data_Li3CaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CaZr
_chemical_formula_sum   'Li3 Ca1 Zr1'
_cell_volume   117.11
_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  Li2  1  0.0  0.45  0.0  1.0
  Li  Li3  1  0.0  0.0  0.45  1.0
  Li  Li4  1  0.45  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.45  0.45  0.45  1.0

data_Li3CaZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3CaZr
_chemical_formula_sum   'Li9 Ca3 Zr3'
_cell_volume   351.34
_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  0.18  0.37  0.82  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.45  1.0

Li Li Li Ca Zr
Li3CaZr is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1) and three equivalent Zr(1) atoms. There is one shorter (2.18 Å) and one longer (2.71 Å) Li(1)-Ca(1) bond length. There is one shorter (3.09 Å) and two longer (3.48 Å) Li(1)-Zr(1) bond lengths. Ca(1) is bonded to six equivalent Li(1) atoms to form corner-sharing CaLi6 octahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent Li(1) atoms.