P LATTICE,NONEQUIV.ATOMS 15 11 P21/m MODE OF CALC=RELA unit=bohr 33.114427 19.225318 7.579125 90.000000 90.000000 98.601000 ATOM -1: X=0.52035000 Y=0.18894000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.47965000 Y=0.81106000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.93014000 Y=0.12496000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.06986000 Y=0.87504000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28104000 Y=0.82890000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.71896000 Y=0.17110000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22018000 Y=0.18695000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.77982000 Y=0.81305000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.89802000 Y=0.48682000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.10198000 Y=0.51318000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.61530000 Y=0.54933000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.38470000 Y=0.45067000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07570000 Y=0.05140000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.92430000 Y=0.94860000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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=0.37313000 Y=0.26740000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.62687000 Y=0.73260000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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=0.46669000 Y=0.61530000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.53331000 Y=0.38470000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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=0.78168000 Y=0.63710000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.21832000 Y=0.36290000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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=0.76796000 Y=0.00770000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.23204000 Y=0.99230000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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=0.13022000 Y=0.71090000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.86978000 Y=0.28910000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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=0.42422000 Y=0.95050000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.57578000 Y=0.04950000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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 -14: X=0.68450000 Y=0.32060000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.31550000 Y=0.67940000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 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 -15: X=0.03170000 Y=0.36630000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.96830000 Y=0.63370000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.28 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000