Bilbao Crystallographic Server Pseudosymmetry search Help Input Step2

PSEUDO - a Program for a Pseudosymmetry Search

Online Help - Input Data

Step 2: Atomic Positions

At this step you should give the data for the atoms in the asymmetric unit. The table where this data should be given contains the following columns:
Symb the symbol corresponding to the chemical element.
Numb the number of the atom with given symbol.
The symbol and the number will be used to assign to each atom a unique label [symbol][number].
Coordinates the (x,y,z) coordinates of the atom in relative units.
SOF site occupancy. As the program searches only pseudosymmetry related with displacements of the atoms it should not combine atoms with different occupancy factors, and that is why the value given in the last column of the table is important.
Once all of the data for all of the atoms is given, click on the button [Submit].

If you want to use the same data later you can save it to a file and load it into the program when you need it. To do that click on the button [Save to File] and give a name of the file where the data should be saved. The file is an ASCII text where the structure data is given in the following form: 

formulae
space group number
cell constants: a b c alpha beta gamma 
number of atoms in the asymmetric unit
atom site 1 data: element number Wyckoff position x y z SOF
...
atom site n data: element number Wyckoff position x y z SOF
(empty row after the last atom)
transformation matrix in the form a,b,c (if a non conventional setting is used)
Here you have an example for an input file. You can edit this file keeping in mind that its structure and the order of the data is important. The lines that start with "#" are comments.

All of the data for the atomic sites should be given. If you do not know the Wyckoff position just put "-" in the third column of the row with the atom's data.

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