data_Fe2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReSe
_chemical_formula_sum   'Fe2 Re1 Se1'
_cell_volume   52.71
_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  0.42  0.42  0.57  1.0
  Fe  Fe1  1  0.42  0.42  0.93  1.0
  Re  Re2  1  0.0  0.0  0.25  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Fe2ReSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2ReSe
_chemical_formula_sum   'Fe4 Re2 Se2'
_cell_volume   105.43
_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
  Fe  Fe0  2  0.42  0.0  0.57  1.0
  Fe  Fe1  2  0.42  0.0  0.93  1.0
  Re  Re2  2  0.0  0.0  0.25  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Fe Fe Re Se
ReFe2Se crystallizes in the monoclinic Cm space group. Re(1) is bonded in a single-bond geometry to four equivalent Fe(1) and one Se(1) atom. There are a spread of Re(1)-Fe(1) bond distances ranging from 2.70-3.12 Å. The Re(1)-Se(1) bond length is 1.63 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to four equivalent Re(1), one Fe(2), and four equivalent Fe(1) atoms. The Fe(1)-Fe(2) bond length is 2.32 Å. All Fe(1)-Fe(1) bond lengths are 2.85 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Fe(1) and four equivalent Se(1) atoms. There are a spread of Fe(2)-Se(1) bond distances ranging from 1.77-2.37 Å. Se(1) is bonded in a 5-coordinate geometry to one Re(1) and four equivalent Fe(2) atoms.