P LATTICE,NONEQUIV.ATOMS 12 11 P21/m MODE OF CALC=RELA unit=bohr 17.757756 16.281880 19.745748 90.000000 90.000000 99.720000 ATOM -1: X=0.36460000 Y=0.32280000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.63540000 Y=0.67720000 Z=0.75000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.59520000 Y=0.16890000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.40480000 Y=0.83110000 Z=0.75000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.61250000 Y=0.45490000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.38750000 Y=0.54510000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41590000 Y=0.14590000 Z=0.08310000 MULT= 4 ISPLIT=15 -4: X=0.58410000 Y=0.85410000 Z=0.91690000 -4: X=0.58410000 Y=0.85410000 Z=0.58310000 -4: X=0.41590000 Y=0.14590000 Z=0.41690000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12550000 Y=0.19660000 Z=0.25000000 MULT= 2 ISPLIT=15 -5: X=0.87450000 Y=0.80340000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.31690000 Y=0.48900000 Z=0.09180000 MULT= 4 ISPLIT=15 -6: X=0.68310000 Y=0.51100000 Z=0.90820000 -6: X=0.68310000 Y=0.51100000 Z=0.59180000 -6: X=0.31690000 Y=0.48900000 Z=0.40820000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.57230000 Y=0.89840000 Z=0.25000000 MULT= 2 ISPLIT=15 -7: X=0.42770000 Y=0.10160000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.77070000 Y=0.19050000 Z=0.09360000 MULT= 4 ISPLIT=15 -8: X=0.22930000 Y=0.80950000 Z=0.90640000 -8: X=0.22930000 Y=0.80950000 Z=0.59360000 -8: X=0.77070000 Y=0.19050000 Z=0.40640000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21250000 Y=0.81650000 Z=0.25000000 MULT= 2 ISPLIT=15 -9: X=0.78750000 Y=0.18350000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.97550000 Y=0.51710000 Z=0.25000000 MULT= 2 ISPLIT=15 -10: X=0.02450000 Y=0.48290000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.08310000 Y=0.18810000 Z=0.60060000 MULT= 4 ISPLIT=15 -11: X=0.91690000 Y=0.81190000 Z=0.39940000 -11: X=0.91690000 Y=0.81190000 Z=0.10060000 -11: X=0.08310000 Y=0.18810000 Z=0.89940000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00660000 Y=0.74140000 Z=0.25000000 MULT= 2 ISPLIT=15 -12: X=0.99340000 Y=0.25860000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 2.00000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000