data_CuSiAgS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiAgS
_chemical_formula_sum   'Cu1 Si1 Ag1 S1'
_cell_volume   65.88
_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
  Cu  Cu1  1  0.81  0.81  0.81  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.21  0.21  0.21  1.0
  S  S2  1  0.6  0.6  0.6  1.0

data_CuSiAgS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuSiAgS
_chemical_formula_sum   'Cu3 Si3 Ag3 S3'
_cell_volume   197.63
_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
  Si  Si0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.19  1.0
  Ag  Ag2  3  0.0  0.0  0.79  1.0
  S  S3  3  0.0  0.0  0.4  1.0

Cu Si Ag S
Cu Si Ag S 0 3 o o o 0 3 o + o 0 3 + o o 0 3 o o + 0 2 o + + 0 2 + o + 0 2 + + o 0 1 + + + 1 3 - - o 1 3 - o - 1 3 o - - 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 2 3 - o o 2 3 o - o 2 3 o o - 
AgCuSiS crystallizes in the trigonal R3m space group. Ag(1) is bonded in a 4-coordinate geometry to one Si(1) and three equivalent S(1) atoms. The Ag(1)-Si(1) bond length is 2.28 Å. All Ag(1)-S(1) bond lengths are 2.71 Å. Cu(1) is bonded in a 1-coordinate geometry to one Si(1) and four equivalent S(1) atoms. The Cu(1)-Si(1) bond length is 2.13 Å. There is one shorter (2.28 Å) and three longer (2.98 Å) Cu(1)-S(1) bond lengths. Si(1) is bonded in a 5-coordinate geometry to one Ag(1), one Cu(1), and three equivalent S(1) atoms. All Si(1)-S(1) bond lengths are 2.71 Å. S(1) is bonded in a 10-coordinate geometry to three equivalent Ag(1), four equivalent Cu(1), and three equivalent Si(1) atoms.