P LATTICE,NONEQUIV.ATOMS 17 4 P21 MODE OF CALC=RELA unit=bohr 13.054228 13.041000 24.925488 90.000000 90.000000 91.836000 ATOM -1: X=0.22643000 Y=0.30884000 Z=0.10243000 MULT= 2 ISPLIT= 8 -1: X=0.77357000 Y=0.69116000 Z=0.60243000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26941000 Y=0.18835000 Z=0.60310000 MULT= 2 ISPLIT= 8 -2: X=0.73059000 Y=0.81165000 Z=0.10310000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28732000 Y=0.72303000 Z=0.34267000 MULT= 2 ISPLIT= 8 -3: X=0.71268000 Y=0.27697000 Z=0.84267000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.78970000 Y=0.20470000 Z=0.37170000 MULT= 2 ISPLIT= 8 -4: X=0.21030000 Y=0.79530000 Z=0.87170000 As NPT= 781 R0=.000050000 RMT= 1.59 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.47810000 Y=0.41280000 Z=0.15930000 MULT= 2 ISPLIT= 8 -5: X=0.52190000 Y=0.58720000 Z=0.65930000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.14140000 Y=0.43440000 Z=0.63780000 MULT= 2 ISPLIT= 8 -6: X=0.85860000 Y=0.56560000 Z=0.13780000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.34790000 Y=0.58720000 Z=0.47210000 MULT= 2 ISPLIT= 8 -7: X=0.65210000 Y=0.41280000 Z=0.97210000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.02670000 Y=0.78870000 Z=0.55050000 MULT= 2 ISPLIT= 8 -8: X=0.97330000 Y=0.21130000 Z=0.05050000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.60280000 Y=0.06000000 Z=0.06870000 MULT= 2 ISPLIT= 8 -9: X=0.39720000 Y=0.94000000 Z=0.56870000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.23500000 Y=0.85000000 Z=0.21410000 MULT= 2 ISPLIT= 8 -10: X=0.76500000 Y=0.15000000 Z=0.71410000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.80730000 Y=0.20590000 Z=0.24170000 MULT= 2 ISPLIT= 8 -11: X=0.19270000 Y=0.79410000 Z=0.74170000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.54680000 Y=0.18400000 Z=0.36410000 MULT= 2 ISPLIT= 8 -12: X=0.45320000 Y=0.81600000 Z=0.86410000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.77700000 Y=0.44320000 Z=0.36740000 MULT= 2 ISPLIT= 8 -13: X=0.22300000 Y=0.55680000 Z=0.86740000 F NPT= 781 R0=.000100000 RMT= 1.51 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=0.03410000 Y=0.21500000 Z=0.37780000 MULT= 2 ISPLIT= 8 -14: X=0.96590000 Y=0.78500000 Z=0.87780000 F NPT= 781 R0=.000100000 RMT= 1.51 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 -15: X=0.21440000 Y=0.03690000 Z=0.86910000 MULT= 2 ISPLIT= 8 -15: X=0.78560000 Y=0.96310000 Z=0.36910000 F NPT= 781 R0=.000100000 RMT= 1.51 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 -16: X=0.22000000 Y=0.80100000 Z=0.00100000 MULT= 2 ISPLIT= 8 -16: X=0.78000000 Y=0.19900000 Z=0.50100000 F NPT= 781 R0=.000100000 RMT= 1.51 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 -17: X=0.72900000 Y=0.31100000 Z=0.11400000 MULT= 2 ISPLIT= 8 -17: X=0.27100000 Y=0.68900000 Z=0.61400000 Li NPT= 781 R0=.000100000 RMT= 1.58 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000