P LATTICE,NONEQUIV.ATOMS 10 33 Pna21 MODE OF CALC=RELA unit=bohr 24.122354 16.109915 10.198852 90.000000 90.000000 90.000000 ATOM -1: X=0.08508000 Y=0.82421000 Z=0.25020000 MULT= 4 ISPLIT= 8 -1: X=0.91492000 Y=0.17579000 Z=0.75020000 -1: X=0.41492000 Y=0.32421000 Z=0.75020000 -1: X=0.58508000 Y=0.67579000 Z=0.25020000 Y NPT= 781 R0=.000010000 RMT= 2.20 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29642000 Y=0.53055000 Z=0.25310000 MULT= 4 ISPLIT= 8 -2: X=0.70358000 Y=0.46945000 Z=0.75310000 -2: X=0.20358000 Y=0.03055000 Z=0.75310000 -2: X=0.79642000 Y=0.96945000 Z=0.25310000 Se NPT= 781 R0=.000050000 RMT= 1.64 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08056000 Y=0.23496000 Z=0.29840000 MULT= 4 ISPLIT= 8 -3: X=0.91944000 Y=0.76504000 Z=0.79840000 -3: X=0.41944000 Y=0.73496000 Z=0.79840000 -3: X=0.58056000 Y=0.26504000 Z=0.29840000 Se NPT= 781 R0=.000050000 RMT= 1.64 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11940000 Y=0.49310000 Z=0.78510000 MULT= 4 ISPLIT= 8 -4: X=0.88060000 Y=0.50690000 Z=0.28510000 -4: X=0.38060000 Y=0.99310000 Z=0.28510000 -4: X=0.61940000 Y=0.00690000 Z=0.78510000 Na NPT= 781 R0=.000100000 RMT= 2.25 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 -5: X=0.02530000 Y=0.28370000 Z=0.02020000 MULT= 4 ISPLIT= 8 -5: X=0.97470000 Y=0.71630000 Z=0.52020000 -5: X=0.47470000 Y=0.78370000 Z=0.52020000 -5: X=0.52530000 Y=0.21630000 Z=0.02020000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -6: X=0.28580000 Y=0.45140000 Z=0.53460000 MULT= 4 ISPLIT= 8 -6: X=0.71420000 Y=0.54860000 Z=0.03460000 -6: X=0.21420000 Y=0.95140000 Z=0.03460000 -6: X=0.78580000 Y=0.04860000 Z=0.53460000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -7: X=0.01680000 Y=0.06460000 Z=0.37600000 MULT= 4 ISPLIT= 8 -7: X=0.98320000 Y=0.93540000 Z=0.87600000 -7: X=0.48320000 Y=0.56460000 Z=0.87600000 -7: X=0.51680000 Y=0.43540000 Z=0.37600000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.17320000 Y=0.59390000 Z=0.20140000 MULT= 4 ISPLIT= 8 -8: X=0.82680000 Y=0.40610000 Z=0.70140000 -8: X=0.32680000 Y=0.09390000 Z=0.70140000 -8: X=0.67320000 Y=0.90610000 Z=0.20140000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.29820000 Y=0.37460000 Z=0.05610000 MULT= 4 ISPLIT= 8 -9: X=0.70180000 Y=0.62540000 Z=0.55610000 -9: X=0.20180000 Y=0.87460000 Z=0.55610000 -9: X=0.79820000 Y=0.12540000 Z=0.05610000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.01500000 Y=0.34960000 Z=0.49320000 MULT= 4 ISPLIT= 8 -10: X=0.98500000 Y=0.65040000 Z=0.99320000 -10: X=0.48500000 Y=0.84960000 Z=0.99320000 -10: X=0.51500000 Y=0.15040000 Z=0.49320000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000