P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.115034 7.213085 13.900825 90.000000 90.000000 90.000000 ATOM -1: X=0.02640000 Y=0.25000000 Z=0.66870000 MULT= 4 ISPLIT= 8 -1: X=0.97360000 Y=0.75000000 Z=0.33130000 -1: X=0.52640000 Y=0.25000000 Z=0.83130000 -1: X=0.47360000 Y=0.75000000 Z=0.16870000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15060000 Y=0.25000000 Z=0.06370000 MULT= 4 ISPLIT= 8 -2: X=0.84940000 Y=0.75000000 Z=0.93630000 -2: X=0.65060000 Y=0.25000000 Z=0.43630000 -2: X=0.34940000 Y=0.75000000 Z=0.56370000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27060000 Y=0.25000000 Z=0.36920000 MULT= 4 ISPLIT= 8 -3: X=0.72940000 Y=0.75000000 Z=0.63080000 -3: X=0.77060000 Y=0.25000000 Z=0.13080000 -3: X=0.22940000 Y=0.75000000 Z=0.86920000 Si NPT= 781 R0=.000100000 RMT= 1.84 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000