P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 24.491985 17.371119 12.849193 90.000000 90.000000 90.000000 ATOM -1: X=0.38663000 Y=0.25000000 Z=0.27230000 MULT= 4 ISPLIT= 8 -1: X=0.61337000 Y=0.75000000 Z=0.72770000 -1: X=0.88663000 Y=0.25000000 Z=0.22770000 -1: X=0.11337000 Y=0.75000000 Z=0.77230000 Sb NPT= 781 R0=.000010000 RMT= 1.79 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14382000 Y=0.00520000 Z=0.20080000 MULT= 8 ISPLIT= 8 -2: X=0.85618000 Y=0.99480000 Z=0.79920000 -2: X=0.64382000 Y=0.00520000 Z=0.29920000 -2: X=0.35618000 Y=0.99480000 Z=0.70080000 -2: X=0.35618000 Y=0.50520000 Z=0.70080000 -2: X=0.64382000 Y=0.49480000 Z=0.29920000 -2: X=0.85618000 Y=0.50520000 Z=0.79920000 -2: X=0.14382000 Y=0.49480000 Z=0.20080000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08230000 Y=0.25000000 Z=0.65650000 MULT= 4 ISPLIT= 8 -3: X=0.91770000 Y=0.75000000 Z=0.34350000 -3: X=0.58230000 Y=0.25000000 Z=0.84350000 -3: X=0.41770000 Y=0.75000000 Z=0.15650000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.26700000 Y=0.25000000 Z=0.42700000 MULT= 4 ISPLIT= 8 -4: X=0.73300000 Y=0.75000000 Z=0.57300000 -4: X=0.76700000 Y=0.25000000 Z=0.07300000 -4: X=0.23300000 Y=0.75000000 Z=0.92700000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.00000000 Y=0.25000000 Z=0.05100000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.94900000 -5: X=0.50000000 Y=0.25000000 Z=0.44900000 -5: X=0.50000000 Y=0.75000000 Z=0.55100000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -6: X=0.38700000 Y=0.08800000 Z=0.13000000 MULT= 8 ISPLIT= 8 -6: X=0.61300000 Y=0.91200000 Z=0.87000000 -6: X=0.88700000 Y=0.08800000 Z=0.37000000 -6: X=0.11300000 Y=0.91200000 Z=0.63000000 -6: X=0.11300000 Y=0.58800000 Z=0.63000000 -6: X=0.88700000 Y=0.41200000 Z=0.37000000 -6: X=0.61300000 Y=0.58800000 Z=0.87000000 -6: X=0.38700000 Y=0.41200000 Z=0.13000000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000