P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 13.398158 10.737424 18.468294 90.000000 90.000000 90.000000 ATOM -1: X=0.34030000 Y=0.25000000 Z=0.07938000 MULT= 4 ISPLIT= 8 -1: X=0.65970000 Y=0.75000000 Z=0.92062000 -1: X=0.84030000 Y=0.25000000 Z=0.42062000 -1: X=0.15970000 Y=0.75000000 Z=0.57938000 Sr NPT= 781 R0=.000010000 RMT= 2.24 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.49870000 Y=0.25000000 Z=0.69787000 MULT= 4 ISPLIT= 8 -2: X=0.50130000 Y=0.75000000 Z=0.30213000 -2: X=0.99870000 Y=0.25000000 Z=0.80213000 -2: X=0.00130000 Y=0.75000000 Z=0.19787000 Sr NPT= 781 R0=.000010000 RMT= 2.24 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27860000 Y=0.25000000 Z=0.41690000 MULT= 4 ISPLIT= 8 -3: X=0.72140000 Y=0.75000000 Z=0.58310000 -3: X=0.77860000 Y=0.25000000 Z=0.08310000 -3: X=0.22140000 Y=0.75000000 Z=0.91690000 Si NPT= 781 R0=.000100000 RMT= 1.40 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00500000 Y=0.25000000 Z=0.06830000 MULT= 4 ISPLIT= 8 -4: X=0.99500000 Y=0.75000000 Z=0.93170000 -4: X=0.50500000 Y=0.25000000 Z=0.43170000 -4: X=0.49500000 Y=0.75000000 Z=0.56830000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -5: X=0.17600000 Y=0.25000000 Z=0.56670000 MULT= 4 ISPLIT= 8 -5: X=0.82400000 Y=0.75000000 Z=0.43330000 -5: X=0.67600000 Y=0.25000000 Z=0.93330000 -5: X=0.32400000 Y=0.75000000 Z=0.06670000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -6: X=0.20600000 Y=0.02000000 Z=0.33610000 MULT= 8 ISPLIT= 8 -6: X=0.79400000 Y=0.98000000 Z=0.66390000 -6: X=0.70600000 Y=0.02000000 Z=0.16390000 -6: X=0.29400000 Y=0.98000000 Z=0.83610000 -6: X=0.29400000 Y=0.52000000 Z=0.83610000 -6: X=0.70600000 Y=0.48000000 Z=0.16390000 -6: X=0.79400000 Y=0.52000000 Z=0.66390000 -6: X=0.20600000 Y=0.48000000 Z=0.33610000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000