P LATTICE,NONEQUIV.ATOMS 17 31 Pmn21 MODE OF CALC=RELA unit=bohr 14.526325 33.493506 8.301567 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35782000 Z=0.55344000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.64218000 Z=0.05344000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.85076000 Z=0.07585000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.14924000 Z=0.57585000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.31290000 Y=0.45980000 Z=0.07100000 MULT= 4 ISPLIT= 8 -3: X=0.18710000 Y=0.54020000 Z=0.57100000 -3: X=0.68710000 Y=0.45980000 Z=0.07100000 -3: X=0.81290000 Y=0.54020000 Z=0.57100000 Be NPT= 781 R0=.000100000 RMT= 1.37 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17440000 Y=0.03680000 Z=0.14220000 MULT= 4 ISPLIT= 8 -4: X=0.32560000 Y=0.96320000 Z=0.64220000 -4: X=0.82560000 Y=0.03680000 Z=0.14220000 -4: X=0.67440000 Y=0.96320000 Z=0.64220000 Be NPT= 781 R0=.000100000 RMT= 1.37 Z: 4.00000 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=0.51900000 Z=0.06600000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.48100000 Z=0.56600000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 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=0.00880000 Z=0.63940000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.99120000 Z=0.13940000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.15880000 Y=0.68250000 Z=0.48270000 MULT= 4 ISPLIT= 8 -7: X=0.34120000 Y=0.31750000 Z=0.98270000 -7: X=0.84120000 Y=0.68250000 Z=0.48270000 -7: X=0.65880000 Y=0.31750000 Z=0.98270000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16330000 Y=0.19350000 Z=0.07210000 MULT= 4 ISPLIT= 8 -8: X=0.33670000 Y=0.80650000 Z=0.57210000 -8: X=0.83670000 Y=0.19350000 Z=0.07210000 -8: X=0.66330000 Y=0.80650000 Z=0.57210000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.52630000 Z=0.75600000 MULT= 2 ISPLIT= 8 -9: X=0.50000000 Y=0.47370000 Z=0.25600000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.15660000 Y=0.51255000 Z=0.21810000 MULT= 4 ISPLIT= 8 -10: X=0.34340000 Y=0.48745000 Z=0.71810000 -10: X=0.84340000 Y=0.51255000 Z=0.21810000 -10: X=0.65660000 Y=0.48745000 Z=0.71810000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.00000000 Y=0.01050000 Z=0.32570000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.98950000 Z=0.82570000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.15500000 Y=0.00622000 Z=0.79170000 MULT= 4 ISPLIT= 8 -12: X=0.34500000 Y=0.99378000 Z=0.29170000 -12: X=0.84500000 Y=0.00622000 Z=0.79170000 -12: X=0.65500000 Y=0.99378000 Z=0.29170000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.24290000 Y=0.37402000 Z=0.07760000 MULT= 4 ISPLIT= 8 -13: X=0.25710000 Y=0.62598000 Z=0.57760000 -13: X=0.75710000 Y=0.37402000 Z=0.07760000 -13: X=0.74290000 Y=0.62598000 Z=0.57760000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.00000000 Y=0.66900000 Z=0.33970000 MULT= 2 ISPLIT= 8 -14: X=0.50000000 Y=0.33100000 Z=0.83970000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -15: X=0.30230000 Y=0.24222000 Z=0.01050000 MULT= 4 ISPLIT= 8 -15: X=0.19770000 Y=0.75778000 Z=0.51050000 -15: X=0.69770000 Y=0.24222000 Z=0.01050000 -15: X=0.80230000 Y=0.75778000 Z=0.51050000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.00000000 Y=0.22600000 Z=0.04260000 MULT= 2 ISPLIT= 8 -16: X=0.50000000 Y=0.77400000 Z=0.54260000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -17: X=0.20450000 Y=0.12447000 Z=0.14990000 MULT= 4 ISPLIT= 8 -17: X=0.29550000 Y=0.87553000 Z=0.64990000 -17: X=0.79550000 Y=0.12447000 Z=0.14990000 -17: X=0.70450000 Y=0.87553000 Z=0.64990000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000