data_NaLiZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiZrCu
_chemical_formula_sum   'Na1 Li1 Zr1 Cu1'
_cell_volume   72.98
_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
  Na  Na2  1  0.32  0.32  0.32  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.66  0.66  0.66  1.0
  Cu  Cu0  1  0.98  0.98  0.98  1.0

data_NaLiZrCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLiZrCu
_chemical_formula_sum   'Na3 Li3 Zr3 Cu3'
_cell_volume   218.94
_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
  Na  Na0  3  0.0  0.0  0.68  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.34  1.0
  Cu  Cu3  3  0.0  0.0  0.02  1.0

Na Li Zr Cu
NaLiZrCu crystallizes in the trigonal R3m space group. Na(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), four equivalent Zr(1), and three equivalent Cu(1) atoms. There are three shorter (2.71 Å) and one longer (3.64 Å) Na(1)-Li(1) bond length. There are three shorter (2.71 Å) and one longer (3.92 Å) Na(1)-Zr(1) bond length. All Na(1)-Cu(1) bond lengths are 2.71 Å. Li(1) is bonded in a single-bond geometry to four equivalent Na(1), three equivalent Zr(1), and one Cu(1) atom. All Li(1)-Zr(1) bond lengths are 2.71 Å. The Li(1)-Cu(1) bond length is 0.28 Å. Zr(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Li(1), and four equivalent Cu(1) atoms. There are three shorter (2.71 Å) and one longer (3.64 Å) Zr(1)-Cu(1) bond length. Cu(1) is bonded in a single-bond geometry to three equivalent Na(1), one Li(1), and four equivalent Zr(1) atoms.