data_Hf2MnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnB
_chemical_formula_sum   'Hf2 Mn1 B1'
_cell_volume   58.76
_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  Hf1  1  0.49  0.49  0.22  1.0
  Hf  Hf2  1  0.0  0.0  0.96  1.0
  Mn  Mn3  1  0.49  0.49  0.81  1.0
  B  B0  1  0.0  0.0  0.52  1.0

data_Hf2MnB
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Hf2MnB
_chemical_formula_sum   'Hf2 Mn1 B1'
_cell_volume   58.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.22  1.0
  Hf  Hf1  1  0.5  0.5  0.96  1.0
  Mn  Mn2  1  0.0  0.0  0.81  1.0
  B  B3  1  0.5  0.5  0.52  1.0

Hf Hf Mn B
Hf2MnB crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 13-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), one Mn(1), and four equivalent B(1) atoms. All Hf(1)-Hf(1) bond lengths are 2.98 Å. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.70-2.76 Å. The Hf(1)-Mn(1) bond length is 2.73 Å. There are a spread of Hf(1)-B(1) bond distances ranging from 2.86-2.92 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to four equivalent Hf(1), four equivalent Mn(1), and one B(1) atom. There are a spread of Hf(2)-Mn(1) bond distances ranging from 2.30-2.37 Å. The Hf(2)-B(1) bond length is 2.89 Å. Mn(1) is bonded in a 9-coordinate geometry to one Hf(1), four equivalent Hf(2), and four equivalent B(1) atoms. There are a spread of Mn(1)-B(1) bond distances ranging from 2.81-2.86 Å. B(1) is bonded in a 9-coordinate geometry to one Hf(2), four equivalent Hf(1), and four equivalent Mn(1) atoms.