data_BaAg2GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   115.41
_cell_angle_beta   112.63
_cell_angle_gamma   100.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg2GeSe4
_chemical_formula_sum   'Ba1 Ag2 Ge1 Se4'
_cell_volume   222.15
_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
  Ba  Ba2  1  0.0  0.0  0.24  1.0
  Ag  Ag0  1  0.55  0.0  0.74  1.0
  Ag  Ag1  1  0.0  0.69  0.5  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Se  Se4  1  0.18  0.29  0.62  1.0
  Se  Se5  1  0.82  0.29  0.86  1.0
  Se  Se6  1  0.37  0.4  0.38  1.0
  Se  Se7  1  0.74  0.4  0.62  1.0

data_BaAg2GeSe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   100.73
_cell_angle_beta   112.63
_cell_angle_gamma   115.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg2GeSe4
_chemical_formula_sum   'Ba1 Ag2 Ge1 Se4'
_cell_volume   222.15
_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
  Ba  Ba0  1  0.24  0.24  0.24  1.0
  Ag  Ag1  1  0.5  0.5  0.82  1.0
  Ag  Ag2  1  0.74  0.19  0.74  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Se  Se4  1  0.38  0.01  0.98  1.0
  Se  Se5  1  0.62  0.43  0.33  1.0
  Se  Se6  1  0.62  0.89  0.22  1.0
  Se  Se7  1  0.86  0.05  0.58  1.0

Ba Ag Ag Ge Se Se Se Se
BaAg2GeSe4 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted bent 120 degrees geometry to one Ag(2), one Ge(1), one Se(1), and one Se(3) atom. The Ba(1)-Ag(2) bond length is 3.23 Å. The Ba(1)-Ge(1) bond length is 1.60 Å. The Ba(1)-Se(1) bond length is 2.02 Å. The Ba(1)-Se(3) bond length is 2.77 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a single-bond geometry to one Ag(2), one Se(2), and one Se(3) atom. The Ag(1)-Ag(2) bond length is 3.19 Å. The Ag(1)-Se(2) bond length is 1.92 Å. The Ag(1)-Se(3) bond length is 3.30 Å. In the second Ag site, Ag(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ag(1), one Ge(1), one Se(1), one Se(2), and one Se(4) atom. The Ag(2)-Ge(1) bond length is 3.06 Å. The Ag(2)-Se(1) bond length is 3.37 Å. The Ag(2)-Se(2) bond length is 3.42 Å. The Ag(2)-Se(4) bond length is 2.92 Å. Ge(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ag(2), and one Se(3) atom. The Ge(1)-Se(3) bond length is 2.54 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Ba(1), one Ag(2), and one Se(3) atom. The Se(1)-Se(3) bond length is 2.60 Å. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Ag(1), one Ag(2), and one Se(4) atom. The Se(2)-Se(4) bond length is 1.98 Å. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ag(1), one Ge(1), one Se(1), and one Se(4) atom. The Se(3)-Se(4) bond length is 2.37 Å. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Ag(2), one Se(2), and one Se(3) atom.