data_HfTiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiMo2
_chemical_formula_sum   'Hf1 Ti1 Mo2'
_cell_volume   70.44
_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  0.6  0.6  0.19  1.0
  Ti  Ti3  1  0.0  0.0  0.24  1.0
  Mo  Mo1  1  0.0  0.0  0.17  1.0
  Mo  Mo2  1  0.6  0.6  0.65  1.0

data_HfTiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTiMo2
_chemical_formula_sum   'Hf2 Ti2 Mo4'
_cell_volume   140.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.1  0.5  0.19  1.0
  Ti  Ti1  2  0.0  0.0  0.24  1.0
  Mo  Mo2  2  0.0  0.0  0.17  1.0
  Mo  Mo3  2  0.1  0.5  0.65  1.0

Hf Ti Mo Mo
Hf Ti Mo Mo 0 2 + + o 0 1 + + o 0 3 o o o 0 3 o o - 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 3 3 + o o 3 3 o + o 
HfTiMo2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), two equivalent Mo(2), and four equivalent Mo(1) atoms. There are a spread of Hf(1)-Ti(1) bond distances ranging from 1.82-2.76 Å. There is one shorter (3.12 Å) and one longer (3.72 Å) Hf(1)-Mo(2) bond length. There are a spread of Hf(1)-Mo(1) bond distances ranging from 1.80-2.75 Å. Ti(1) is bonded in a single-bond geometry to four equivalent Hf(1), one Mo(1), and three equivalent Mo(2) atoms. The Ti(1)-Mo(1) bond length is 0.48 Å. There is one shorter (3.33 Å) and two longer (3.64 Å) Ti(1)-Mo(2) bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to four equivalent Hf(1) and one Ti(1) atom. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Hf(1), three equivalent Ti(1), and four equivalent Mo(2) atoms. All Mo(2)-Mo(2) bond lengths are 3.21 Å.