P LATTICE,NONEQUIV.ATOMS 3 114 P-421c MODE OF CALC=RELA unit=bohr 14.626480 14.626480 10.666748 90.000000 90.000000 90.000000 ATOM -1: X=0.00300000 Y=0.25600000 Z=0.26390000 MULT= 8 ISPLIT= 8 -1: X=0.25600000 Y=0.99700000 Z=0.73610000 -1: X=0.50300000 Y=0.24400000 Z=0.23610000 -1: X=0.99700000 Y=0.74400000 Z=0.26390000 -1: X=0.24400000 Y=0.49700000 Z=0.76390000 -1: X=0.74400000 Y=0.00300000 Z=0.73610000 -1: X=0.49700000 Y=0.75600000 Z=0.23610000 -1: X=0.75600000 Y=0.50300000 Z=0.76390000 Bi NPT= 781 R0=.000005000 RMT= 2.17 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.10250000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.89750000 -2: X=0.50000000 Y=0.00000000 Z=0.39750000 -2: X=0.00000000 Y=0.50000000 Z=0.60250000 O NPT= 781 R0=.000100000 RMT= 1.77 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=0.21030000 Y=0.18890000 Z=0.02560000 MULT= 8 ISPLIT= 8 -3: X=0.18890000 Y=0.78970000 Z=0.97440000 -3: X=0.71030000 Y=0.31110000 Z=0.47440000 -3: X=0.78970000 Y=0.81110000 Z=0.02560000 -3: X=0.31110000 Y=0.28970000 Z=0.52560000 -3: X=0.81110000 Y=0.21030000 Z=0.97440000 -3: X=0.28970000 Y=0.68890000 Z=0.47440000 -3: X=0.68890000 Y=0.71030000 Z=0.52560000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000