P LATTICE,NONEQUIV.ATOMS 17 19 P212121 MODE OF CALC=RELA unit=bohr 12.750549 17.829944 20.853128 90.000000 90.000000 90.000000 ATOM -1: X=0.68484000 Y=0.22978000 Z=0.27042000 MULT= 4 ISPLIT= 8 -1: X=0.81516000 Y=0.77022000 Z=0.77042000 -1: X=0.18484000 Y=0.27022000 Z=0.72958000 -1: X=0.31516000 Y=0.72978000 Z=0.22958000 Ag NPT= 781 R0=.000010000 RMT= 2.19 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06457000 Y=0.69198000 Z=0.01304000 MULT= 4 ISPLIT= 8 -2: X=0.43543000 Y=0.30802000 Z=0.51304000 -2: X=0.56457000 Y=0.80802000 Z=0.98696000 -2: X=0.93543000 Y=0.19198000 Z=0.48696000 Ag NPT= 781 R0=.000010000 RMT= 2.19 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47096000 Y=0.10349000 Z=0.07377000 MULT= 4 ISPLIT= 8 -3: X=0.02904000 Y=0.89651000 Z=0.57377000 -3: X=0.97096000 Y=0.39651000 Z=0.92623000 -3: X=0.52904000 Y=0.60349000 Z=0.42623000 Ag NPT= 781 R0=.000010000 RMT= 2.19 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.55950000 Y=0.03270000 Z=0.34030000 MULT= 4 ISPLIT= 8 -4: X=0.94050000 Y=0.96730000 Z=0.84030000 -4: X=0.05950000 Y=0.46730000 Z=0.65970000 -4: X=0.44050000 Y=0.53270000 Z=0.15970000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.17070000 Y=0.60710000 Z=0.48770000 MULT= 4 ISPLIT= 8 -5: X=0.32930000 Y=0.39290000 Z=0.98770000 -5: X=0.67070000 Y=0.89290000 Z=0.51230000 -5: X=0.82930000 Y=0.10710000 Z=0.01230000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04350000 Y=0.34820000 Z=0.31140000 MULT= 4 ISPLIT= 8 -6: X=0.45650000 Y=0.65180000 Z=0.81140000 -6: X=0.54350000 Y=0.15180000 Z=0.68860000 -6: X=0.95650000 Y=0.84820000 Z=0.18860000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.26510000 Y=0.06150000 Z=0.79660000 MULT= 4 ISPLIT= 8 -7: X=0.23490000 Y=0.93850000 Z=0.29660000 -7: X=0.76510000 Y=0.43850000 Z=0.20340000 -7: X=0.73490000 Y=0.56150000 Z=0.70340000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.26570000 Y=0.17430000 Z=0.37790000 MULT= 4 ISPLIT= 8 -8: X=0.23430000 Y=0.82570000 Z=0.87790000 -8: X=0.76570000 Y=0.32570000 Z=0.62210000 -8: X=0.73430000 Y=0.67430000 Z=0.12210000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.16220000 Y=0.02300000 Z=0.00420000 MULT= 4 ISPLIT= 8 -9: X=0.33780000 Y=0.97700000 Z=0.50420000 -9: X=0.66220000 Y=0.47700000 Z=0.99580000 -9: X=0.83780000 Y=0.52300000 Z=0.49580000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.01380000 Y=0.09660000 Z=0.19180000 MULT= 4 ISPLIT= 8 -10: X=0.48620000 Y=0.90340000 Z=0.69180000 -10: X=0.51380000 Y=0.40340000 Z=0.80820000 -10: X=0.98620000 Y=0.59660000 Z=0.30820000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.32330000 Y=0.29240000 Z=0.18670000 MULT= 4 ISPLIT= 8 -11: X=0.17670000 Y=0.70760000 Z=0.68670000 -11: X=0.82330000 Y=0.20760000 Z=0.81330000 -11: X=0.67670000 Y=0.79240000 Z=0.31330000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.09470000 Y=0.48070000 Z=0.12530000 MULT= 4 ISPLIT= 8 -12: X=0.40530000 Y=0.51930000 Z=0.62530000 -12: X=0.59470000 Y=0.01930000 Z=0.87470000 -12: X=0.90530000 Y=0.98070000 Z=0.37470000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.47350000 Y=0.03530000 Z=0.76710000 MULT= 4 ISPLIT= 8 -13: X=0.02650000 Y=0.96470000 Z=0.26710000 -13: X=0.97350000 Y=0.46470000 Z=0.23290000 -13: X=0.52650000 Y=0.53530000 Z=0.73290000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.20250000 Y=0.26380000 Z=0.28400000 MULT= 4 ISPLIT= 8 -14: X=0.29750000 Y=0.73620000 Z=0.78400000 -14: X=0.70250000 Y=0.23620000 Z=0.71600000 -14: X=0.79750000 Y=0.76380000 Z=0.21600000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.35110000 Y=0.02800000 Z=0.37600000 MULT= 4 ISPLIT= 8 -15: X=0.14890000 Y=0.97200000 Z=0.87600000 -15: X=0.85110000 Y=0.47200000 Z=0.62400000 -15: X=0.64890000 Y=0.52800000 Z=0.12400000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.29620000 Y=0.42660000 Z=0.11730000 MULT= 4 ISPLIT= 8 -16: X=0.20380000 Y=0.57340000 Z=0.61730000 -16: X=0.79620000 Y=0.07340000 Z=0.88270000 -16: X=0.70380000 Y=0.92660000 Z=0.38270000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.00250000 Y=0.07440000 Z=0.06890000 MULT= 4 ISPLIT= 8 -17: X=0.49750000 Y=0.92560000 Z=0.56890000 -17: X=0.50250000 Y=0.42560000 Z=0.93110000 -17: X=0.99750000 Y=0.57440000 Z=0.43110000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000