data_Ti3Zn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18
_cell_length_b   8.18
_cell_length_c   8.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Zn3C
_chemical_formula_sum   'Ti12 Zn12 C4'
_cell_volume   386.79
_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  0.45  0.78  0.78  1.0
  Ti  Ti5  1  0.78  0.78  0.45  1.0
  Ti  Ti6  1  0.78  0.12  0.78  1.0
  Ti  Ti7  1  0.89  0.01  0.89  1.0
  Ti  Ti8  1  0.89  0.89  0.77  1.0
  Ti  Ti9  1  0.77  0.89  0.89  1.0
  Ti  Ti10  1  0.12  0.78  0.78  1.0
  Ti  Ti11  1  0.78  0.78  0.12  1.0
  Ti  Ti12  1  0.78  0.45  0.78  1.0
  Ti  Ti13  1  0.01  0.89  0.89  1.0
  Ti  Ti14  1  0.89  0.89  0.01  1.0
  Ti  Ti15  1  0.89  0.77  0.89  1.0
  Zn  Zn16  1  0.34  0.34  0.23  1.0
  Zn  Zn17  1  0.23  0.34  0.34  1.0
  Zn  Zn18  1  0.23  0.23  0.23  1.0
  Zn  Zn19  1  0.77  0.8  0.77  1.0
  Zn  Zn20  1  0.66  0.66  0.66  1.0
  Zn  Zn21  1  0.69  0.69  0.66  1.0
  Zn  Zn22  1  0.66  0.69  0.69  1.0
  Zn  Zn23  1  0.34  0.23  0.34  1.0
  Zn  Zn24  1  0.8  0.77  0.77  1.0
  Zn  Zn25  1  0.8  0.8  0.8  1.0
  Zn  Zn26  1  0.77  0.77  0.8  1.0
  Zn  Zn27  1  0.69  0.66  0.69  1.0
  C  C0  1  0.34  0.45  0.34  1.0
  C  C1  1  0.45  0.34  0.34  1.0
  C  C2  1  0.34  0.34  0.45  1.0
  C  C3  1  0.45  0.45  0.45  1.0

data_Ti3Zn3C
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.18
_cell_length_b   8.18
_cell_length_c   20.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti3Zn3C
_chemical_formula_sum   'Ti36 Zn36 C12'
_cell_volume   1160.36
_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  0.04  0.08  0.07  1.0
  Ti  Ti1  9  0.08  0.04  0.15  1.0
  Ti  Ti2  9  0.11  0.56  0.77  1.0
  Ti  Ti3  9  0.22  0.44  1.0  1.0
  Zn  Zn4  9  0.01  0.02  0.22  1.0
  Zn  Zn5  9  0.02  0.01  0.32  1.0
  Zn  Zn6  9  0.07  0.04  0.7  1.0
  Zn  Zn7  3  0.0  0.0  0.2  1.0
  Zn  Zn8  3  0.0  0.0  0.34  1.0
  Zn  Zn9  3  0.0  0.0  0.77  1.0
  C  C10  9  0.04  0.07  0.63  1.0
  C  C11  3  0.0  0.0  0.55  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 C C C C