From NWChem
group number = 88
group name = I4_1/a
crystal system = Tetragonal
setting number = 1
number of symmetry operators = 16
+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,-y+1/2,-z+1/4
+x+1/2,+y,-z+3/4
+y,-x,-z
-y+1/2,+x+1/2,-z+1/2
+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
-x+1/2,-y+1,-z+3/4
+x+1,+y+1/2,-z+5/4
+y+1/2,-x+1/2,-z+1/2
-y+1,+x+1,-z+1
= 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 0.0
0.0 -1.0 0.0 0.5
0.0 0.0 -1.0 0.25
= operator 6 =
1.0 0.0 0.0 0.5
0.0 1.0 0.0 0.0
0.0 0.0 -1.0 0.75
= operator 7 =
0.0 1.0 0.0 0.0
-1.0 0.0 0.0 0.0
0.0 0.0 -1.0 0.0
= operator 8 =
0.0 -1.0 0.0 0.5
1.0 0.0 0.0 0.5
0.0 0.0 -1.0 0.5
= operator 9 =
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 10 =
-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 11 =
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 12 =
0.0 1.0 0.0 1.0
-1.0 0.0 0.0 0.5
0.0 0.0 1.0 1.25
= operator 13 =
-1.0 0.0 0.0 0.5
0.0 -1.0 0.0 1.0
0.0 0.0 -1.0 0.75
= operator 14 =
1.0 0.0 0.0 1.0
0.0 1.0 0.0 0.5
0.0 0.0 -1.0 1.25
= operator 15 =
0.0 1.0 0.0 0.5
-1.0 0.0 0.0 0.5
0.0 0.0 -1.0 0.5
= operator 16 =
0.0 -1.0 0.0 1.0
1.0 0.0 0.0 1.0
0.0 0.0 -1.0 1.0
group number = 88
group name = I4_1/a
crystal system = Tetragonal
setting number = 2
number of symmetry operators = 16
+x,+y,+z
-x+1/2,-y,+z+1/2
-y+3/4,+x+1/4,+z+1/4
+y+3/4,-x+3/4,+z+3/4
-x,-y,-z
+x+1/2,+y,-z+1/2
+y+1/4,-x+3/4,-z+3/4
-y+1/4,+x+1/4,-z+1/4
+x+1/2,+y+1/2,+z+1/2
-x+1,-y+1/2,+z+1
-y+5/4,+x+3/4,+z+3/4
+y+5/4,-x+5/4,+z+5/4
-x+1/2,-y+1/2,-z+1/2
+x+1,+y+1/2,-z+1
+y+3/4,-x+5/4,-z+5/4
-y+3/4,+x+3/4,-z+3/4
= 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 0.0
0.0 0.0 1.0 0.5
= operator 3 =
0.0 -1.0 0.0 0.75
1.0 0.0 0.0 0.25
0.0 0.0 1.0 0.25
= operator 4 =
0.0 1.0 0.0 0.75
-1.0 0.0 0.0 0.75
0.0 0.0 1.0 0.75
= operator 5 =
-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 6 =
1.0 0.0 0.0 0.5
0.0 1.0 0.0 0.0
0.0 0.0 -1.0 0.5
= operator 7 =
0.0 1.0 0.0 0.25
-1.0 0.0 0.0 0.75
0.0 0.0 -1.0 0.75
= operator 8 =
0.0 -1.0 0.0 0.25
1.0 0.0 0.0 0.25
0.0 0.0 -1.0 0.25
= operator 9 =
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 10 =
-1.0 0.0 0.0 1.0
0.0 -1.0 0.0 0.5
0.0 0.0 1.0 1.0
= operator 11 =
0.0 -1.0 0.0 1.25
1.0 0.0 0.0 0.75
0.0 0.0 1.0 0.75
= operator 12 =
0.0 1.0 0.0 1.25
-1.0 0.0 0.0 1.25
0.0 0.0 1.0 1.25
= operator 13 =
-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 14 =
1.0 0.0 0.0 1.0
0.0 1.0 0.0 0.5
0.0 0.0 -1.0 1.0
= operator 15 =
0.0 1.0 0.0 0.75
-1.0 0.0 0.0 1.25
0.0 0.0 -1.0 1.25
= operator 16 =
0.0 -1.0 0.0 0.75
1.0 0.0 0.0 0.75
0.0 0.0 -1.0 0.75
