P LATTICE,NONEQUIV.ATOMS 5 57 Pbcm MODE OF CALC=RELA unit=bohr 8.273221 16.729745 21.227294 90.000000 90.000000 90.000000 ATOM -1: X=0.00840000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.99160000 Y=0.75000000 Z=0.00000000 -1: X=0.00840000 Y=0.25000000 Z=0.50000000 -1: X=0.99160000 Y=0.75000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.28 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=0.38900000 Y=0.44630000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.61100000 Y=0.55370000 Z=0.75000000 -2: X=0.61100000 Y=0.94630000 Z=0.25000000 -2: X=0.38900000 Y=0.05370000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.94 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07580000 Y=0.28760000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.92420000 Y=0.71240000 Z=0.75000000 -3: X=0.92420000 Y=0.78760000 Z=0.25000000 -3: X=0.07580000 Y=0.21240000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.52070000 Y=0.29890000 Z=0.11180000 MULT= 8 ISPLIT= 8 -4: X=0.47930000 Y=0.70110000 Z=0.88820000 -4: X=0.52070000 Y=0.29890000 Z=0.38820000 -4: X=0.47930000 Y=0.70110000 Z=0.61180000 -4: X=0.47930000 Y=0.79890000 Z=0.11180000 -4: X=0.52070000 Y=0.20110000 Z=0.88820000 -4: X=0.47930000 Y=0.79890000 Z=0.38820000 -4: X=0.52070000 Y=0.20110000 Z=0.61180000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08780000 Y=0.51300000 Z=0.11400000 MULT= 8 ISPLIT= 8 -5: X=0.91220000 Y=0.48700000 Z=0.88600000 -5: X=0.08780000 Y=0.51300000 Z=0.38600000 -5: X=0.91220000 Y=0.48700000 Z=0.61400000 -5: X=0.91220000 Y=0.01300000 Z=0.11400000 -5: X=0.08780000 Y=0.98700000 Z=0.88600000 -5: X=0.91220000 Y=0.01300000 Z=0.38600000 -5: X=0.08780000 Y=0.98700000 Z=0.61400000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000