P LATTICE,NONEQUIV.ATOMS 14 11 P21/m MODE OF CALC=RELA unit=bohr 18.640826 13.403827 13.197847 90.000000 90.000000 91.027000 ATOM -1: X=0.88270000 Y=0.50590000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.11730000 Y=0.49410000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63820000 Y=0.01870000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.36180000 Y=0.98130000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24500000 Y=0.71860000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.75500000 Y=0.28140000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.07 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.56 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.56 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 -6: X=0.27160000 Y=0.21110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.72840000 Y=0.78890000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 1.56 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 -7: X=0.51080000 Y=0.57750000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.48920000 Y=0.42250000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.64 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=0.36080000 Y=0.00310000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.63920000 Y=0.99690000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.64 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=0.94360000 Y=0.00590000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.05640000 Y=0.99410000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.64 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=0.17910000 Y=0.41110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.82090000 Y=0.58890000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.64 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=0.63930000 Y=0.35440000 Z=0.03190000 MULT= 4 ISPLIT= 8 -11: X=0.36070000 Y=0.64560000 Z=0.96810000 -11: X=0.36070000 Y=0.64560000 Z=0.53190000 -11: X=0.63930000 Y=0.35440000 Z=0.46810000 F NPT= 781 R0=.000100000 RMT= 1.64 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=0.38490000 Y=0.30180000 Z=0.06480000 MULT= 4 ISPLIT= 8 -12: X=0.61510000 Y=0.69820000 Z=0.93520000 -12: X=0.61510000 Y=0.69820000 Z=0.56480000 -12: X=0.38490000 Y=0.30180000 Z=0.43520000 F NPT= 781 R0=.000100000 RMT= 1.64 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=0.06920000 Y=0.77890000 Z=0.03670000 MULT= 4 ISPLIT= 8 -13: X=0.93080000 Y=0.22110000 Z=0.96330000 -13: X=0.93080000 Y=0.22110000 Z=0.53670000 -13: X=0.06920000 Y=0.77890000 Z=0.46330000 F NPT= 781 R0=.000100000 RMT= 1.64 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=0.16290000 Y=0.11280000 Z=0.06120000 MULT= 4 ISPLIT= 8 -14: X=0.83710000 Y=0.88720000 Z=0.93880000 -14: X=0.83710000 Y=0.88720000 Z=0.56120000 -14: X=0.16290000 Y=0.11280000 Z=0.43880000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000