data_HfMg2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Zr
_chemical_formula_sum   'Hf1 Mg2 Zr1'
_cell_volume   87.36
_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
  Hf  Hf0  1  0.06  0.0  0.0  1.0
  Mg  Mg1  1  0.53  0.72  0.57  1.0
  Mg  Mg2  1  0.53  0.28  0.57  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_HfMg2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   112.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Zr
_chemical_formula_sum   'Hf1 Mg2 Zr1'
_cell_volume   87.36
_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
  Hf  Hf0  1  0.0  0.06  0.0  1.0
  Mg  Mg1  1  0.57  0.53  0.72  1.0
  Mg  Mg2  1  0.57  0.53  0.28  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

Hf Mg Mg Zr
Mg2HfZr crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zr(1) atoms. Both Mg(1)-Mg(1) bond lengths are 3.13 Å. There is one shorter (2.40 Å) and one longer (3.09 Å) Mg(1)-Mg(2) bond length. There is one shorter (2.81 Å) and one longer (3.04 Å) Mg(1)-Zr(1) bond length. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Hf(1) atoms. Both Mg(2)-Mg(2) bond lengths are 3.13 Å. There is one shorter (2.81 Å) and one longer (3.04 Å) Mg(2)-Hf(1) bond length. Hf(1) is bonded in a single-bond geometry to two equivalent Mg(2) and one Zr(1) atom. The Hf(1)-Zr(1) bond length is 0.30 Å. Zr(1) is bonded in a single-bond geometry to two equivalent Mg(1) and one Hf(1) atom.