data_NaZr2Bi
_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   NaZr2Bi
_chemical_formula_sum   'Na1 Zr2 Bi1'
_cell_volume   98.93
_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  Na1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.84  0.84  0.84  1.0
  Zr  Zr3  1  0.67  0.67  0.67  1.0
  Bi  Bi0  1  0.51  0.51  0.51  1.0

data_NaZr2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaZr2Bi
_chemical_formula_sum   'Na3 Zr6 Bi3'
_cell_volume   296.79
_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  0.16  1.0
  Zr  Zr2  3  0.0  0.0  0.33  1.0
  Bi  Bi3  3  0.0  0.0  0.49  1.0

Na Zr Zr Bi
NaZr2Bi crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. The Na(1)-Zr(1) bond length is 2.09 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Na(1), one Zr(2), and three equivalent Bi(1) atoms to form distorted corner-sharing ZrNaZrBi3 trigonal bipyramids. The Zr(1)-Zr(2) bond length is 2.09 Å. All Zr(1)-Bi(1) bond lengths are 3.00 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Bi(1) atom. The Zr(2)-Bi(1) bond length is 2.09 Å. Bi(1) is bonded in a distorted single-bond geometry to one Zr(2) and three equivalent Zr(1) atoms.