P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 22.189164 7.712728 27.442603 90.000000 90.000000 90.000000 ATOM -1: X=0.06789000 Y=0.25000000 Z=0.39037000 MULT= 4 ISPLIT= 8 -1: X=0.93211000 Y=0.75000000 Z=0.60963000 -1: X=0.56789000 Y=0.25000000 Z=0.10963000 -1: X=0.43211000 Y=0.75000000 Z=0.89037000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.60367000 Y=0.25000000 Z=0.59488000 MULT= 4 ISPLIT= 8 -2: X=0.39633000 Y=0.75000000 Z=0.40512000 -2: X=0.10367000 Y=0.25000000 Z=0.90512000 -2: X=0.89633000 Y=0.75000000 Z=0.09488000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24877000 Y=0.25000000 Z=0.65191000 MULT= 4 ISPLIT= 8 -3: X=0.75123000 Y=0.75000000 Z=0.34809000 -3: X=0.74877000 Y=0.25000000 Z=0.84809000 -3: X=0.25123000 Y=0.75000000 Z=0.15191000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33250000 Y=0.25000000 Z=0.01370000 MULT= 4 ISPLIT= 8 -4: X=0.66750000 Y=0.75000000 Z=0.98630000 -4: X=0.83250000 Y=0.25000000 Z=0.48630000 -4: X=0.16750000 Y=0.75000000 Z=0.51370000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.26060000 Y=0.25000000 Z=0.29840000 MULT= 4 ISPLIT= 8 -5: X=0.73940000 Y=0.75000000 Z=0.70160000 -5: X=0.76060000 Y=0.25000000 Z=0.20160000 -5: X=0.23940000 Y=0.75000000 Z=0.79840000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.05280000 Y=0.25000000 Z=0.09270000 MULT= 4 ISPLIT= 8 -6: X=0.94720000 Y=0.75000000 Z=0.90730000 -6: X=0.55280000 Y=0.25000000 Z=0.40730000 -6: X=0.44720000 Y=0.75000000 Z=0.59270000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.01820000 Y=0.25000000 Z=0.71250000 MULT= 4 ISPLIT= 8 -7: X=0.98180000 Y=0.75000000 Z=0.28750000 -7: X=0.51820000 Y=0.25000000 Z=0.78750000 -7: X=0.48180000 Y=0.75000000 Z=0.21250000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000