data_Ti3Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Zn3N
_chemical_formula_sum   'Ti12 Zn12 N4'
_cell_volume   377.68
_cell_formula_units_Z   4
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
  Ti  Ti4  1  0.74  0.74  0.42  1.0
  Ti  Ti5  1  0.74  0.06  0.74  1.0
  Ti  Ti6  1  0.42  0.74  0.74  1.0
  Ti  Ti7  1  0.87  0.92  0.87  1.0
  Ti  Ti8  1  0.87  0.87  0.81  1.0
  Ti  Ti9  1  0.81  0.87  0.87  1.0
  Ti  Ti10  1  0.06  0.74  0.74  1.0
  Ti  Ti11  1  0.74  0.74  0.06  1.0
  Ti  Ti12  1  0.74  0.42  0.74  1.0
  Ti  Ti13  1  0.92  0.87  0.87  1.0
  Ti  Ti14  1  0.87  0.87  0.92  1.0
  Ti  Ti15  1  0.87  0.81  0.87  1.0
  Zn  Zn16  1  0.17  0.3  0.3  1.0
  Zn  Zn17  1  0.3  0.3  0.17  1.0
  Zn  Zn18  1  0.17  0.17  0.17  1.0
  Zn  Zn19  1  0.71  0.76  0.71  1.0
  Zn  Zn20  1  0.58  0.58  0.58  1.0
  Zn  Zn21  1  0.63  0.63  0.58  1.0
  Zn  Zn22  1  0.58  0.63  0.63  1.0
  Zn  Zn23  1  0.3  0.17  0.3  1.0
  Zn  Zn24  1  0.76  0.76  0.76  1.0
  Zn  Zn25  1  0.71  0.71  0.76  1.0
  Zn  Zn26  1  0.76  0.71  0.71  1.0
  Zn  Zn27  1  0.63  0.58  0.63  1.0
  N  N0  1  0.3  0.43  0.3  1.0
  N  N1  1  0.43  0.3  0.3  1.0
  N  N2  1  0.3  0.3  0.43  1.0
  N  N3  1  0.43  0.43  0.43  1.0

data_Ti3Zn3N
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   19.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti3Zn3N
_chemical_formula_sum   'Ti36 Zn36 N12'
_cell_volume   1133.03
_cell_formula_units_Z   12
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
  Ti  Ti0  9  0.02  0.04  0.11  1.0
  Ti  Ti1  9  0.04  0.02  0.15  1.0
  Ti  Ti2  9  0.11  0.21  0.16  1.0
  Ti  Ti3  9  0.21  0.11  0.37  1.0
  Zn  Zn4  9  0.02  0.03  0.27  1.0
  Zn  Zn5  9  0.03  0.02  0.39  1.0
  Zn  Zn6  9  0.09  0.04  0.74  1.0
  Zn  Zn7  3  0.0  0.0  0.24  1.0
  Zn  Zn8  3  0.0  0.0  0.42  1.0
  Zn  Zn9  3  0.0  0.0  0.83  1.0
  N  N10  9  0.04  0.09  0.65  1.0
  N  N11  3  0.0  0.0  0.57  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn N N N N
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn N N N N 0 23 o o o 0 18 o o o 0 17 o o o 1 5 o - o 1 4 o - o 1 3 o - o 2 23 o o o 2 18 o o o 2 17 o o o 3 10 o o o 3 9 o o o 4 11 o o o 4 5 o o o 4 6 + o o 5 11 o o o 5 7 o o + 6 11 - o o 6 9 - o o 7 11 o o - 7 10 o o - 8 23 o o o 8 18 o o o 8 17 o o o 9 10 o o o 12 19 o o o 12 13 o o o 12 14 o o o 13 19 o o o 13 14 o o o 14 19 o o o 15 21 o o o 15 22 o o o 15 20 o o o 16 23 o o o 16 18 o o o 16 17 o o o 17 23 o o o 17 18 o o o 18 23 o o o 20 22 o o o 20 21 o o o 21 22 o o o 24 26 o o o 24 25 o o o 24 27 o o o 25 26 o o o 25 27 o o o 26 27 o o o 