From NWChem
group number = 68
group name = Ccca
crystal system = Orthorhombic
setting number = 1
number of symmetry operators = 16
+x,+y,+z
-x+1/2,-y+1/2,+z
-x,+y,-z
+x+1/2,-y+1/2,-z
-x,-y+1/2,-z+1/2
+x+1/2,+y,-z+1/2
+x,-y+1/2,+z+1/2
-x+1/2,+y,+z+1/2
+x+1/2,+y+1/2,+z
-x+1,-y+1,+z
-x+1/2,+y+1/2,-z
+x+1,-y+1,-z
-x+1/2,-y+1,-z+1/2
+x+1,+y+1/2,-z+1/2
+x+1/2,-y+1,+z+1/2
-x+1,+y+1/2,+z+1/2
= 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 0.0
= operator 3 =
-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 4 =
1.0 0.0 0.0 0.5
0.0 -1.0 0.0 0.5
0.0 0.0 -1.0 0.0
= operator 5 =
-1.0 0.0 0.0 0.0
0.0 -1.0 0.0 0.5
0.0 0.0 -1.0 0.5
= 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 =
1.0 0.0 0.0 0.0
0.0 -1.0 0.0 0.5
0.0 0.0 1.0 0.5
= operator 8 =
-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 9 =
1.0 0.0 0.0 0.5
0.0 1.0 0.0 0.5
0.0 0.0 1.0 0.0
= operator 10 =
-1.0 0.0 0.0 1.0
0.0 -1.0 0.0 1.0
0.0 0.0 1.0 0.0
= operator 11 =
-1.0 0.0 0.0 0.5
0.0 1.0 0.0 0.5
0.0 0.0 -1.0 0.0
= operator 12 =
1.0 0.0 0.0 1.0
0.0 -1.0 0.0 1.0
0.0 0.0 -1.0 0.0
= operator 13 =
-1.0 0.0 0.0 0.5
0.0 -1.0 0.0 1.0
0.0 0.0 -1.0 0.5
= operator 14 =
1.0 0.0 0.0 1.0
0.0 1.0 0.0 0.5
0.0 0.0 -1.0 0.5
= operator 15 =
1.0 0.0 0.0 0.5
0.0 -1.0 0.0 1.0
0.0 0.0 1.0 0.5
= operator 16 =
-1.0 0.0 0.0 1.0
0.0 1.0 0.0 0.5
0.0 0.0 1.0 0.5
group number = 68
group name = Ccca
crystal system = Orthorhombic
setting number = 2
number of symmetry operators = 16
+x,+y,+z
-x+1/2,-y,+z
-x,+y,-z+1/2
+x+1/2,-y,-z+1/2
-x,-y,-z
+x+1/2,+y,-z
+x,-y,+z+1/2
-x+1/2,+y,+z+1/2
+x+1/2,+y+1/2,+z
-x+1,-y+1/2,+z
-x+1/2,+y+1/2,-z+1/2
+x+1,-y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
+x+1,+y+1/2,-z
+x+1/2,-y+1/2,+z+1/2
-x+1,+y+1/2,+z+1/2
= 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 0.0
= operator 3 =
-1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 -1.0 0.5
= operator 4 =
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 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 0.0
= operator 7 =
1.0 0.0 0.0 0.0
0.0 -1.0 0.0 0.0
0.0 0.0 1.0 0.5
= operator 8 =
-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 9 =
1.0 0.0 0.0 0.5
0.0 1.0 0.0 0.5
0.0 0.0 1.0 0.0
= operator 10 =
-1.0 0.0 0.0 1.0
0.0 -1.0 0.0 0.5
0.0 0.0 1.0 0.0
= operator 11 =
-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 12 =
1.0 0.0 0.0 1.0
0.0 -1.0 0.0 0.5
0.0 0.0 -1.0 0.5
= operator 13 =
-1.0 0.0 0.0 0.5
0.0 -1.0 0.0 0.5
0.0 0.0 -1.0 0.0
= operator 14 =
1.0 0.0 0.0 1.0
0.0 1.0 0.0 0.5
0.0 0.0 -1.0 0.0
= operator 15 =
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 16 =
-1.0 0.0 0.0 1.0
0.0 1.0 0.0 0.5
0.0 0.0 1.0 0.5
