P LATTICE,NONEQUIV.ATOMS 18 4 P21 MODE OF CALC=RELA unit=bohr 15.667719 13.502093 31.728502 90.000000 90.000000107.130000 ATOM -1: X=0.34910000 Y=0.21900000 Z=0.14300000 MULT= 2 ISPLIT= 8 -1: X=0.65090000 Y=0.78100000 Z=0.64300000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01650000 Y=0.21920000 Z=0.56070000 MULT= 2 ISPLIT= 8 -2: X=0.98350000 Y=0.78080000 Z=0.06070000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.43110000 Y=0.70390000 Z=0.42560000 MULT= 2 ISPLIT= 8 -3: X=0.56890000 Y=0.29610000 Z=0.92560000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.28480000 Y=0.33340000 Z=0.74160000 MULT= 2 ISPLIT= 8 -4: X=0.71520000 Y=0.66660000 Z=0.24160000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10840000 Y=0.11800000 Z=0.36470000 MULT= 2 ISPLIT= 8 -5: X=0.89160000 Y=0.88200000 Z=0.86470000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.84090000 Y=0.21741000 Z=0.15046000 MULT= 2 ISPLIT= 8 -6: X=0.15910000 Y=0.78259000 Z=0.65046000 Au NPT= 781 R0=.000005000 RMT= 2.46 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07310000 Y=0.60560000 Z=0.77871000 MULT= 2 ISPLIT= 8 -7: X=0.92690000 Y=0.39440000 Z=0.27871000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.74460000 Y=0.04420000 Z=0.02134000 MULT= 2 ISPLIT= 8 -8: X=0.25540000 Y=0.95580000 Z=0.52134000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.57770000 Y=0.01350000 Z=0.21711000 MULT= 2 ISPLIT= 8 -9: X=0.42230000 Y=0.98650000 Z=0.71711000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.10460000 Y=0.42440000 Z=0.08586000 MULT= 2 ISPLIT= 8 -10: X=0.89540000 Y=0.57560000 Z=0.58586000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.17570000 Y=0.64880000 Z=0.25244000 MULT= 2 ISPLIT= 8 -11: X=0.82430000 Y=0.35120000 Z=0.75244000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.49120000 Y=0.22480000 Z=0.54809000 MULT= 2 ISPLIT= 8 -12: X=0.50880000 Y=0.77520000 Z=0.04809000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.55910000 Y=0.15650000 Z=0.34238000 MULT= 2 ISPLIT= 8 -13: X=0.44090000 Y=0.84350000 Z=0.84238000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.10380000 Y=0.32380000 Z=0.95269000 MULT= 2 ISPLIT= 8 -14: X=0.89620000 Y=0.67620000 Z=0.45269000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.06510000 Y=0.90710000 Z=0.21879000 MULT= 2 ISPLIT= 8 -15: X=0.93490000 Y=0.09290000 Z=0.71879000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.36290000 Y=0.47320000 Z=0.57092000 MULT= 2 ISPLIT= 8 -16: X=0.63710000 Y=0.52680000 Z=0.07092000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.42100000 Y=0.39280000 Z=0.31093000 MULT= 2 ISPLIT= 8 -17: X=0.57900000 Y=0.60720000 Z=0.81093000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.21530000 Y=0.05770000 Z=0.95280000 MULT= 2 ISPLIT= 8 -18: X=0.78470000 Y=0.94230000 Z=0.45280000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000