data_Hf2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   5.27
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   94.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgZr
_chemical_formula_sum   'Hf2 Mg1 Zr1'
_cell_volume   89.71
_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  0.46  0.64  0.16  1.0
  Hf  Hf1  1  0.12  0.64  0.52  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.29  0.0  0.84  1.0

data_Hf2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   5.27
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   94.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgZr
_chemical_formula_sum   'Hf2 Mg1 Zr1'
_cell_volume   89.71
_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  0.12  0.64  0.52  1.0
  Hf  Hf1  1  0.46  0.64  0.16  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.29  0.0  0.84  1.0

Hf Hf Mg Zr
MgHf2Zr crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1) and one Zr(1) atom. There are a spread of Mg(1)-Hf(1) bond distances ranging from 2.48-3.87 Å. The Mg(1)-Zr(1) bond length is 1.31 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), two equivalent Hf(1), three equivalent Hf(2), and two equivalent Zr(1) atoms. Both Hf(1)-Hf(1) bond lengths are 3.00 Å. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.35-3.71 Å. There is one shorter (2.67 Å) and one longer (3.83 Å) Hf(1)-Zr(1) bond length. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to two equivalent Hf(2), three equivalent Hf(1), and two equivalent Zr(1) atoms. Both Hf(2)-Hf(2) bond lengths are 3.00 Å. There is one shorter (2.67 Å) and one longer (3.83 Å) Hf(2)-Zr(1) bond length. Zr(1) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Hf(1), and two equivalent Hf(2) atoms.