data_Na5Zr24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75
_cell_length_b   9.75
_cell_length_c   9.75
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Zr24
_chemical_formula_sum   'Na5 Zr24'
_cell_volume   713.44
_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  0.8  0.2  0.8  1.0
  Na  Na1  1  0.2  0.8  0.8  1.0
  Na  Na2  1  0.8  0.8  0.2  1.0
  Na  Na3  1  0.83  0.83  0.83  1.0
  Na  Na4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.26  0.74  0.37  1.0
  Zr  Zr6  1  0.74  0.26  0.37  1.0
  Zr  Zr7  1  0.26  0.26  0.89  1.0
  Zr  Zr8  1  0.37  0.37  0.26  1.0
  Zr  Zr9  1  0.26  0.89  0.26  1.0
  Zr  Zr10  1  0.37  0.26  0.37  1.0
  Zr  Zr11  1  0.74  0.37  0.26  1.0
  Zr  Zr12  1  0.26  0.37  0.74  1.0
  Zr  Zr13  1  0.37  0.74  0.26  1.0
  Zr  Zr14  1  0.37  0.26  0.74  1.0
  Zr  Zr15  1  0.26  0.37  0.37  1.0
  Zr  Zr16  1  0.89  0.26  0.26  1.0
  Zr  Zr17  1  0.61  0.39  0.3  1.0
  Zr  Zr18  1  0.39  0.61  0.3  1.0
  Zr  Zr19  1  0.24  0.24  0.33  1.0
  Zr  Zr20  1  0.39  0.39  0.96  1.0
  Zr  Zr21  1  0.24  0.33  0.24  1.0
  Zr  Zr22  1  0.39  0.96  0.39  1.0
  Zr  Zr23  1  0.39  0.3  0.61  1.0
  Zr  Zr24  1  0.61  0.3  0.39  1.0
  Zr  Zr25  1  0.3  0.39  0.61  1.0
  Zr  Zr26  1  0.3  0.61  0.39  1.0
  Zr  Zr27  1  0.96  0.39  0.39  1.0
  Zr  Zr28  1  0.33  0.24  0.24  1.0

data_Na5Zr24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.92
_cell_length_b   15.92
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na5Zr24
_chemical_formula_sum   'Na15 Zr72'
_cell_volume   2140.31
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.2  0.4  0.6  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Na  Na2  3  0.0  0.0  0.83  1.0
  Zr  Zr3  18  0.13  0.38  0.12  1.0
  Zr  Zr4  18  0.18  0.05  0.43  1.0
  Zr  Zr5  9  0.04  0.07  0.34  1.0
  Zr  Zr6  9  0.05  0.52  0.91  1.0
  Zr  Zr7  9  0.06  0.03  0.27  1.0
  Zr  Zr8  9  0.09  0.54  0.8  1.0

Na Na Na Na Na Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr
Na5Zr24 crystallizes in the trigonal R3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Zr(6), and two equivalent Zr(2) atoms. The Na(1)-Na(2) bond length is 3.81 Å. The Na(1)-Na(3) bond length is 3.72 Å. The Na(1)-Zr(6) bond length is 3.82 Å. Both Na(1)-Zr(2) bond lengths are 4.03 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Na(3) and three equivalent Na(1) atoms. The Na(2)-Na(3) bond length is 1.67 Å. In the third Na site, Na(3) is bonded in a 1-coordinate geometry to one Na(2) and three equivalent Na(1) atoms. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Zr(4), and one Zr(6) atom. The Zr(1)-Zr(1) bond length is 1.78 Å. The Zr(1)-Zr(2) bond length is 2.06 Å. The Zr(1)-Zr(4) bond length is 1.53 Å. The Zr(1)-Zr(6) bond length is 1.96 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to two equivalent Na(1), one Zr(6), and two equivalent Zr(1) atoms. The Zr(2)-Zr(6) bond length is 1.22 Å. In the third Zr site, Zr(3) is bonded in a 2-coordinate geometry to two equivalent Zr(4) and two equivalent Zr(5) atoms. Both Zr(3)-Zr(4) bond lengths are 2.19 Å. Both Zr(3)-Zr(5) bond lengths are 1.13 Å. In the fourth Zr site, Zr(4) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(3), and one Zr(4) atom. The Zr(4)-Zr(4) bond length is 1.40 Å. In the fifth Zr site, Zr(5) is bonded in a distorted water-like geometry to two equivalent Zr(3) atoms. In the sixth Zr site, Zr(6) is bonded in a single-bond geometry to one Na(1), one Zr(2), and two equivalent Zr(1) atoms.