P LATTICE,NONEQUIV.ATOMS 12 19 P212121 MODE OF CALC=RELA unit=bohr 14.229638 14.853247 23.564885 90.000000 90.000000 90.000000 ATOM -1: X=0.47350000 Y=0.40100000 Z=0.36120000 MULT= 4 ISPLIT= 8 -1: X=0.02650000 Y=0.59900000 Z=0.86120000 -1: X=0.97350000 Y=0.09900000 Z=0.63880000 -1: X=0.52650000 Y=0.90100000 Z=0.13880000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30570000 Y=0.22170000 Z=0.18660000 MULT= 4 ISPLIT= 8 -2: X=0.19430000 Y=0.77830000 Z=0.68660000 -2: X=0.80570000 Y=0.27830000 Z=0.81340000 -2: X=0.69430000 Y=0.72170000 Z=0.31340000 Ag NPT= 781 R0=.000010000 RMT= 2.27 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=0.69530000 Y=0.22580000 Z=0.20390000 MULT= 4 ISPLIT= 8 -3: X=0.80470000 Y=0.77420000 Z=0.70390000 -3: X=0.19530000 Y=0.27420000 Z=0.79610000 -3: X=0.30470000 Y=0.72580000 Z=0.29610000 Ag NPT= 781 R0=.000010000 RMT= 2.27 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=0.16220000 Y=0.30000000 Z=0.47300000 MULT= 4 ISPLIT= 8 -4: X=0.33780000 Y=0.70000000 Z=0.97300000 -4: X=0.66220000 Y=0.20000000 Z=0.52700000 -4: X=0.83780000 Y=0.80000000 Z=0.02700000 Ag NPT= 781 R0=.000010000 RMT= 2.27 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 -5: X=0.68600000 Y=0.29300000 Z=0.00300000 MULT= 4 ISPLIT= 8 -5: X=0.81400000 Y=0.70700000 Z=0.50300000 -5: X=0.18600000 Y=0.20700000 Z=0.99700000 -5: X=0.31400000 Y=0.79300000 Z=0.49700000 O NPT= 781 R0=.000100000 RMT= 1.02 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=0.06500000 Y=0.01600000 Z=0.10000000 MULT= 4 ISPLIT= 8 -6: X=0.43500000 Y=0.98400000 Z=0.60000000 -6: X=0.56500000 Y=0.48400000 Z=0.90000000 -6: X=0.93500000 Y=0.51600000 Z=0.40000000 O NPT= 781 R0=.000100000 RMT= 1.02 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=0.46200000 Y=0.49000000 Z=0.07000000 MULT= 4 ISPLIT= 8 -7: X=0.03800000 Y=0.51000000 Z=0.57000000 -7: X=0.96200000 Y=0.01000000 Z=0.93000000 -7: X=0.53800000 Y=0.99000000 Z=0.43000000 O NPT= 781 R0=.000100000 RMT= 1.02 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=0.00300000 Y=0.33400000 Z=0.20700000 MULT= 4 ISPLIT= 8 -8: X=0.49700000 Y=0.66600000 Z=0.70700000 -8: X=0.50300000 Y=0.16600000 Z=0.79300000 -8: X=0.99700000 Y=0.83400000 Z=0.29300000 O NPT= 781 R0=.000100000 RMT= 1.02 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=0.16700000 Y=0.04000000 Z=0.35200000 MULT= 4 ISPLIT= 8 -9: X=0.33300000 Y=0.96000000 Z=0.85200000 -9: X=0.66700000 Y=0.46000000 Z=0.64800000 -9: X=0.83300000 Y=0.54000000 Z=0.14800000 O NPT= 781 R0=.000100000 RMT= 1.02 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=0.14100000 Y=0.56900000 Z=0.15100000 MULT= 4 ISPLIT= 8 -10: X=0.35900000 Y=0.43100000 Z=0.65100000 -10: X=0.64100000 Y=0.93100000 Z=0.84900000 -10: X=0.85900000 Y=0.06900000 Z=0.34900000 O NPT= 781 R0=.000100000 RMT= 1.02 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=0.08800000 Y=0.11000000 Z=0.00400000 MULT= 4 ISPLIT= 8 -11: X=0.41200000 Y=0.89000000 Z=0.50400000 -11: X=0.58800000 Y=0.39000000 Z=0.99600000 -11: X=0.91200000 Y=0.61000000 Z=0.49600000 N NPT= 781 R0=.000100000 RMT= 0.97 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.48400000 Y=0.02000000 Z=0.83300000 MULT= 4 ISPLIT= 8 -12: X=0.01600000 Y=0.98000000 Z=0.33300000 -12: X=0.98400000 Y=0.48000000 Z=0.16700000 -12: X=0.51600000 Y=0.52000000 Z=0.66700000 N NPT= 781 R0=.000100000 RMT= 0.97 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000