data_Li4YZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4YZr
_chemical_formula_sum   'Li4 Y1 Zr1'
_cell_volume   126.12
_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  1.0  1.0  0.96  1.0
  Li  Li1  1  1.0  0.96  1.0  1.0
  Li  Li2  1  0.96  1.0  1.0  1.0
  Li  Li3  1  0.96  0.96  0.96  1.0
  Y  Y4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.99  0.99  0.99  1.0

data_Li4YZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   13.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4YZr
_chemical_formula_sum   'Li12 Y3 Zr3'
_cell_volume   378.36
_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  9  0.02  0.01  0.01  1.0
  Li  Li1  3  0.0  0.0  0.04  1.0
  Y  Y2  3  0.0  0.0  0.0  1.0
  Zr  Zr3  3  0.0  0.0  0.01  1.0

Li Li Li Li Y Zr
Li4YZr is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Li4YZr clusters. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Li(2) and one Zr(1) atom. The Li(1)-Li(2) bond length is 0.36 Å. The Li(1)-Zr(1) bond length is 0.13 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent Li(1) atoms. Y(1) is bonded in a single-bond geometry to one Zr(1) atom. The Y(1)-Zr(1) bond length is 0.14 Å. Zr(1) is bonded in a tetrahedral geometry to three equivalent Li(1) and one Y(1) atom.