data_Fe2ReMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReMo
_chemical_formula_sum   'Fe2 Re1 Mo1'
_cell_volume   51.85
_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  0.24  1.0
  Fe  Fe1  1  0.85  0.0  0.66  1.0
  Re  Re3  1  0.85  0.0  0.62  1.0
  Mo  Mo2  1  0.0  0.0  0.84  1.0

data_Fe2ReMo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Fe2ReMo
_chemical_formula_sum   'Fe2 Re1 Mo1'
_cell_volume   51.87
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.24  1.0
  Fe  Fe1  1  0.85  0.0  0.66  1.0
  Re  Re2  1  0.85  0.0  0.62  1.0
  Mo  Mo3  1  0.0  0.0  0.84  1.0

Fe Fe Re Mo
Fe Fe Re Mo 0 0 o + o 0 0 + o o 0 2 - o o 0 1 - o o 0 3 o o - 1 2 o o o 1 3 + o o 
MoReFe2 crystallizes in the monoclinic Pm space group. Mo(1) is bonded in a single-bond geometry to one Fe(1) and one Fe(2) atom. The Mo(1)-Fe(1) bond length is 2.94 Å. The Mo(1)-Fe(2) bond length is 1.35 Å. Re(1) is bonded in a single-bond geometry to one Fe(1) and one Fe(2) atom. The Re(1)-Fe(1) bond length is 2.83 Å. The Re(1)-Fe(2) bond length is 0.32 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mo(1), one Re(1), and four equivalent Fe(1) atoms to form a mixture of corner and edge-sharing FeFe4ReMo octahedra. The corner-sharing octahedra are not tilted. All Fe(1)-Fe(1) bond lengths are 2.66 Å. In the second Fe site, Fe(2) is bonded in a distorted linear geometry to one Mo(1) and one Re(1) atom.