| full_unit_cell | headline - file type specifier |
| [cell] 5.46 5.46 10.725 90 90 90 | see format 1 |
| [natom] 16 | see format 1 |
| [nbond] 0 | see format 1 |
| [npoly] 0 | see format 1 (bug!) does not work for full_unit_cell! |
| [space_group] 121 1 | space group number & setting optional, only needed if you want to calculate diffraction patterns |
| [title] Cu2-Fe-Sn-S full | see format 1 |
| [atoms] | see format 1 |
| Fe 26
0.000 0.000 0.000 Fe 26 0.500 0.500 0.500 Sn 50 0.000 0.000 0.500 Sn 50 0.500 0.500 0.000 Cu 29 0.000 0.500 0.250 Cu 29 0.500 0.000 0.750 Cu 29 0.000 0.500 0.750 Cu 29 0.500 0.000 0.250 S 16 0.245 0.245 0.132 S 16 0.745 0.745 0.631 S 16 0.755 0.755 0.132 S 16 0.255 0.255 0.631 S 16 0.245 0.755 0.868 S 16 0.745 0.255 0.368 S 16 0.755 0.245 0.868 S 16 0.255 0.745 0.368 |
x,y,z need not assume values of 1.0 since the atoms are translated along the primary axes to fill the specified number of unit cells. |
| [bonds] | for this format you have to specify all bonds in the cell. (it's more convenient to use the asymmetric cell format, which generates the bonds from the specified unique atom pairs) |
| [poly] | see format 1 |
In this format a full unit cell needs to be described. It might not be used often but I included such a possibility for the sake of generality. Apart from the headline the format corresponds to input format 1.
See also ASYMMETRIC_UNIT_CELL and CARTESIAN_CELL.