data_Li3CaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CaZn
_chemical_formula_sum   'Li3 Ca1 Zn1'
_cell_volume   120.58
_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  Li2  1  0.47  0.0  0.47  1.0
  Li  Li3  1  0.47  0.47  0.0  1.0
  Li  Li4  1  0.0  0.47  0.47  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zn  Zn0  1  0.47  0.47  0.47  1.0

data_Li3CaZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3CaZn
_chemical_formula_sum   'Li9 Ca3 Zn3'
_cell_volume   361.75
_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  0.51  0.98  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Zn  Zn2  3  0.0  0.0  0.47  1.0

Li Li Li Ca Zn
Li3CaZn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Zn(1) atoms. There are a spread of Li(1)-Ca(1) bond distances ranging from 3.29-3.70 Å. There is one shorter (2.32 Å) and one longer (2.62 Å) Li(1)-Zn(1) bond length. Ca(1) is bonded to twelve equivalent Li(1) atoms to form CaLi12 cuboctahedra that share corners with twelve equivalent Ca(1)Li12 cuboctahedra, faces with six equivalent Ca(1)Li12 cuboctahedra, and faces with eight equivalent Zn(1)Li6 octahedra. Zn(1) is bonded to six equivalent Li(1) atoms to form ZnLi6 octahedra that share corners with six equivalent Zn(1)Li6 octahedra and faces with eight equivalent Ca(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted.