data_GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeSe4
_chemical_formula_sum   'Ge4 Se16'
_cell_volume   545.13
_cell_formula_units_Z   4
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
  Ge  Ge0  1  0.35  0.35  0.65  1.0
  Ge  Ge1  1  0.35  0.65  0.35  1.0
  Ge  Ge2  1  0.65  0.35  0.35  1.0
  Ge  Ge3  1  0.79  0.79  0.79  1.0
  Se  Se4  1  0.01  0.01  0.99  1.0
  Se  Se5  1  0.01  0.99  0.01  1.0
  Se  Se6  1  0.99  0.01  0.01  1.0
  Se  Se7  1  0.14  0.14  0.14  1.0
  Se  Se8  1  0.0  0.0  0.88  1.0
  Se  Se9  1  0.0  0.0  0.41  1.0
  Se  Se10  1  0.0  0.41  0.0  1.0
  Se  Se11  1  0.0  0.88  0.0  1.0
  Se  Se12  1  0.41  0.0  0.0  1.0
  Se  Se13  1  0.88  0.0  0.0  1.0
  Se  Se14  1  0.15  0.0  0.74  1.0
  Se  Se15  1  0.0  0.15  0.41  1.0
  Se  Se16  1  0.15  0.41  0.0  1.0
  Se  Se17  1  0.0  0.74  0.15  1.0
  Se  Se18  1  0.41  0.0  0.15  1.0
  Se  Se19  1  0.74  0.15  0.0  1.0

data_GeSe4
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.56
_cell_length_b   14.56
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   GeSe4
_chemical_formula_sum   'Ge12 Se48'
_cell_volume   1635.39
_cell_formula_units_Z   12
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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
  Ge  Ge0  9  0.2  0.1  0.45  1.0
  Ge  Ge1  3  0.0  0.0  0.79  1.0
  Se  Se2  9  0.0  0.01  0.0  1.0
  Se  Se3  9  0.04  0.81  0.96  1.0
  Se  Se4  9  0.04  0.08  0.96  1.0
  Se  Se5  9  0.15  0.44  0.85  1.0
  Se  Se6  9  0.2  0.39  0.8  1.0
  Se  Se7  3  0.0  0.0  0.14  1.0

Ge Ge Ge Ge Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
GeSe4 crystallizes in the trigonal R3 space group. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted single-bond geometry to one Se(4) and one Se(6) atom. The Ge(1)-Se(4) bond length is 2.96 Å. The Ge(1)-Se(6) bond length is 2.62 Å. In the second Ge site, Ge(2) is bonded in a 3-coordinate geometry to three equivalent Se(3) atoms. All Ge(2)-Se(3) bond lengths are 1.79 Å. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. The Se(1)-Se(2) bond length is 1.22 Å. The Se(1)-Se(3) bond length is 0.97 Å. Both Se(1)-Se(1) bond lengths are 0.21 Å. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to three equivalent Se(1) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Ge(2), one Se(1), and one Se(5) atom. The Se(3)-Se(5) bond length is 2.10 Å. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Ge(1), one Se(6), and two equivalent Se(5) atoms. The Se(4)-Se(6) bond length is 1.31 Å. There is one shorter (2.73 Å) and one longer (2.74 Å) Se(4)-Se(5) bond length. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Se(3) and two equivalent Se(4) atoms. In the sixth Se site, Se(6) is bonded in an L-shaped geometry to one Ge(1) and one Se(4) atom.