data_NaZrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrSb2
_chemical_formula_sum   'Na1 Zr1 Sb2'
_cell_volume   98.8
_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  Zr3  1  0.83  0.83  0.83  1.0
  Sb  Sb1  1  0.67  0.67  0.67  1.0
  Sb  Sb2  1  0.5  0.5  0.5  1.0

data_NaZrSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaZrSb2
_chemical_formula_sum   'Na3 Zr3 Sb6'
_cell_volume   296.41
_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  3  0.0  0.0  0.17  1.0
  Sb  Sb2  3  0.0  0.0  0.33  1.0
  Sb  Sb3  3  0.0  0.0  0.5  1.0

Na Zr Sb Sb
NaZrSb2 crystallizes in the trigonal R3m space group. Na(1) is bonded to one Zr(1), three equivalent Sb(1), and three equivalent Sb(2) atoms to form distorted NaZrSb6 trigonal pyramids that share corners with three equivalent Zr(1)NaSb4 trigonal bipyramids, corners with four equivalent Sb(1)Na3ZrSb trigonal bipyramids, edges with three equivalent Sb(2)Na3Zr3Sb trigonal pyramids, edges with six equivalent Na(1)ZrSb6 trigonal pyramids, and faces with three equivalent Zr(1)NaSb4 trigonal bipyramids. The Na(1)-Zr(1) bond length is 2.10 Å. All Na(1)-Sb(1) bond lengths are 3.00 Å. All Na(1)-Sb(2) bond lengths are 3.70 Å. Zr(1) is bonded to one Na(1), one Sb(1), and three equivalent Sb(2) atoms to form distorted ZrNaSb4 trigonal bipyramids that share corners with six equivalent Zr(1)NaSb4 trigonal bipyramids, corners with three equivalent Na(1)ZrSb6 trigonal pyramids, corners with four equivalent Sb(2)Na3Zr3Sb trigonal pyramids, edges with three equivalent Sb(1)Na3ZrSb trigonal bipyramids, and faces with three equivalent Na(1)ZrSb6 trigonal pyramids. The Zr(1)-Sb(1) bond length is 2.10 Å. All Zr(1)-Sb(2) bond lengths are 3.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Na(1), one Zr(1), and one Sb(2) atom to form distorted SbNa3ZrSb trigonal bipyramids that share corners with six equivalent Sb(1)Na3ZrSb trigonal bipyramids, corners with three equivalent Sb(2)Na3Zr3Sb trigonal pyramids, corners with four equivalent Na(1)ZrSb6 trigonal pyramids, edges with three equivalent Zr(1)NaSb4 trigonal bipyramids, and faces with three equivalent Sb(2)Na3Zr3Sb trigonal pyramids. The Sb(1)-Sb(2) bond length is 2.10 Å. In the second Sb site, Sb(2) is bonded to three equivalent Na(1), three equivalent Zr(1), and one Sb(1) atom to form distorted SbNa3Zr3Sb trigonal pyramids that share corners with three equivalent Sb(1)Na3ZrSb trigonal bipyramids, corners with four equivalent Zr(1)NaSb4 trigonal bipyramids, edges with three equivalent Na(1)ZrSb6 trigonal pyramids, edges with six equivalent Sb(2)Na3Zr3Sb trigonal pyramids, and faces with three equivalent Sb(1)Na3ZrSb trigonal bipyramids.