P LATTICE,NONEQUIV.ATOMS 9 57 Pbcm MODE OF CALC=RELA unit=bohr 12.218969 33.873341 13.791221 90.000000 90.000000 90.000000 ATOM -1: X=0.28204000 Y=0.09308000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.71796000 Y=0.90692000 Z=0.75000000 -1: X=0.71796000 Y=0.59308000 Z=0.25000000 -1: X=0.28204000 Y=0.40692000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 1.96 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28809000 Y=0.57465000 Z=0.50719000 MULT= 8 ISPLIT= 8 -2: X=0.71191000 Y=0.42535000 Z=0.49281000 -2: X=0.28809000 Y=0.57465000 Z=0.99281000 -2: X=0.71191000 Y=0.42535000 Z=0.00719000 -2: X=0.71191000 Y=0.07465000 Z=0.50719000 -2: X=0.28809000 Y=0.92535000 Z=0.49281000 -2: X=0.71191000 Y=0.07465000 Z=0.99281000 -2: X=0.28809000 Y=0.92535000 Z=0.00719000 Sr NPT= 781 R0=.000010000 RMT= 2.43 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18817000 Y=0.41899000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.81183000 Y=0.58101000 Z=0.75000000 -3: X=0.81183000 Y=0.91899000 Z=0.25000000 -3: X=0.18817000 Y=0.08101000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.43 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50873000 Y=0.26434000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.49127000 Y=0.73566000 Z=0.75000000 -4: X=0.49127000 Y=0.76434000 Z=0.25000000 -4: X=0.50873000 Y=0.23566000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.43 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04332000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.95668000 Y=0.75000000 Z=0.00000000 -5: X=0.04332000 Y=0.25000000 Z=0.50000000 -5: X=0.95668000 Y=0.75000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.43 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 -6: X=0.35520000 Y=0.15425000 Z=0.03140000 MULT= 8 ISPLIT= 8 -6: X=0.64480000 Y=0.84575000 Z=0.96860000 -6: X=0.35520000 Y=0.15425000 Z=0.46860000 -6: X=0.64480000 Y=0.84575000 Z=0.53140000 -6: X=0.64480000 Y=0.65425000 Z=0.03140000 -6: X=0.35520000 Y=0.34575000 Z=0.96860000 -6: X=0.64480000 Y=0.65425000 Z=0.46860000 -6: X=0.35520000 Y=0.34575000 Z=0.53140000 N NPT= 781 R0=.000100000 RMT= 1.69 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00120000 Y=0.05050000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.99880000 Y=0.94950000 Z=0.75000000 -7: X=0.99880000 Y=0.55050000 Z=0.25000000 -7: X=0.00120000 Y=0.44950000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.69 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.47850000 Y=0.01088000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.52150000 Y=0.98912000 Z=0.75000000 -8: X=0.52150000 Y=0.51088000 Z=0.25000000 -8: X=0.47850000 Y=0.48912000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.69 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.13810000 Y=0.82427000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.86190000 Y=0.17573000 Z=0.75000000 -9: X=0.86190000 Y=0.32427000 Z=0.25000000 -9: X=0.13810000 Y=0.67573000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.69 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000