From NWChem
group number = 80
group name = I4_1
crystal system = Tetragonal
setting number = 1
number of symmetry operators = 8
+x,+y,+z
-x+1/2,-y+1/2,+z+1/2
-y,+x+1/2,+z+1/4
+y+1/2,-x,+z+3/4
+x+1/2,+y+1/2,+z+1/2
-x+1,-y+1,+z+1
-y+1/2,+x+1,+z+3/4
+y+1,-x+1/2,+z+5/4
= operator 1 =
1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
= operator 2 =
-1.0 0.0 0.0 0.5
0.0 -1.0 0.0 0.5
0.0 0.0 1.0 0.5
= operator 3 =
0.0 -1.0 0.0 0.0
1.0 0.0 0.0 0.5
0.0 0.0 1.0 0.25
= operator 4 =
0.0 1.0 0.0 0.5
-1.0 0.0 0.0 0.0
0.0 0.0 1.0 0.75
= operator 5 =
1.0 0.0 0.0 0.5
0.0 1.0 0.0 0.5
0.0 0.0 1.0 0.5
= operator 6 =
-1.0 0.0 0.0 1.0
0.0 -1.0 0.0 1.0
0.0 0.0 1.0 1.0
= operator 7 =
0.0 -1.0 0.0 0.5
1.0 0.0 0.0 1.0
0.0 0.0 1.0 0.75
= operator 8 =
0.0 1.0 0.0 1.0
-1.0 0.0 0.0 0.5
0.0 0.0 1.0 1.25
