P LATTICE,NONEQUIV.ATOMS 19 4 P21 MODE OF CALC=RELA unit=bohr 19.140847 13.244524 17.436314 90.000000 90.000000107.401000 ATOM -1: X=0.73807000 Y=0.27836000 Z=0.09586000 MULT= 2 ISPLIT= 8 -1: X=0.26193000 Y=0.72164000 Z=0.59586000 In NPT= 781 R0=.000010000 RMT= 2.14 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18826000 Y=0.19546000 Z=0.67157000 MULT= 2 ISPLIT= 8 -2: X=0.81174000 Y=0.80454000 Z=0.17157000 Mo NPT= 781 R0=.000010000 RMT= 1.70 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07909000 Y=0.42825000 Z=0.28428000 MULT= 2 ISPLIT= 8 -3: X=0.92091000 Y=0.57175000 Z=0.78428000 Mo NPT= 781 R0=.000010000 RMT= 1.70 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.54184000 Y=0.04823000 Z=0.78684000 MULT= 2 ISPLIT= 8 -4: X=0.45816000 Y=0.95177000 Z=0.28684000 Mo NPT= 781 R0=.000010000 RMT= 1.70 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.20300000 Y=0.84031000 Z=0.00207000 MULT= 2 ISPLIT= 8 -5: X=0.79700000 Y=0.15969000 Z=0.50207000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42063000 Y=0.45380000 Z=0.00600000 MULT= 2 ISPLIT= 8 -6: X=0.57937000 Y=0.54620000 Z=0.50600000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.24940000 Y=0.16830000 Z=0.84250000 MULT= 2 ISPLIT= 8 -7: X=0.75060000 Y=0.83170000 Z=0.34250000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.01330000 Y=0.17720000 Z=0.69200000 MULT= 2 ISPLIT= 8 -8: X=0.98670000 Y=0.82280000 Z=0.19200000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.79430000 Y=0.00910000 Z=0.06460000 MULT= 2 ISPLIT= 8 -9: X=0.20570000 Y=0.99090000 Z=0.56460000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.29170000 Y=0.43590000 Z=0.60630000 MULT= 2 ISPLIT= 8 -10: X=0.70830000 Y=0.56410000 Z=0.10630000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.17270000 Y=0.46960000 Z=0.12570000 MULT= 2 ISPLIT= 8 -11: X=0.82730000 Y=0.53040000 Z=0.62570000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.09660000 Y=0.21690000 Z=0.37030000 MULT= 2 ISPLIT= 8 -12: X=0.90340000 Y=0.78310000 Z=0.87030000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.10060000 Y=0.62230000 Z=0.75040000 MULT= 2 ISPLIT= 8 -13: X=0.89940000 Y=0.37770000 Z=0.25040000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -14: X=0.14070000 Y=0.64040000 Z=0.40260000 MULT= 2 ISPLIT= 8 -14: X=0.85930000 Y=0.35960000 Z=0.90260000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -15: X=0.53030000 Y=0.21410000 Z=0.65320000 MULT= 2 ISPLIT= 8 -15: X=0.46970000 Y=0.78590000 Z=0.15320000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -16: X=0.31230000 Y=0.02570000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.68770000 Y=0.97430000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -17: X=0.44320000 Y=0.83130000 Z=0.46050000 MULT= 2 ISPLIT= 8 -17: X=0.55680000 Y=0.16870000 Z=0.96050000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -18: X=0.60670000 Y=0.17070000 Z=0.28070000 MULT= 2 ISPLIT= 8 -18: X=0.39330000 Y=0.82930000 Z=0.78070000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -19: X=0.12790000 Y=0.94880000 Z=0.35070000 MULT= 2 ISPLIT= 8 -19: X=0.87210000 Y=0.05120000 Z=0.85070000 Li NPT= 781 R0=.000100000 RMT= 1.69 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000