data_Hf2ScMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.24
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   104.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScMn
_chemical_formula_sum   'Hf2 Sc1 Mn1'
_cell_volume   77.84
_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  0.71  0.12  0.62  1.0
  Hf  Hf1  1  0.97  0.12  0.16  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.84  0.0  0.89  1.0

data_Hf2ScMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.24
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   104.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScMn
_chemical_formula_sum   'Hf2 Sc1 Mn1'
_cell_volume   77.84
_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  0.71  0.12  0.62  1.0
  Hf  Hf1  1  0.97  0.12  0.16  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.84  0.0  0.89  1.0

Hf Hf Sc Mn
Hf Hf Sc Mn 0 3 o o o 1 2 + o o 2 3 - o - 
ScHf2Mn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScHf2Mn cluster. Sc(1) is bonded in a distorted bent 120 degrees geometry to one Hf(2) and one Mn(1) atom. The Sc(1)-Hf(2) bond length is 1.08 Å. The Sc(1)-Mn(1) bond length is 0.73 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Mn(1) atom. The Hf(1)-Mn(1) bond length is 1.63 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Sc(1) atom. Mn(1) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one Hf(1) atom.