data_LaZr2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Te
_chemical_formula_sum   'La1 Zr2 Te1'
_cell_volume   103.34
_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
  La  La0  1  0.59  0.59  0.59  1.0
  Zr  Zr2  1  0.86  0.86  0.86  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.72  0.72  0.72  1.0

data_LaZr2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZr2Te
_chemical_formula_sum   'La3 Zr6 Te3'
_cell_volume   310.03
_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
  La  La0  3  0.0  0.0  0.41  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.14  1.0
  Te  Te3  3  0.0  0.0  0.28  1.0

La Zr Zr Te
LaZr2Te crystallizes in the trigonal R3m space group. La(1) is bonded in a single-bond geometry to one Te(1) atom. The La(1)-Te(1) bond length is 1.78 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2) and one Te(1) atom. The Zr(1)-Zr(2) bond length is 1.78 Å. The Zr(1)-Te(1) bond length is 1.78 Å. In the second Zr site, Zr(2) is bonded to one Zr(1) and three equivalent Te(1) atoms to form distorted corner-sharing ZrZrTe3 tetrahedra. All Zr(2)-Te(1) bond lengths are 3.13 Å. Te(1) is bonded in a linear geometry to one La(1), one Zr(1), and three equivalent Zr(2) atoms.