data_SrCu2GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.89
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   117.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2GeSe4
_chemical_formula_sum   'Sr2 Cu4 Ge2 Se8'
_cell_volume   391.01
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.45  0.0  0.08  1.0
  Sr  Sr1  1  0.0  0.0  0.08  1.0
  Cu  Cu2  1  0.86  0.39  0.72  1.0
  Cu  Cu3  1  0.03  0.61  0.72  1.0
  Cu  Cu4  1  0.41  0.61  0.72  1.0
  Cu  Cu5  1  0.48  0.39  0.72  1.0
  Ge  Ge6  1  0.17  0.4  0.72  1.0
  Ge  Ge7  1  0.72  0.6  0.72  1.0
  Se  Se8  1  0.17  0.57  0.65  1.0
  Se  Se9  1  0.72  0.43  0.65  1.0
  Se  Se10  1  0.27  0.23  0.76  1.0
  Se  Se11  1  0.62  0.77  0.76  1.0
  Se  Se12  1  0.06  0.23  0.76  1.0
  Se  Se13  1  0.83  0.77  0.76  1.0
  Se  Se14  1  0.72  0.14  0.09  1.0
  Se  Se15  1  0.17  0.86  0.09  1.0

data_SrCu2GeSe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2GeSe4
_chemical_formula_sum   'Sr2 Cu4 Ge2 Se8'
_cell_volume   391.01
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.0  0.08  0.0  1.0
  Sr  Sr1  1  0.0  0.08  0.45  1.0
  Cu  Cu2  1  0.39  0.72  0.48  1.0
  Cu  Cu3  1  0.39  0.72  0.86  1.0
  Cu  Cu4  1  0.61  0.72  0.03  1.0
  Cu  Cu5  1  0.61  0.72  0.41  1.0
  Ge  Ge6  1  0.4  0.72  0.17  1.0
  Ge  Ge7  1  0.6  0.72  0.72  1.0
  Se  Se8  1  0.14  0.09  0.72  1.0
  Se  Se9  1  0.23  0.76  0.06  1.0
  Se  Se10  1  0.23  0.76  0.27  1.0
  Se  Se11  1  0.43  0.65  0.72  1.0
  Se  Se12  1  0.57  0.65  0.17  1.0
  Se  Se13  1  0.77  0.76  0.62  1.0
  Se  Se14  1  0.77  0.76  0.83  1.0
  Se  Se15  1  0.86  0.09  0.17  1.0

Sr Sr Cu Cu Cu Cu Ge Ge Se Se Se Se Se Se Se Se
Sr Sr Cu Cu Cu Cu Ge Ge Se Se Se Se Se Se Se Se 0 4 o - - 0 11 o - - 0 14 o o o 1 15 o - o 1 14 - o o 2 9 o o o 3 8 o o o 4 5 o o o 6 12 o o o 6 10 o o o 6 8 o o o 7 9 o o o 7 11 o o o 7 13 o o o 7 14 o + + 9 14 o o o 11 14 o + + 13 14 o + + 
SrCu2GeSe4 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one Cu(3), one Cu(4), one Se(3), one Se(4), one Se(7), and one Se(8) atom. The Sr(1)-Cu(3) bond length is 2.50 Å. The Sr(1)-Cu(4) bond length is 3.68 Å. The Sr(1)-Se(3) bond length is 3.59 Å. The Sr(1)-Se(4) bond length is 2.69 Å. The Sr(1)-Se(7) bond length is 3.14 Å. The Sr(1)-Se(8) bond length is 3.15 Å. In the second Sr site, Sr(2) is bonded in a 1-coordinate geometry to one Se(7) and one Se(8) atom. The Sr(2)-Se(7) bond length is 3.14 Å. The Sr(2)-Se(8) bond length is 2.03 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one Se(2) atom. The Cu(1)-Se(2) bond length is 1.61 Å. In the second Cu site, Cu(2) is bonded in a 1-coordinate geometry to one Se(1) atom. The Cu(2)-Se(1) bond length is 1.54 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(4), one Se(1), and one Se(4) atom. The Cu(3)-Cu(4) bond length is 1.58 Å. The Cu(3)-Se(1) bond length is 2.71 Å. The Cu(3)-Se(4) bond length is 2.41 Å. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one Sr(1), one Cu(3), one Se(2), one Se(3), and one Se(4) atom. The Cu(4)-Se(2) bond length is 2.75 Å. The Cu(4)-Se(3) bond length is 2.49 Å. The Cu(4)-Se(4) bond length is 2.78 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), and one Se(5) atom. The Ge(1)-Se(1) bond length is 1.33 Å. The Ge(1)-Se(3) bond length is 1.63 Å. The Ge(1)-Se(5) bond length is 1.63 Å. In the second Ge site, Ge(2) is bonded in a 3-coordinate geometry to one Se(2), one Se(4), and one Se(6) atom. The Ge(2)-Se(2) bond length is 0.96 Å. The Ge(2)-Se(4) bond length is 1.49 Å. The Ge(2)-Se(6) bond length is 1.49 Å. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted L-shaped geometry to one Cu(2), one Cu(3), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(4), and one Ge(2) atom. In the third Se site, Se(3) is bonded in a 1-coordinate geometry to one Sr(1), one Cu(4), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Sr(1), one Cu(3), one Cu(4), one Ge(2), and one Se(7) atom. The Se(4)-Se(7) bond length is 2.59 Å. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Ge(1) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Ge(2) and one Se(7) atom. The Se(6)-Se(7) bond length is 2.59 Å. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Se(4), and one Se(6) atom. In the eighth Se site, Se(8) is bonded in a distorted single-bond geometry to one Sr(1) and one Sr(2) atom.