data_LiY4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY4Ge
_chemical_formula_sum   'Li1 Y4 Ge1'
_cell_volume   179.21
_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  0.0  0.0  0.0  1.0
  Y  Y2  1  0.59  0.59  0.36  1.0
  Y  Y3  1  0.59  0.36  0.59  1.0
  Y  Y4  1  0.36  0.59  0.59  1.0
  Y  Y5  1  0.36  0.36  0.36  1.0
  Ge  Ge0  1  0.71  0.71  0.71  1.0

data_LiY4Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   15.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiY4Ge
_chemical_formula_sum   'Li3 Y12 Ge3'
_cell_volume   537.63
_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
  Y  Y1  9  0.15  0.07  0.49  1.0
  Y  Y2  3  0.0  0.0  0.64  1.0
  Ge  Ge3  3  0.0  0.0  0.29  1.0

Li Y Y Y Y Ge
Li Y Y Y Y Ge 0 1 - - o 0 1 - o o 0 1 o - o 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 2 - o - 0 2 - o o 0 2 o o - 0 4 - o o 0 4 o - o 0 4 o o - 0 3 o - - 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 1 5 o o - 2 3 o o o 2 4 o o o 2 5 o o o 2 5 o - o 3 4 o o o 3 5 o o o 3 5 - o o 4 5 o o - 4 5 o - o 4 5 - o o 
LiY4Ge crystallizes in the trigonal R3m space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Y(2) atoms. All Li(1)-Y(1) bond lengths are 3.71 Å. All Li(1)-Y(2) bond lengths are 3.68 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to one Li(1), one Y(2), two equivalent Y(1), and two equivalent Ge(1) atoms. The Y(1)-Y(2) bond length is 2.45 Å. Both Y(1)-Y(1) bond lengths are 1.41 Å. There is one shorter (3.21 Å) and one longer (3.51 Å) Y(1)-Ge(1) bond length. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Y(1), and three equivalent Ge(1) atoms. All Y(2)-Ge(1) bond lengths are 3.66 Å. Ge(1) is bonded in a 9-coordinate geometry to three equivalent Y(2) and six equivalent Y(1) atoms.