CXY LATTICE,NONEQUIV.ATOMS 9 64 Cmca MODE OF CALC=RELA unit=bohr 13.537998 22.368688 27.803541 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.31750000 Z=0.34360000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.68250000 Z=0.65640000 -1: X=0.00000000 Y=0.81750000 Z=0.15640000 -1: X=0.00000000 Y=0.18250000 Z=0.84360000 Na NPT= 781 R0=.000100000 RMT= 2.21 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.24920000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.75080000 Y=0.00000000 Z=0.00000000 -2: X=0.24920000 Y=0.50000000 Z=0.50000000 -2: X=0.75080000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.21 Z: 11.00000 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=0.08180000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.91820000 Z=0.75000000 -3: X=0.25000000 Y=0.58180000 Z=0.25000000 -3: X=0.75000000 Y=0.41820000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 1.66 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.24630000 Z=0.08460000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.75370000 Z=0.91540000 -4: X=0.00000000 Y=0.74630000 Z=0.41540000 -4: X=0.00000000 Y=0.25370000 Z=0.58460000 Mo NPT= 781 R0=.000010000 RMT= 1.66 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.20000000 Y=0.23010000 Z=0.15560000 MULT= 8 ISPLIT= 8 -5: X=0.80000000 Y=0.76990000 Z=0.84440000 -5: X=0.20000000 Y=0.73010000 Z=0.34440000 -5: X=0.80000000 Y=0.26990000 Z=0.65560000 -5: X=0.80000000 Y=0.23010000 Z=0.15560000 -5: X=0.20000000 Y=0.76990000 Z=0.84440000 -5: X=0.80000000 Y=0.73010000 Z=0.34440000 -5: X=0.20000000 Y=0.26990000 Z=0.65560000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -6: X=0.30500000 Y=0.49440000 Z=0.16370000 MULT= 8 ISPLIT= 8 -6: X=0.69500000 Y=0.50560000 Z=0.83630000 -6: X=0.30500000 Y=0.99440000 Z=0.33630000 -6: X=0.69500000 Y=0.00560000 Z=0.66370000 -6: X=0.69500000 Y=0.49440000 Z=0.16370000 -6: X=0.30500000 Y=0.50560000 Z=0.83630000 -6: X=0.69500000 Y=0.99440000 Z=0.33630000 -6: X=0.30500000 Y=0.00560000 Z=0.66370000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -7: X=0.00000000 Y=0.14180000 Z=0.00030000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.85820000 Z=0.99970000 -7: X=0.00000000 Y=0.64180000 Z=0.49970000 -7: X=0.00000000 Y=0.35820000 Z=0.50030000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.12090000 Z=0.27930000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.87910000 Z=0.72070000 -8: X=0.00000000 Y=0.62090000 Z=0.22070000 -8: X=0.00000000 Y=0.37910000 Z=0.77930000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.37530000 Z=0.03260000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.62470000 Z=0.96740000 -9: X=0.00000000 Y=0.87530000 Z=0.46740000 -9: X=0.00000000 Y=0.12470000 Z=0.53260000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000