'
_cell_volume   99.15
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.11  0.6  0.5  1.0
  Zr  Zr3  1  0.98  0.6  0.5  1.0
  In  In0  1  0.05  0.0  1.0  1.0

data_MgZr2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.21
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2In
_chemical_formula_sum   'Mg1 Zr2 In1'
_cell_volume   99.15
_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  0.11  0.6  0.5  1.0
  Zr  Zr2  1  0.98  0.6  0.5  1.0
  In  In3  1  0.05  0.0  1.0  1.0

Mg Zr Zr In
Mg Zr Zr In 0 3 o o - 1 2 - o o 
MgIn(Zr)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one indium;magnesium molecule and one Zr cluster. In the Zr cluster, Zr(1,2) is bonded in a single-bond geometry to one Zr(1,2) atom. The Zr(1,2)-Zr(1,2) bond length is 0.40 Å.