data_FeRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   149.28
_cell_angle_beta   63.95
_cell_angle_gamma   125.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe3
_chemical_formula_sum   'Fe1 Re3'
_cell_volume   55.92
_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
  Fe  Fe0  1  0.0  0.0  0.01  1.0
  Re  Re1  1  0.36  0.11  0.77  1.0
  Re  Re2  1  0.0  0.36  0.01  1.0
  Re  Re3  1  0.0  0.25  0.13  1.0

data_FeRe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.71
_cell_length_c   5.14
_cell_angle_alpha   117.3
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe3
_chemical_formula_sum   'Fe1 Re3'
_cell_volume   55.92
_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
  Fe  Fe0  1  0.01  0.01  0.01  1.0
  Re  Re1  1  0.01  0.66  0.66  1.0
  Re  Re2  1  0.13  0.88  0.88  1.0
  Re  Re3  1  0.77  0.66  0.02  1.0

Fe Re Re Re
Re3Fe crystallizes in the triclinic P1 space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 9-coordinate geometry to two equivalent Re(1), two equivalent Re(3), three equivalent Re(2), and two equivalent Fe(1) atoms. Both Re(1)-Re(1) bond lengths are 2.72 Å. There is one shorter (1.90 Å) and one longer (2.17 Å) Re(1)-Re(3) bond length. There are a spread of Re(1)-Re(2) bond distances ranging from 2.13-3.17 Å. There is one shorter (1.81 Å) and one longer (3.10 Å) Re(1)-Fe(1) bond length. In the second Re site, Re(2) is bonded in a single-bond geometry to one Re(3) and three equivalent Re(1) atoms. The Re(2)-Re(3) bond length is 1.13 Å. In the third Re site, Re(3) is bonded in a 1-coordinate geometry to one Re(2), two equivalent Re(1), and one Fe(1) atom. The Re(3)-Fe(1) bond length is 0.81 Å. Fe(1) is bonded in a single-bond geometry to one Re(3) and two equivalent Re(1) atoms.