data_LaNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiTe2
_chemical_formula_sum   'La1 Ni1 Te2'
_cell_volume   102.31
_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  0.86  0.86  0.86  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.57  0.57  0.57  1.0
  Te  Te3  1  0.71  0.71  0.71  1.0

data_LaNiTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaNiTe2
_chemical_formula_sum   'La3 Ni3 Te6'
_cell_volume   306.94
_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  0.14  1.0
  Ni  Ni1  3  0.0  0.0  1.0  1.0
  Te  Te2  3  0.0  0.0  0.29  1.0
  Te  Te3  3  0.0  0.0  0.43  1.0

La Ni Te Te
La Ni Te Te 0 3 o o o 0 1 + + + 2 3 o o o 
LaNiTe2 crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted linear geometry to one Ni(1), one Te(2), and three equivalent Te(1) atoms. The La(1)-Ni(1) bond length is 1.85 Å. The La(1)-Te(2) bond length is 1.85 Å. All La(1)-Te(1) bond lengths are 3.09 Å. Ni(1) is bonded in a single-bond geometry to one La(1) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent La(1) and one Te(2) atom to form distorted corner-sharing TeLa3Te tetrahedra. The Te(1)-Te(2) bond length is 1.85 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one La(1) and one Te(1) atom.