CXY LATTICE,NONEQUIV.ATOMS 7 64 Cmca MODE OF CALC=RELA unit=bohr 9.900086 17.537225 25.399053 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.34040000 Z=0.08270000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.65960000 Z=0.91730000 -1: X=0.00000000 Y=0.84040000 Z=0.41730000 -1: X=0.00000000 Y=0.15960000 Z=0.58270000 Sr NPT= 781 R0=.000010000 RMT= 2.47 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.17530000 Z=0.31790000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.82470000 Z=0.68210000 -2: X=0.00000000 Y=0.67530000 Z=0.18210000 -2: X=0.00000000 Y=0.32470000 Z=0.81790000 Si NPT= 781 R0=.000100000 RMT= 1.34 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00580000 Z=0.13770000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.99420000 Z=0.86230000 -3: X=0.00000000 Y=0.50580000 Z=0.36230000 -3: X=0.00000000 Y=0.49420000 Z=0.63770000 Si NPT= 781 R0=.000100000 RMT= 1.34 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.01480000 Z=0.25200000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.98520000 Z=0.74800000 -4: X=0.00000000 Y=0.51480000 Z=0.24800000 -4: X=0.00000000 Y=0.48520000 Z=0.75200000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.33200000 Z=0.39710000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.66800000 Z=0.60290000 -5: X=0.00000000 Y=0.83200000 Z=0.10290000 -5: X=0.00000000 Y=0.16800000 Z=0.89710000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.24270000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.75730000 Z=0.75000000 -6: X=0.25000000 Y=0.74270000 Z=0.25000000 -6: X=0.75000000 Y=0.25730000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.25170000 Y=0.08960000 Z=0.09650000 MULT= 8 ISPLIT= 8 -7: X=0.74830000 Y=0.91040000 Z=0.90350000 -7: X=0.25170000 Y=0.58960000 Z=0.40350000 -7: X=0.74830000 Y=0.41040000 Z=0.59650000 -7: X=0.74830000 Y=0.08960000 Z=0.09650000 -7: X=0.25170000 Y=0.91040000 Z=0.90350000 -7: X=0.74830000 Y=0.58960000 Z=0.40350000 -7: X=0.25170000 Y=0.41040000 Z=0.59650000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000