data_Hf2MnV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnV
_chemical_formula_sum   'Hf2 Mn1 V1'
_cell_volume   66.38
_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  0.0  0.85  1.0
  Hf  Hf1  1  0.12  0.0  0.97  1.0
  Mn  Mn2  1  0.0  0.0  0.41  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_Hf2MnV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnV
_chemical_formula_sum   'Hf2 Mn1 V1'
_cell_volume   66.38
_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  0.0  0.85  1.0
  Hf  Hf1  1  0.12  0.0  0.97  1.0
  Mn  Mn2  1  0.0  0.0  0.41  1.0
  V  V3  1  0.0  0.0  0.0  1.0

Hf Hf Mn V
Hf Hf Mn V 0 1 o o o 0 2 o o o 1 3 o o + 1 2 o o + 2 2 o + o 2 2 + o o 2 3 o o o 
Hf2VMn crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2) and one Mn(1) atom. The Hf(1)-Hf(2) bond length is 0.86 Å. The Hf(1)-Mn(1) bond length is 3.00 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(1) and one V(1) atom. The Hf(2)-V(1) bond length is 0.41 Å. V(1) is bonded in a single-bond geometry to one Hf(2) and one Mn(1) atom. The V(1)-Mn(1) bond length is 2.80 Å. Mn(1) is bonded to one Hf(1), one V(1), and four equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing MnHfMn4V octahedra. The corner-sharing octahedra are not tilted. All Mn(1)-Mn(1) bond lengths are 3.13 Å.