P LATTICE,NONEQUIV.ATOMS 14 4 P21 MODE OF CALC=RELA unit=bohr 13.927471 9.936936 18.386657 90.000000 90.000000 90.875000 ATOM -1: X=0.88640000 Y=0.01050000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.11360000 Y=0.98950000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.43 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63890000 Y=0.48710000 Z=0.34720000 MULT= 2 ISPLIT= 8 -2: X=0.36110000 Y=0.51290000 Z=0.84720000 Ba NPT= 781 R0=.000010000 RMT= 2.43 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.57010000 Y=0.01010000 Z=0.62660000 MULT= 2 ISPLIT= 8 -3: X=0.42990000 Y=0.98990000 Z=0.12660000 Al NPT= 781 R0=.000100000 RMT= 1.58 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13200000 Y=0.48550000 Z=0.23340000 MULT= 2 ISPLIT= 8 -4: X=0.86800000 Y=0.51450000 Z=0.73340000 Al NPT= 781 R0=.000100000 RMT= 1.58 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.53240000 Y=0.25180000 Z=0.04640000 MULT= 2 ISPLIT= 8 -5: X=0.46760000 Y=0.74820000 Z=0.54640000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.94420000 Y=0.25190000 Z=0.25360000 MULT= 2 ISPLIT= 8 -6: X=0.05580000 Y=0.74810000 Z=0.75360000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.44470000 Y=0.23460000 Z=0.53610000 MULT= 2 ISPLIT= 8 -7: X=0.55530000 Y=0.76540000 Z=0.03610000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.03290000 Y=0.26770000 Z=0.73450000 MULT= 2 ISPLIT= 8 -8: X=0.96710000 Y=0.73230000 Z=0.23450000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.75530000 Y=0.03870000 Z=0.51100000 MULT= 2 ISPLIT= 8 -9: X=0.24470000 Y=0.96130000 Z=0.01100000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.15810000 Y=0.49360000 Z=0.41650000 MULT= 2 ISPLIT= 8 -10: X=0.84190000 Y=0.50640000 Z=0.91650000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.39910000 Y=0.00840000 Z=0.76190000 MULT= 2 ISPLIT= 8 -11: X=0.60090000 Y=0.99160000 Z=0.26190000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.13500000 Y=0.44850000 Z=0.05690000 MULT= 2 ISPLIT= 8 -12: X=0.86500000 Y=0.55150000 Z=0.55690000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.32180000 Y=0.71680000 Z=0.22860000 MULT= 2 ISPLIT= 8 -13: X=0.67820000 Y=0.28320000 Z=0.72860000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.29620000 Y=0.20760000 Z=0.24490000 MULT= 2 ISPLIT= 8 -14: X=0.70380000 Y=0.79240000 Z=0.74490000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000