# type topo
# cell     3.989100     1.697900     2.994800    90.000000   109.080000    90.000000
12
  1 s      1.993098    0.000000    0.500110   0                             2/12      8/10      8/13     10/13 
  2 s      1.017037    0.000000    2.330165   0                             1/14      7/13      7/10      9/13 
  3 s     -0.001452    0.848950    0.500110   0                              4/3       6/4       6/7     12/13 
  4 s      3.011587    0.848950    2.330165   0                             3/23      5/22      5/25     11/13 
  5 s     -0.614496    0.000000    1.946097   1                              4/4       4/1      9/13      10/4 
  6 s      3.624632    0.000000    0.884178   1                             3/22      3/19      9/22     10/13 
  7 s      1.380054    0.848950    1.946097   1                             2/13      2/16     11/13     12/13 
  8 s      1.630082    0.848950    0.884178   1                             1/16      1/13     11/13     12/13 
  9 p      0.326435    0.000000    1.607313   2                             2/13      5/13       6/4     12/13     12/10 
 10 p      2.683701    0.000000    1.222962   2                             1/13      5/22      6/13     11/13     11/10 
 11 p      2.320985    0.848950    1.607313   2                             4/13      7/13      8/13     10/13     10/16 
 12 p      0.689151    0.848950    1.222962   2                             3/13      7/13      8/13      9/13      9/16