P LATTICE,NONEQUIV.ATOMS 18 26 Pmc21 MODE OF CALC=RELA unit=bohr 7.006916 28.485732 34.942926 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.20711000 Z=0.22936000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.79289000 Z=0.72936000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.29612000 Z=0.59583000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.70388000 Z=0.09583000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.33040000 Z=0.19600000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.66960000 Z=0.69600000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.28090000 Z=0.31660000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.71910000 Z=0.81660000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.50000000 Y=0.09060000 Z=0.34860000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.90940000 Z=0.84860000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.07670000 Z=0.19350000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.92330000 Z=0.69350000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.50000000 Y=0.20690000 Z=0.07810000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.79310000 Z=0.57810000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.02000000 Z=0.99960000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.98000000 Z=0.49960000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.21720000 Z=0.50800000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.78280000 Z=0.00800000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.16900000 Z=0.62870000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.83100000 Z=0.12870000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.50000000 Y=0.70140000 Z=0.24920000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.29860000 Z=0.74920000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.57600000 Z=0.13010000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.42400000 Z=0.63010000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.50000000 Y=0.40650000 Z=0.47360000 MULT= 2 ISPLIT= 8 -13: X=0.50000000 Y=0.59350000 Z=0.97360000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -14: X=0.00000000 Y=0.38840000 Z=0.00040000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.61160000 Z=0.50040000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -15: X=0.00000000 Y=0.11000000 Z=0.82570000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.89000000 Z=0.32570000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -16: X=0.00000000 Y=0.52310000 Z=0.32490000 MULT= 2 ISPLIT= 8 -16: X=0.00000000 Y=0.47690000 Z=0.82490000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -17: X=0.00000000 Y=0.12290000 Z=0.07680000 MULT= 2 ISPLIT= 8 -17: X=0.00000000 Y=0.87710000 Z=0.57680000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -18: X=0.00000000 Y=0.53090000 Z=0.01550000 MULT= 2 ISPLIT= 8 -18: X=0.00000000 Y=0.46910000 Z=0.51550000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000