data_VAg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAg2Se
_chemical_formula_sum   'V1 Ag2 Se1'
_cell_volume   73.0
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.66  0.66  0.66  1.0
  Ag  Ag1  1  0.32  0.32  0.32  1.0
  Se  Se2  1  0.98  0.98  0.98  1.0

data_VAg2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VAg2Se
_chemical_formula_sum   'V3 Ag6 Se3'
_cell_volume   218.99
_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
  V  V0  3  0.0  0.0  0.0  1.0
  Ag  Ag1  3  0.0  0.0  0.34  1.0
  Ag  Ag2  3  0.0  0.0  0.68  1.0
  Se  Se3  3  0.0  0.0  0.02  1.0

V Ag Ag Se
VAg2Se crystallizes in the trigonal R3m space group. V(1) is bonded in a single-bond geometry to three equivalent Ag(1), four equivalent Ag(2), and one Se(1) atom. All V(1)-Ag(1) bond lengths are 2.71 Å. There are three shorter (2.71 Å) and one longer (3.64 Å) V(1)-Ag(2) bond length. The V(1)-Se(1) bond length is 0.28 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a q6 geometry to three equivalent V(1), three equivalent Ag(2), and three equivalent Se(1) atoms. All Ag(1)-Ag(2) bond lengths are 2.71 Å. All Ag(1)-Se(1) bond lengths are 2.71 Å. In the second Ag site, Ag(2) is bonded in a distorted q6 geometry to four equivalent V(1), three equivalent Ag(1), and three equivalent Se(1) atoms. All Ag(2)-Se(1) bond lengths are 2.71 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one V(1), three equivalent Ag(1), and three equivalent Ag(2) atoms. The Se(1)-V(1) bond length is 0.28 Å. All Se(1)-Ag(1) bond lengths are 2.71 Å. All Se(1)-Ag(2) bond lengths are 2.71 Å. In the second Se site, Se(1) is bonded in a single-bond geometry to one V(1), three equivalent Ag(1), and three equivalent Ag(2) atoms. In the third Se site, Se(1) is bonded in a single-bond geometry to one V(1), three equivalent Ag(1), and three equivalent Ag(2) atoms. The Se(1)-V(1) bond length is 0.28 Å. All Se(1)-Ag(1) bond lengths are 2.71 Å. All Se(1)-Ag(2) bond lengths are 2.71 Å.