data_Hf2ZrMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrMn
_chemical_formula_sum   'Hf2 Zr1 Mn1'
_cell_volume   77.67
_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  0.0  0.02  1.0
  Hf  Hf1  1  0.62  0.62  0.18  1.0
  Zr  Zr3  1  0.62  0.62  0.26  1.0
  Mn  Mn2  1  0.0  0.0  0.69  1.0

data_Hf2ZrMn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ZrMn
_chemical_formula_sum   'Hf4 Zr2 Mn2'
_cell_volume   155.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.02  1.0
  Hf  Hf1  2  0.12  0.5  0.18  1.0
  Zr  Zr2  2  0.12  0.5  0.26  1.0
  Mn  Mn3  2  0.0  0.0  0.69  1.0

Hf Hf Zr Mn
Hf Hf Zr Mn 0 2 - - o 0 1 - - o 0 1 - o o 0 1 o - o 0 3 o o - 1 2 o o o 
Hf2ZrMn crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Hf2ZrMn clusters. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2) and one Mn(1) atom. The Hf(1)-Hf(2) bond length is 2.13 Å. The Hf(1)-Mn(1) bond length is 2.47 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) and one Zr(1) atom. The Hf(2)-Zr(1) bond length is 0.60 Å. Zr(1) is bonded in a single-bond geometry to one Hf(2) atom. Mn(1) is bonded in a distorted single-bond geometry to one Hf(1) atom.