data_LiLaY4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaY4
_chemical_formula_sum   'Li1 La1 Y4'
_cell_volume   209.89
_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
  La  La0  1  0.08  0.08  0.08  1.0
  Y  Y2  1  0.89  0.89  0.55  1.0
  Y  Y3  1  0.89  0.55  0.89  1.0
  Y  Y4  1  0.55  0.89  0.89  1.0
  Y  Y5  1  0.55  0.55  0.55  1.0

data_LiLaY4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   16.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiLaY4
_chemical_formula_sum   'Li3 La3 Y12'
_cell_volume   629.66
_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
  La  La1  3  0.0  0.0  0.92  1.0
  Y  Y2  9  0.22  0.44  0.89  1.0
  Y  Y3  3  0.0  0.0  0.45  1.0

Li La Y Y Y Y
Li La Y Y Y Y 0 1 o o o 0 5 o - - 0 5 - o - 0 5 - - o 1 2 - - o 1 3 - o - 1 4 o - - 1 5 o o - 1 5 o - o 1 5 - o o 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
LiLaY4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one La(1) atom. The Li(1)-La(1) bond length is 1.23 Å. La(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Y(1) atoms. All La(1)-Y(1) bond lengths are 2.58 Å. There are two inequivalent Y sites. In the first Y site, Y(2) is bonded in a 9-coordinate geometry to nine equivalent Y(1) atoms. There are six shorter (3.80 Å) and three longer (3.96 Å) Y(2)-Y(1) bond lengths. In the second Y site, Y(1) is bonded in a 3-coordinate geometry to one La(1), two equivalent Y(1), and three equivalent Y(2) atoms. Both Y(1)-Y(1) bond lengths are 2.29 Å.