data_NaZn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn2Bi
_chemical_formula_sum   'Na1 Zn2 Bi1'
_cell_volume   90.95
_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
  Zn  Zn2  1  0.78  0.78  0.78  1.0
  Zn  Zn3  1  0.57  0.57  0.57  1.0
  Bi  Bi0  1  0.35  0.35  0.35  1.0

data_NaZn2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaZn2Bi
_chemical_formula_sum   'Na3 Zn6 Bi3'
_cell_volume   272.85
_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
  Zn  Zn1  3  0.0  0.0  0.22  1.0
  Zn  Zn2  3  0.0  0.0  0.43  1.0
  Bi  Bi3  3  0.0  0.0  0.65  1.0

Na Zn Zn Bi
NaZn2Bi crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to three equivalent Zn(2), four equivalent Zn(1), and three equivalent Bi(1) atoms. All Na(1)-Zn(2) bond lengths are 3.15 Å. There is one shorter (2.66 Å) and three longer (3.26 Å) Na(1)-Zn(1) bond lengths. All Na(1)-Bi(1) bond lengths are 2.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to four equivalent Na(1), one Zn(2), and three equivalent Bi(1) atoms. The Zn(1)-Zn(2) bond length is 2.66 Å. All Zn(1)-Bi(1) bond lengths are 3.15 Å. In the second Zn site, Zn(2) is bonded in a 8-coordinate geometry to three equivalent Na(1), one Zn(1), and four equivalent Bi(1) atoms. There is one shorter (2.66 Å) and three longer (3.26 Å) Zn(2)-Bi(1) bond lengths. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), three equivalent Zn(1), and four equivalent Zn(2) atoms.