data_HfRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Si
_chemical_formula_sum   'Hf1 Re2 Si1'
_cell_volume   63.56
_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  0.48  0.48  0.37  1.0
  Re  Re1  1  0.0  0.0  0.23  1.0
  Re  Re2  1  0.48  0.48  0.9  1.0
  Si  Si3  1  0.0  0.0  0.35  1.0

data_HfRe2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfRe2Si
_chemical_formula_sum   'Hf2 Re4 Si2'
_cell_volume   127.12
_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  0.48  0.0  0.37  1.0
  Re  Re1  2  0.0  0.0  0.23  1.0
  Si  Si2  2  0.0  0.0  0.35  1.0
  Re  Re3  2  0.48  0.0  0.9  1.0

Hf Re Re Si
HfRe2Si crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a 4-coordinate geometry to two equivalent Re(2) and four equivalent Si(1) atoms. There is one shorter (3.39 Å) and one longer (3.85 Å) Hf(1)-Re(2) bond length. There are a spread of Hf(1)-Si(1) bond distances ranging from 2.02-2.18 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a single-bond geometry to four equivalent Re(2) and one Si(1) atom. There are a spread of Re(1)-Re(2) bond distances ranging from 3.09-3.19 Å. The Re(1)-Si(1) bond length is 0.93 Å. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to two equivalent Hf(1), four equivalent Re(1), and four equivalent Re(2) atoms. All Re(2)-Re(2) bond lengths are 2.96 Å. Si(1) is bonded to four equivalent Hf(1) and one Re(1) atom to form a mixture of distorted corner and edge-sharing SiHf4Re square pyramids.