data_Re2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2GeSe
_chemical_formula_sum   'Re2 Ge1 Se1'
_cell_volume   64.6
_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
  Re  Re1  1  0.18  0.18  0.18  1.0
  Re  Re2  1  0.78  0.78  0.78  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.59  0.59  0.59  1.0

data_Re2GeSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Re2GeSe
_chemical_formula_sum   'Re6 Ge3 Se3'
_cell_volume   193.81
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Re  Re0  3  0.0  0.0  0.22  1.0
  Re  Re1  3  0.0  0.0  0.82  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Se  Se3  3  0.0  0.0  0.41  1.0

Re Re Ge Se
Re2GeSe crystallizes in the trigonal R3m space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one Ge(1) and three equivalent Se(1) atoms to form distorted corner-sharing ReGeSe3 tetrahedra. The Re(1)-Ge(1) bond length is 2.04 Å. All Re(1)-Se(1) bond lengths are 2.73 Å. In the second Re site, Re(2) is bonded in a distorted single-bond geometry to one Ge(1) and one Se(1) atom. The Re(2)-Ge(1) bond length is 2.46 Å. The Re(2)-Se(1) bond length is 2.04 Å. Ge(1) is bonded in a 5-coordinate geometry to one Re(1), one Re(2), and three equivalent Se(1) atoms. All Ge(1)-Se(1) bond lengths are 2.73 Å. Se(1) is bonded in a distorted single-bond geometry to one Re(2), three equivalent Re(1), and three equivalent Ge(1) atoms.