# Input file for the program PSEUDO (http://www.cryst.ehu.es/cryst/pseudo.html)
#
# The data is given in the following form:
#
# formulae of the compound
# space group number
# cell constants: a b c alpha beta gamma
# number of the atom sites in the asymmetric unit
# atomic sites: element label WP(<letter><mult>) x y z SOF
#
# NOTE 1: Each atom site is given on a separate row.
# NOTE 2: The order of the data is important!
#         The atomic sites should go at the end.
# NOTE 3: If you do not know the Wyckoff position
#         just put - in the third column with the atoms data.
#
# You can load this file directly into the program using 
# http://www.cryst.ehu.es/cryst/pseudo/file_input.html
#
# start with the compound formulae
Sr2NiWO6
# space group number in International Tables for Crystallography, Vol.A
139
# cell constants: a b c alpha beta gamma
5.598	5.598	7.917	90	90	90
# number of atoms in the asymmetric unit	
5
# atoms list: label number Wyckoff position x y z occupncy
#             the x,y,z coordinates are given in relative units
Sr	1	4d	0	0.5	0.25	1	
W	1	2a	0	0	0	1	
Ni	1	2b	0	0	0.5	1	
O	2	8h	0.25	0.25	0	1	
# if the Wyckoff position is not known, replace it with "-"
O	1	- 	0	0	0.25	1	
# leave one empty line after the atoms' data

# transformation matrix if a non convnetional setting is used for the atoms'
# data
a,b,c+1/2