data_AgTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgTeSe2
_chemical_formula_sum   'Ag1 Te1 Se2'
_cell_volume   88.66
_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  0.0  0.0  0.0  1.0
  Te  Te3  1  0.54  0.54  0.54  1.0
  Se  Se1  1  0.31  0.31  0.31  1.0
  Se  Se2  1  0.77  0.77  0.77  1.0

data_AgTeSe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AgTeSe2
_chemical_formula_sum   'Ag3 Te3 Se6'
_cell_volume   265.98
_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  0.0  1.0
  Te  Te1  3  0.0  0.0  0.46  1.0
  Se  Se2  3  0.0  0.0  0.23  1.0
  Se  Se3  3  0.0  0.0  0.69  1.0

Ag Te Se Se
AgTeSe2 is Heusler structured and crystallizes in the trigonal R3m space group. Ag(1) is bonded in a 10-coordinate geometry to three equivalent Te(1), three equivalent Se(1), and four equivalent Se(2) atoms. All Ag(1)-Te(1) bond lengths are 3.29 Å. All Ag(1)-Se(1) bond lengths are 2.91 Å. There is one shorter (2.83 Å) and three longer (3.15 Å) Ag(1)-Se(2) bond lengths. Te(1) is bonded in a 11-coordinate geometry to three equivalent Ag(1), four equivalent Se(1), and four equivalent Se(2) atoms. There is one shorter (2.83 Å) and three longer (3.15 Å) Te(1)-Se(1) bond lengths. There is one shorter (2.83 Å) and three longer (3.15 Å) Te(1)-Se(2) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ag(1) and four equivalent Te(1) atoms to form a mixture of distorted corner and edge-sharing SeAg3Te4 hexagonal pyramids. In the second Se site, Se(2) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Te(1) atoms.