data_AlC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   4.82
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlC3
_chemical_formula_sum   'Al4 C12'
_cell_volume   121.36
_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
  Al  Al0  1  0.73  0.21  0.56  1.0
  Al  Al1  1  0.42  0.62  0.87  1.0
  Al  Al2  1  0.01  0.21  0.76  1.0
  Al  Al3  1  0.7  0.62  0.07  1.0
  C  C4  1  0.31  0.21  0.11  1.0
  C  C5  1  0.85  0.62  0.8  1.0
  C  C6  1  0.59  0.21  0.83  1.0
  C  C7  1  0.13  0.62  0.51  1.0
  C  C8  1  0.49  0.61  0.55  1.0
  C  C9  1  0.23  0.22  0.86  1.0
  C  C10  1  0.2  0.63  0.77  1.0
  C  C11  1  0.95  0.19  0.08  1.0
  C  C12  1  0.95  0.22  0.08  1.0
  C  C13  1  0.2  0.61  0.77  1.0
  C  C14  1  0.23  0.19  0.86  1.0
  C  C15  1  0.49  0.63  0.55  1.0

data_AlC3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.63
_cell_length_b   4.82
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlC3
_chemical_formula_sum   'Al4 C12'
_cell_volume   121.36
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Al  Al0  2  0.06  0.71  0.7  1.0
  Al  Al1  2  0.26  0.71  0.99  1.0
  C  C2  2  0.01  0.29  0.87  1.0
  C  C3  2  0.05  0.28  0.51  1.0
  C  C4  2  0.05  0.31  0.51  1.0
  C  C5  2  0.27  0.28  0.23  1.0
  C  C6  2  0.27  0.31  0.23  1.0
  C  C7  2  0.3  0.29  0.59  1.0

Al Al Al Al C C C C C C C C C C C C
Al Al Al Al C C C C C C C C C C C C 0 6 o o o 1 13 o o o 1 10 o o o 1 8 o o o 1 15 o o o 2 11 - o + 2 12 - o + 2 14 o o o 2 9 o o o 3 5 o o - 4 14 o o - 4 9 o o - 7 13 o o o 7 10 o o o 8 15 o o o 9 14 o o o 10 13 o o o 11 12 o o o 