data_AgSnSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgSnSeS
_chemical_formula_sum   'Ag1 Sn1 Se1 S1'
_cell_volume   84.04
_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
  Ag  Ag0  1  0.48  0.48  0.48  1.0
  Sn  Sn3  1  0.21  0.21  0.21  1.0
  Se  Se2  1  0.74  0.74  0.74  1.0
  S  S1  1  0.0  0.0  0.0  1.0

data_AgSnSeS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AgSnSeS
_chemical_formula_sum   'Ag3 Sn3 Se3 S3'
_cell_volume   252.12
_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
  Ag  Ag0  3  0.0  0.0  0.52  1.0
  Sn  Sn1  3  0.0  0.0  0.79  1.0
  Se  Se2  3  0.0  0.0  0.26  1.0
  S  S3  3  0.0  0.0  0.0  1.0

Ag Sn Se S
Ag Sn Se S 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
AgSnSeS crystallizes in the trigonal R3m space group. Ag(1) is bonded in a 8-coordinate geometry to four equivalent Sn(1) and four equivalent Se(1) atoms. There are three shorter (2.97 Å) and one longer (3.15 Å) Ag(1)-Sn(1) bond length. There are three shorter (2.97 Å) and one longer (3.15 Å) Ag(1)-Se(1) bond length. Sn(1) is bonded in a distorted single-bond geometry to four equivalent Ag(1) and one S(1) atom. The Sn(1)-S(1) bond length is 2.59 Å. Se(1) is bonded to four equivalent Ag(1) atoms to form distorted corner-sharing SeAg4 tetrahedra. S(1) is bonded in a single-bond geometry to one Sn(1) atom.