P LATTICE,NONEQUIV.ATOMS 14 11 P21/m MODE OF CALC=RELA unit=bohr 34.840881 12.757730 13.328616 90.000000 90.000000 98.800000 ATOM -1: X=0.25556000 Y=0.19927000 Z=0.54867000 MULT= 4 ISPLIT= 8 -1: X=0.74444000 Y=0.80073000 Z=0.45133000 -1: X=0.74444000 Y=0.80073000 Z=0.04867000 -1: X=0.25556000 Y=0.19927000 Z=0.95133000 Nb NPT= 781 R0=.000010000 RMT= 2.37 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49507000 Y=0.75329000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.50493000 Y=0.24671000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00811000 Y=0.72557000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.99189000 Y=0.27443000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.68335000 Y=0.55320000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.31665000 Y=0.44680000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.76895000 Y=0.11260000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.23105000 Y=0.88740000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.84862000 Y=0.94180000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.15138000 Y=0.05820000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.35860000 Y=0.00898000 Z=0.02005000 MULT= 4 ISPLIT= 8 -7: X=0.64140000 Y=0.99102000 Z=0.97995000 -7: X=0.64140000 Y=0.99102000 Z=0.52005000 -7: X=0.35860000 Y=0.00898000 Z=0.47995000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.32654000 Y=0.40160000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.67346000 Y=0.59840000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50107000 Y=0.27070000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.49893000 Y=0.72930000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.16560000 Y=0.45260000 Z=0.01567000 MULT= 4 ISPLIT= 8 -10: X=0.83440000 Y=0.54740000 Z=0.98433000 -10: X=0.83440000 Y=0.54740000 Z=0.51567000 -10: X=0.16560000 Y=0.45260000 Z=0.48433000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.17559000 Y=0.03690000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.82441000 Y=0.96310000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.01608000 Y=0.23100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.98392000 Y=0.76900000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.39366000 Y=0.18370000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.60634000 Y=0.81630000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.81 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.12525000 Y=0.29550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.87475000 Y=0.70450000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.81 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000