data_HfTa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   146.01
_cell_angle_beta   129.68
_cell_angle_gamma   62.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Mn
_chemical_formula_sum   'Hf1 Ta2 Mn1'
_cell_volume   68.54
_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  0.0  0.0  0.66  1.0
  Ta  Ta2  1  0.0  0.31  0.53  1.0
  Ta  Ta3  1  0.59  0.0  0.13  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0

data_HfTa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.63
_cell_length_c   5.44
_cell_angle_alpha   115.16
_cell_angle_beta   107.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Mn
_chemical_formula_sum   'Hf1 Ta2 Mn1'
_cell_volume   68.54
_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  0.34  0.34  0.34  1.0
  Ta  Ta1  1  0.46  0.87  0.46  1.0
  Ta  Ta2  1  0.47  0.78  0.78  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

Hf Ta Ta Mn
Hf Ta Ta Mn 0 1 o o o 0 2 - o o 0 3 o o + 1 2 - o o 1 3 o + + 1 3 o o o 
HfTa2Mn crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 4-coordinate geometry to one Ta(1), two equivalent Ta(2), and one Mn(1) atom. The Hf(1)-Ta(1) bond length is 2.31 Å. There is one shorter (2.26 Å) and one longer (2.52 Å) Hf(1)-Ta(2) bond length. The Hf(1)-Mn(1) bond length is 1.85 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to one Hf(1), one Ta(2), and two equivalent Mn(1) atoms. The Ta(1)-Ta(2) bond length is 1.95 Å. There is one shorter (1.76 Å) and one longer (2.16 Å) Ta(1)-Mn(1) bond length. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Ta(1) atom. Mn(1) is bonded in a 3-coordinate geometry to one Hf(1) and two equivalent Ta(1) atoms.