P LATTICE,NONEQUIV.ATOMS 8 59 Pmmn MODE OF CALC=RELA unit=bohr 10.389714 28.874070 21.886430 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.10191000 Z=0.17005000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.89809000 Z=0.82995000 -1: X=0.75000000 Y=0.60191000 Z=0.82995000 -1: X=0.25000000 Y=0.39809000 Z=0.17005000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.14971000 Z=0.42035000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.85029000 Z=0.57965000 -2: X=0.75000000 Y=0.64971000 Z=0.57965000 -2: X=0.25000000 Y=0.35029000 Z=0.42035000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.80758000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.19242000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.25000000 Y=0.25000000 Z=0.03720000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.96280000 Zn NPT= 781 R0=.000050000 RMT= 2.44 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.61650000 Z=0.06060000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.38350000 Z=0.93940000 -5: X=0.75000000 Y=0.11650000 Z=0.93940000 -5: X=0.25000000 Y=0.88350000 Z=0.06060000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.01870000 Z=0.68430000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.98130000 Z=0.31570000 -6: X=0.75000000 Y=0.51870000 Z=0.31570000 -6: X=0.25000000 Y=0.48130000 Z=0.68430000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.25000000 Y=0.75000000 Z=0.39150000 MULT= 2 ISPLIT= 8 -7: X=0.75000000 Y=0.25000000 Z=0.60850000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.75000000 Z=0.74450000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.25000000 Z=0.25550000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000