data_LaMg2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2Zr
_chemical_formula_sum   'La1 Mg2 Zr1'
_cell_volume   105.48
_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
  La  La0  1  0.32  0.0  0.51  1.0
  Mg  Mg1  1  0.0  0.0  0.45  1.0
  Mg  Mg2  1  0.32  0.0  0.23  1.0
  Zr  Zr3  1  0.0  0.0  0.02  1.0

data_LaMg2Zr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaMg2Zr
_chemical_formula_sum   'La1 Mg2 Zr1'
_cell_volume   105.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  La  La0  1  0.32  0.0  0.51  1.0
  Mg  Mg1  1  0.0  0.0  0.45  1.0
  Mg  Mg2  1  0.32  0.0  0.23  1.0
  Zr  Zr3  1  0.0  0.0  0.02  1.0

La Mg Mg Zr
Mg2LaZr crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one Mg2LaZr cluster. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(2) and one La(1) atom. The Mg(1)-Mg(2) bond length is 2.30 Å. The Mg(1)-La(1) bond length is 1.22 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to one Mg(1) and one Zr(1) atom. The Mg(2)-Zr(1) bond length is 2.31 Å. La(1) is bonded in a distorted single-bond geometry to one Mg(1) atom. Zr(1) is bonded in a distorted single-bond geometry to one Mg(2) atom.