data_LiZr2Te
_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   LiZr2Te
_chemical_formula_sum   'Li1 Zr2 Te1'
_cell_volume   84.12
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.48  0.48  0.48  1.0
  Zr  Zr3  1  0.74  0.74  0.74  1.0
  Te  Te1  1  0.22  0.22  0.22  1.0

data_LiZr2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiZr2Te
_chemical_formula_sum   'Li3 Zr6 Te3'
_cell_volume   252.35
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.26  1.0
  Zr  Zr2  3  0.0  0.0  0.52  1.0
  Te  Te3  3  0.0  0.0  0.78  1.0

Li Zr Zr Te
LiZr2Te crystallizes in the trigonal R3m space group. Li(1) is bonded in a 1-coordinate geometry to four equivalent Zr(2) and one Te(1) atom. There are three shorter (2.97 Å) and one longer (3.15 Å) Li(1)-Zr(2) bond length. The Li(1)-Te(1) bond length is 2.61 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Zr(2) and four equivalent Te(1) atoms. There are three shorter (2.97 Å) and one longer (3.15 Å) Zr(1)-Zr(2) bond length. There are three shorter (2.97 Å) and one longer (3.15 Å) Zr(1)-Te(1) bond length. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to four equivalent Li(1), four equivalent Zr(1), and six equivalent Te(1) atoms. There are three shorter (3.33 Å) and three longer (3.64 Å) Zr(2)-Te(1) bond lengths. Te(1) is bonded in a 1-coordinate geometry to one Li(1), four equivalent Zr(1), and six equivalent Zr(2) atoms.