data_HfReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReMo2
_chemical_formula_sum   'Hf1 Re1 Mo2'
_cell_volume   67.14
_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  0.0  1.0
  Re  Re3  1  0.0  0.0  0.52  1.0
  Mo  Mo1  1  0.6  0.0  0.39  1.0
  Mo  Mo2  1  0.6  0.0  0.66  1.0

data_HfReMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReMo2
_chemical_formula_sum   'Hf1 Re1 Mo2'
_cell_volume   67.14
_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  0.0  1.0
  Re  Re1  1  0.0  0.0  0.52  1.0
  Mo  Mo2  1  0.6  0.0  0.39  1.0
  Mo  Mo3  1  0.6  0.0  0.66  1.0

Hf Re Mo Mo
Hf Re Mo Mo 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 1 2 - o o 1 3 - o o 
HfMo2Re crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 10-coordinate geometry to six equivalent Hf(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. There are four shorter (2.82 Å) and two longer (3.20 Å) Hf(1)-Hf(1) bond lengths. There is one shorter (3.66 Å) and one longer (3.87 Å) Hf(1)-Mo(1) bond length. There is one shorter (3.29 Å) and one longer (3.52 Å) Hf(1)-Mo(2) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted L-shaped geometry to two equivalent Hf(1) and two equivalent Re(1) atoms. There is one shorter (1.67 Å) and one longer (2.09 Å) Mo(1)-Re(1) bond length. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and two equivalent Re(1) atoms. There is one shorter (1.67 Å) and one longer (2.09 Å) Mo(2)-Re(1) bond length. Re(1) is bonded in a distorted square co-planar geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms.