P LATTICE,NONEQUIV.ATOMS 7 198 P213 MODE OF CALC=RELA unit=bohr 20.672281 20.672281 20.672281 90.000000 90.000000 90.000000 ATOM -1: X=0.13760000 Y=0.47580000 Z=0.24300000 MULT=12 ISPLIT= 8 -1: X=0.36240000 Y=0.52420000 Z=0.74300000 -1: X=0.63760000 Y=0.02420000 Z=0.75700000 -1: X=0.24300000 Y=0.13760000 Z=0.47580000 -1: X=0.86240000 Y=0.97580000 Z=0.25700000 -1: X=0.25700000 Y=0.86240000 Z=0.97580000 -1: X=0.74300000 Y=0.36240000 Z=0.52420000 -1: X=0.75700000 Y=0.63760000 Z=0.02420000 -1: X=0.47580000 Y=0.24300000 Z=0.13760000 -1: X=0.02420000 Y=0.75700000 Z=0.63760000 -1: X=0.97580000 Y=0.25700000 Z=0.86240000 -1: X=0.52420000 Y=0.74300000 Z=0.36240000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42570000 Y=0.42570000 Z=0.42570000 MULT= 4 ISPLIT= 4 -2: X=0.07430000 Y=0.57430000 Z=0.92570000 -2: X=0.92570000 Y=0.07430000 Z=0.57430000 -2: X=0.57430000 Y=0.92570000 Z=0.07430000 P NPT= 781 R0=.000100000 RMT= 1.86 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.15010000 Y=0.15010000 Z=0.15010000 MULT= 4 ISPLIT= 4 -3: X=0.34990000 Y=0.84990000 Z=0.65010000 -3: X=0.65010000 Y=0.34990000 Z=0.84990000 -3: X=0.84990000 Y=0.65010000 Z=0.34990000 P NPT= 781 R0=.000100000 RMT= 1.86 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.53470000 Y=0.53470000 Z=0.53470000 MULT= 4 ISPLIT= 4 -4: X=0.96530000 Y=0.46530000 Z=0.03470000 -4: X=0.03470000 Y=0.96530000 Z=0.46530000 -4: X=0.46530000 Y=0.03470000 Z=0.96530000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04290000 Y=0.04290000 Z=0.04290000 MULT= 4 ISPLIT= 4 -5: X=0.45710000 Y=0.95710000 Z=0.54290000 -5: X=0.54290000 Y=0.45710000 Z=0.95710000 -5: X=0.95710000 Y=0.54290000 Z=0.45710000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.00520000 Y=0.24170000 Z=0.59220000 MULT=12 ISPLIT= 8 -6: X=0.49480000 Y=0.75830000 Z=0.09220000 -6: X=0.50520000 Y=0.25830000 Z=0.40780000 -6: X=0.59220000 Y=0.00520000 Z=0.24170000 -6: X=0.99480000 Y=0.74170000 Z=0.90780000 -6: X=0.90780000 Y=0.99480000 Z=0.74170000 -6: X=0.09220000 Y=0.49480000 Z=0.75830000 -6: X=0.40780000 Y=0.50520000 Z=0.25830000 -6: X=0.24170000 Y=0.59220000 Z=0.00520000 -6: X=0.25830000 Y=0.40780000 Z=0.50520000 -6: X=0.74170000 Y=0.90780000 Z=0.99480000 -6: X=0.75830000 Y=0.09220000 Z=0.49480000 S NPT= 781 R0=.000100000 RMT= 1.96 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=0.04760000 Y=0.23160000 Z=0.28470000 MULT=12 ISPLIT= 8 -7: X=0.45240000 Y=0.76840000 Z=0.78470000 -7: X=0.54760000 Y=0.26840000 Z=0.71530000 -7: X=0.28470000 Y=0.04760000 Z=0.23160000 -7: X=0.95240000 Y=0.73160000 Z=0.21530000 -7: X=0.21530000 Y=0.95240000 Z=0.73160000 -7: X=0.78470000 Y=0.45240000 Z=0.76840000 -7: X=0.71530000 Y=0.54760000 Z=0.26840000 -7: X=0.23160000 Y=0.28470000 Z=0.04760000 -7: X=0.26840000 Y=0.71530000 Z=0.54760000 -7: X=0.73160000 Y=0.21530000 Z=0.95240000 -7: X=0.76840000 Y=0.78470000 Z=0.45240000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000