| cartesian_cell | headline - file type specifier |
| [cell] 5 5 5 90 90 90 | only cubic lattice parameters allowed. Adjust a b c to scale your data until the relativ size of the atom radii looks okay. |
| [natom] 1977 | see format 1 |
| [nbond] 10 | see format 1 |
| [npoly] 0 | see format 1 |
| [title] cartesian test data | see format 1 |
| [atoms] | see format 1 |
| A25 1 767.820 214.910
96.130 A25 1 397.700 724.340 96.130 ... A16 1 817.050 153.920 1005.000 |
atom_label atomic_number cartesian x y z |
| [bonds] 1 2 ... |
all bond pairs have to be specified |
| [poly] | all individual polygons have to be specified |
This format might be useful in the case
of molecules or atom clusters when no unit cell is needed.
No diffraction patterns can be calculated from such a file!
See also ASYMMETRIC_UNIT_CELL and FULL_UNIT_CELL.