data_Hf2MnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnAs
_chemical_formula_sum   'Hf2 Mn1 As1'
_cell_volume   68.06
_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  0.45  0.22  0.64  1.0
  Hf  Hf2  1  0.45  0.78  0.64  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.91  0.0  0.0  1.0

data_Hf2MnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   101.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnAs
_chemical_formula_sum   'Hf2 Mn1 As1'
_cell_volume   68.06
_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  0.64  0.45  0.22  1.0
  Hf  Hf1  1  0.64  0.45  0.78  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.91  0.0  1.0

Hf Hf Mn As
Hf2MnAs crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to two equivalent Hf(2), two equivalent Mn(1), and two equivalent As(1) atoms. There is one shorter (2.02 Å) and one longer (2.58 Å) Hf(1)-Hf(2) bond length. There is one shorter (2.43 Å) and one longer (3.00 Å) Hf(1)-Mn(1) bond length. There is one shorter (2.75 Å) and one longer (3.27 Å) Hf(1)-As(1) bond length. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to two equivalent Hf(1) and one As(1) atom. The Hf(2)-As(1) bond length is 2.43 Å. Mn(1) is bonded in a single-bond geometry to two equivalent Hf(1) and one As(1) atom. The Mn(1)-As(1) bond length is 0.42 Å. As(1) is bonded in a single-bond geometry to one Hf(2), two equivalent Hf(1), and one Mn(1) atom.