P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 11.079464 11.404497 27.168593 90.000000 90.000000 90.000000 ATOM -1: X=0.01920000 Y=0.25000000 Z=0.62790000 MULT= 4 ISPLIT= 8 -1: X=0.98080000 Y=0.75000000 Z=0.37210000 -1: X=0.51920000 Y=0.25000000 Z=0.87210000 -1: X=0.48080000 Y=0.75000000 Z=0.12790000 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 -2: X=0.46600000 Y=0.25000000 Z=0.38150000 MULT= 4 ISPLIT= 8 -2: X=0.53400000 Y=0.75000000 Z=0.61850000 -2: X=0.96600000 Y=0.25000000 Z=0.11850000 -2: X=0.03400000 Y=0.75000000 Z=0.88150000 I NPT= 781 R0=.000010000 RMT= 1.74 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18450000 Y=0.25000000 Z=0.41700000 MULT= 4 ISPLIT= 8 -3: X=0.81550000 Y=0.75000000 Z=0.58300000 -3: X=0.68450000 Y=0.25000000 Z=0.08300000 -3: X=0.31550000 Y=0.75000000 Z=0.91700000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.15440000 Y=0.25000000 Z=0.02430000 MULT= 4 ISPLIT= 8 -4: X=0.84560000 Y=0.75000000 Z=0.97570000 -4: X=0.65440000 Y=0.25000000 Z=0.47570000 -4: X=0.34560000 Y=0.75000000 Z=0.52430000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.01090000 Y=0.00950000 Z=0.18490000 MULT= 8 ISPLIT= 8 -5: X=0.98910000 Y=0.99050000 Z=0.81510000 -5: X=0.51090000 Y=0.00950000 Z=0.31510000 -5: X=0.48910000 Y=0.99050000 Z=0.68490000 -5: X=0.48910000 Y=0.50950000 Z=0.68490000 -5: X=0.51090000 Y=0.49050000 Z=0.31510000 -5: X=0.98910000 Y=0.50950000 Z=0.81510000 -5: X=0.01090000 Y=0.49050000 Z=0.18490000 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