data_HfMn4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn4Mo
_chemical_formula_sum   'Hf1 Mn4 Mo1'
_cell_volume   79.09
_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  0.7  0.7  0.7  1.0
  Mn  Mn1  1  0.56  0.56  0.25  1.0
  Mn  Mn2  1  0.56  0.25  0.56  1.0
  Mn  Mn3  1  0.25  0.56  0.56  1.0
  Mn  Mn4  1  0.25  0.25  0.25  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0

data_HfMn4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfMn4Mo
_chemical_formula_sum   'Hf3 Mn12 Mo3'
_cell_volume   237.27
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.3  1.0
  Mn  Mn1  9  0.21  0.1  0.54  1.0
  Mn  Mn2  3  0.0  0.0  0.75  1.0
  Mo  Mo3  3  0.0  0.0  -0.0  1.0

Hf Mn Mn Mn Mn Mo
HfMoMn4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 6-coordinate geometry to three equivalent Mo(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. All Hf(1)-Mo(1) bond lengths are 2.82 Å. All Hf(1)-Mn(1) bond lengths are 2.18 Å. All Hf(1)-Mn(2) bond lengths are 3.12 Å. Mo(1) is bonded in a 16-coordinate geometry to three equivalent Hf(1), four equivalent Mn(2), and nine equivalent Mn(1) atoms. There are three shorter (2.95 Å) and one longer (2.97 Å) Mo(1)-Mn(2) bond length. There are six shorter (2.88 Å) and three longer (3.11 Å) Mo(1)-Mn(1) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Hf(1), three equivalent Mo(1), two equivalent Mn(1), and three equivalent Mn(2) atoms. Both Mn(1)-Mn(1) bond lengths are 1.50 Å. There is one shorter (2.60 Å) and two longer (2.88 Å) Mn(1)-Mn(2) bond lengths. In the second Mn site, Mn(2) is bonded in a 16-coordinate geometry to three equivalent Hf(1), four equivalent Mo(1), and nine equivalent Mn(1) atoms.