data_Li2ErRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ErRe
_chemical_formula_sum   'Li2 Er1 Re1'
_cell_volume   65.11
_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  Li1  1  0.6  0.6  0.6  1.0
  Li  Li2  1  0.79  0.79  0.79  1.0
  Er  Er0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.19  0.19  0.19  1.0

data_Li2ErRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2ErRe
_chemical_formula_sum   'Li6 Er3 Re3'
_cell_volume   195.32
_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  0.21  1.0
  Li  Li1  3  0.0  0.0  0.4  1.0
  Er  Er2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.81  1.0

Li Li Er Re
Li Li Er Re 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o o o 1 3 o + + 1 3 + o + 1 3 + + o 1 2 + + + 2 3 o o o 
Li2ErRe crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one Li(2), three equivalent Er(1), and three equivalent Re(1) atoms. The Li(1)-Li(2) bond length is 2.13 Å. All Li(1)-Er(1) bond lengths are 2.72 Å. All Li(1)-Re(1) bond lengths are 2.72 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Li(1), one Er(1), and three equivalent Re(1) atoms. The Li(2)-Er(1) bond length is 2.33 Å. All Li(2)-Re(1) bond lengths are 2.72 Å. Er(1) is bonded in a 2-coordinate geometry to one Li(2), three equivalent Li(1), and one Re(1) atom. The Er(1)-Re(1) bond length is 2.13 Å. Re(1) is bonded in a 1-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Er(1) atom.