data_NaZr4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr4Sb
_chemical_formula_sum   'Na1 Zr4 Sb1'
_cell_volume   144.4
_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  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.12  0.12  0.21  1.0
  Zr  Zr3  1  0.12  0.21  0.12  1.0
  Zr  Zr4  1  0.21  0.12  0.12  1.0
  Zr  Zr5  1  0.21  0.21  0.21  1.0
  Sb  Sb1  1  0.08  0.08  0.08  1.0

data_NaZr4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   14.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaZr4Sb
_chemical_formula_sum   'Na3 Zr12 Sb3'
_cell_volume   433.19
_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  0.0  1.0
  Zr  Zr1  9  0.03  0.06  0.85  1.0
  Zr  Zr2  3  0.0  0.0  0.79  1.0
  Sb  Sb3  3  0.0  0.0  0.92  1.0

Na Zr Zr Zr Zr Sb
NaZr4Sb crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to three equivalent Zr(2) and one Sb(1) atom. All Na(1)-Zr(2) bond lengths are 3.86 Å. The Na(1)-Sb(1) bond length is 1.18 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Sb(1) atom. The Zr(1)-Zr(2) bond length is 0.87 Å. Both Zr(1)-Zr(1) bond lengths are 0.50 Å. The Zr(1)-Sb(1) bond length is 1.02 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Zr(1) atoms. Sb(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Zr(1) atoms.