data_Ti3AlC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   18.79
_cell_angle_alpha   90.43
_cell_angle_beta   90.43
_cell_angle_gamma   119.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AlC2
_chemical_formula_sum   'Ti6 Al2 C4'
_cell_volume   153.89
_cell_formula_units_Z   2
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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.53  0.11  0.38  1.0
  Ti  Ti2  1  0.43  0.11  0.02  1.0
  Ti  Ti3  1  0.86  0.0  0.39  1.0
  Ti  Ti4  1  0.39  0.89  0.77  1.0
  Ti  Ti5  1  0.29  0.89  0.41  1.0
  Al  Al6  1  0.48  0.64  0.7  1.0
  Al  Al7  1  0.34  0.36  0.09  1.0
  C  C8  1  0.54  0.88  0.3  1.0
  C  C9  1  0.42  0.88  0.09  1.0
  C  C10  1  0.4  0.12  0.69  1.0
  C  C11  1  0.29  0.12  0.49  1.0

data_Ti3AlC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   18.79
_cell_angle_alpha   90.43
_cell_angle_beta   90.43
_cell_angle_gamma   119.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AlC2
_chemical_formula_sum   'Ti6 Al2 C4'
_cell_volume   153.89
_cell_formula_units_Z   2
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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.29  0.89  0.41  1.0
  Ti  Ti2  1  0.39  0.89  0.77  1.0
  Ti  Ti3  1  0.43  0.11  0.02  1.0
  Ti  Ti4  1  0.53  0.11  0.38  1.0
  Ti  Ti5  1  0.86  0.0  0.39  1.0
  Al  Al6  1  0.34  0.36  0.09  1.0
  Al  Al7  1  0.48  0.64  0.7  1.0
  C  C8  1  0.29  0.12  0.49  1.0
  C  C9  1  0.4  0.12  0.69  1.0
  C  C10  1  0.42  0.88  0.09  1.0
  C  C11  1  0.54  0.88  0.3  1.0

Ti Ti Ti Ti Ti Ti Al Al C C C C
Ti Ti Ti Ti Ti Ti Al Al C C C C 0 2 o o o 1 5 o - o 1 3 o o o 1 8 o - o 2 7 o o o 2 9 o - o 3 8 o - o 4 10 o + o 4 6 o o o 5 11 o + o 6 10 o + o 6 10 o o o 7 9 o o o 7 9 o - o 