data_HfMnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.82
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnB2
_chemical_formula_sum   'Hf1 Mn1 B2'
_cell_volume   41.69
_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  Hf2  1  0.9  0.0  0.66  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.38  0.41  0.92  1.0
  B  B1  1  0.19  0.41  0.41  1.0

data_HfMnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.82
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnB2
_chemical_formula_sum   'Hf1 Mn1 B2'
_cell_volume   41.69
_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  0.9  0.0  0.66  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.19  0.41  0.41  1.0
  B  B3  1  0.38  0.41  0.92  1.0

Hf Mn B B
HfMnB2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 9-coordinate geometry to one Mn(1), four equivalent B(1), and four equivalent B(2) atoms. The Hf(1)-Mn(1) bond length is 1.80 Å. There are a spread of Hf(1)-B(1) bond distances ranging from 2.20-2.63 Å. There are a spread of Hf(1)-B(2) bond distances ranging from 2.00-2.87 Å. Mn(1) is bonded in a 7-coordinate geometry to one Hf(1), two equivalent B(2), and four equivalent B(1) atoms. There is one shorter (2.49 Å) and one longer (2.77 Å) Mn(1)-B(2) bond length. There are a spread of Mn(1)-B(1) bond distances ranging from 1.62-2.43 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to four equivalent Hf(1) and four equivalent Mn(1) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to four equivalent Hf(1) and two equivalent Mn(1) atoms.