P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 15.206059 5.612109 15.152013 90.000000 90.000000 90.000000 ATOM -1: X=0.19260000 Y=0.25000000 Z=0.00950000 MULT= 4 ISPLIT= 8 -1: X=0.80740000 Y=0.75000000 Z=0.99050000 -1: X=0.69260000 Y=0.25000000 Z=0.49050000 -1: X=0.30740000 Y=0.75000000 Z=0.50950000 In NPT= 781 R0=.000010000 RMT= 2.12 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01180000 Y=0.25000000 Z=0.68940000 MULT= 4 ISPLIT= 8 -2: X=0.98820000 Y=0.75000000 Z=0.31060000 -2: X=0.51180000 Y=0.25000000 Z=0.81060000 -2: X=0.48820000 Y=0.75000000 Z=0.18940000 In NPT= 781 R0=.000010000 RMT= 2.12 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27560000 Y=0.25000000 Z=0.69810000 MULT= 4 ISPLIT= 8 -3: X=0.72440000 Y=0.75000000 Z=0.30190000 -3: X=0.77560000 Y=0.25000000 Z=0.80190000 -3: X=0.22440000 Y=0.75000000 Z=0.19810000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.44850000 Y=0.25000000 Z=0.37520000 MULT= 4 ISPLIT= 8 -4: X=0.55150000 Y=0.75000000 Z=0.62480000 -4: X=0.94850000 Y=0.25000000 Z=0.12480000 -4: X=0.05150000 Y=0.75000000 Z=0.87520000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.11750000 Y=0.25000000 Z=0.44500000 MULT= 4 ISPLIT= 8 -5: X=0.88250000 Y=0.75000000 Z=0.55500000 -5: X=0.61750000 Y=0.25000000 Z=0.05500000 -5: X=0.38250000 Y=0.75000000 Z=0.94500000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000