P LATTICE,NONEQUIV.ATOMS 5 91 P4122 MODE OF CALC=RELA unit=bohr 11.423394 11.423394 15.665830 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.23140000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.76860000 Y=0.50000000 Z=0.25000000 -1: X=0.50000000 Y=0.76860000 Z=0.50000000 -1: X=0.23140000 Y=0.50000000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.93 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.51800000 Y=0.27500000 Z=0.23100000 MULT= 8 ISPLIT= 8 -2: X=0.72500000 Y=0.51800000 Z=0.48100000 -2: X=0.51800000 Y=0.72500000 Z=0.26900000 -2: X=0.48200000 Y=0.72500000 Z=0.73100000 -2: X=0.27500000 Y=0.51800000 Z=0.51900000 -2: X=0.27500000 Y=0.48200000 Z=0.98100000 -2: X=0.48200000 Y=0.27500000 Z=0.76900000 -2: X=0.72500000 Y=0.48200000 Z=0.01900000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26800000 Y=0.03700000 Z=0.06600000 MULT= 8 ISPLIT= 8 -3: X=0.96300000 Y=0.26800000 Z=0.31600000 -3: X=0.26800000 Y=0.96300000 Z=0.43400000 -3: X=0.73200000 Y=0.96300000 Z=0.56600000 -3: X=0.03700000 Y=0.26800000 Z=0.68400000 -3: X=0.03700000 Y=0.73200000 Z=0.81600000 -3: X=0.73200000 Y=0.03700000 Z=0.93400000 -3: X=0.96300000 Y=0.73200000 Z=0.18400000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.24000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.76000000 Y=0.00000000 Z=0.25000000 -4: X=0.00000000 Y=0.76000000 Z=0.50000000 -4: X=0.24000000 Y=0.00000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.26000000 Y=0.26000000 Z=0.37500000 MULT= 4 ISPLIT= 8 -5: X=0.74000000 Y=0.26000000 Z=0.62500000 -5: X=0.26000000 Y=0.74000000 Z=0.12500000 -5: X=0.74000000 Y=0.74000000 Z=0.87500000 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000