data_Na2TiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiZn
_chemical_formula_sum   'Na2 Ti1 Zn1'
_cell_volume   83.62
_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
  Na  Na1  1  0.21  0.21  0.21  1.0
  Ti  Ti2  1  0.47  0.47  0.47  1.0
  Zn  Zn3  1  0.74  0.74  0.74  1.0

data_Na2TiZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2TiZn
_chemical_formula_sum   'Na6 Ti3 Zn3'
_cell_volume   250.86
_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
  Na  Na1  3  0.0  0.0  0.79  1.0
  Ti  Ti2  3  0.0  0.0  0.53  1.0
  Zn  Zn3  3  0.0  0.0  0.26  1.0

Na Na Ti Zn
Na2TiZn crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to four equivalent Na(2), three equivalent Ti(1), and four equivalent Zn(1) atoms. There is one shorter (2.48 Å) and three longer (3.22 Å) Na(1)-Na(2) bond lengths. All Na(1)-Ti(1) bond lengths are 3.28 Å. There are three shorter (2.95 Å) and one longer (3.18 Å) Na(1)-Zn(1) bond length. In the second Na site, Na(2) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Ti(1), and three equivalent Zn(1) atoms. There are three shorter (2.95 Å) and one longer (3.18 Å) Na(2)-Ti(1) bond length. All Na(2)-Zn(1) bond lengths are 3.28 Å. Ti(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and four equivalent Zn(1) atoms. There are three shorter (2.95 Å) and one longer (3.18 Å) Ti(1)-Zn(1) bond length. Zn(1) is bonded in a 11-coordinate geometry to three equivalent Na(2), four equivalent Na(1), and four equivalent Ti(1) atoms.