data_LiTm2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTm2Te
_chemical_formula_sum   'Li1 Tm2 Te1'
_cell_volume   98.35
_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
  Tm  Tm2  1  0.5  0.5  0.5  1.0
  Tm  Tm3  1  0.83  0.83  0.83  1.0
  Te  Te1  1  0.66  0.66  0.66  1.0

data_LiTm2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTm2Te
_chemical_formula_sum   'Li3 Tm6 Te3'
_cell_volume   295.05
_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
  Tm  Tm1  3  0.0  0.0  0.17  1.0
  Tm  Tm2  3  0.0  0.0  0.5  1.0
  Te  Te3  3  0.0  0.0  0.34  1.0

Li Tm Tm Te
Li Tm Tm Te 0 2 - - - 1 3 o o o 2 3 o o o 
LiTm2Te crystallizes in the trigonal R3m space group. Li(1) is bonded to one Tm(2) and three equivalent Te(1) atoms to form distorted LiTmTe3 trigonal pyramids that share  a cornercorner with one Te(1)Li3Tm2 trigonal bipyramid and corners with six equivalent Li(1)TmTe3 trigonal pyramids. The Li(1)-Tm(2) bond length is 2.13 Å. All Li(1)-Te(1) bond lengths are 2.99 Å. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a single-bond geometry to one Te(1) atom. The Tm(1)-Te(1) bond length is 2.13 Å. In the second Tm site, Tm(2) is bonded in a distorted linear geometry to one Li(1) and one Te(1) atom. The Tm(2)-Te(1) bond length is 2.13 Å. Te(1) is bonded to three equivalent Li(1), one Tm(1), and one Tm(2) atom to form distorted TeLi3Tm2 trigonal bipyramids that share corners with six equivalent Te(1)Li3Tm2 trigonal bipyramids and  a cornercorner with one Li(1)TmTe3 trigonal pyramid.