data_Hf2MgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.19
_cell_angle_alpha   102.16
_cell_angle_beta   102.16
_cell_angle_gamma   33.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgMo
_chemical_formula_sum   'Hf2 Mg1 Mo1'
_cell_volume   79.53
_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  0.02  0.0  0.96  1.0
  Hf  Hf1  1  0.39  0.0  0.35  1.0
  Mg  Mg2  1  0.66  0.0  0.52  1.0
  Mo  Mo3  1  0.65  0.0  0.82  1.0

data_Hf2MgMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.19
_cell_length_c   5.34
_cell_angle_alpha   102.16
_cell_angle_beta   106.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgMo
_chemical_formula_sum   'Hf2 Mg1 Mo1'
_cell_volume   79.53
_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  0.35  0.39  1.0
  Hf  Hf1  1  0.0  0.96  0.02  1.0
  Mg  Mg2  1  0.0  0.52  0.66  1.0
  Mo  Mo3  1  0.0  0.82  0.65  1.0

Hf Hf Mg Mo
Hf Hf Mg Mo 0 3 - o o 1 2 o o o 2 3 o o o 
MgHf2Mo crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgHf2Mo cluster. Mg(1) is bonded in a distorted single-bond geometry to one Hf(2) and one Mo(1) atom. The Mg(1)-Hf(2) bond length is 1.49 Å. The Mg(1)-Mo(1) bond length is 1.56 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Mo(1) atom. The Hf(1)-Mo(1) bond length is 1.94 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Mg(1) atom. Mo(1) is bonded in a distorted water-like geometry to one Mg(1) and one Hf(1) atom.