data_ZrAgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAgTe2
_chemical_formula_sum   'Zr1 Ag1 Te2'
_cell_volume   96.98
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.82  0.82  0.82  1.0
  Te  Te1  1  0.47  0.47  0.47  1.0
  Te  Te2  1  0.65  0.65  0.65  1.0

data_ZrAgTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrAgTe2
_chemical_formula_sum   'Zr3 Ag3 Te6'
_cell_volume   290.95
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Ag  Ag1  3  0.0  0.0  0.18  1.0
  Te  Te2  3  0.0  0.0  0.35  1.0
  Te  Te3  3  0.0  0.0  0.53  1.0

Zr Ag Te Te
Zr Ag Te Te 0 1 - - - 1 3 o o o 2 3 o o o 
ZrAgTe2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to one Ag(1), three equivalent Te(1), and three equivalent Te(2) atoms. The Zr(1)-Ag(1) bond length is 2.23 Å. All Zr(1)-Te(1) bond lengths are 3.44 Å. All Zr(1)-Te(2) bond lengths are 2.99 Å. Ag(1) is bonded in a distorted linear geometry to one Zr(1), one Te(2), and three equivalent Te(1) atoms. The Ag(1)-Te(2) bond length is 2.23 Å. All Ag(1)-Te(1) bond lengths are 2.99 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Zr(1), three equivalent Ag(1), and one Te(2) atom to form distorted TeZr3Ag3Te hexagonal pyramids that share corners with three equivalent Te(2)Zr3AgTe trigonal bipyramids, edges with six equivalent Te(1)Zr3Ag3Te hexagonal pyramids, and faces with three equivalent Te(2)Zr3AgTe trigonal bipyramids. The Te(1)-Te(2) bond length is 2.23 Å. In the second Te site, Te(2) is bonded to three equivalent Zr(1), one Ag(1), and one Te(1) atom to form distorted TeZr3AgTe trigonal bipyramids that share corners with three equivalent Te(1)Zr3Ag3Te hexagonal pyramids, corners with six equivalent Te(2)Zr3AgTe trigonal bipyramids, and faces with three equivalent Te(1)Zr3Ag3Te hexagonal pyramids.