R LATTICE,NONEQUIV.ATOMS 11 146 R3 MODE OF CALC=RELA unit=bohr 19.826062 19.826062 21.805737 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.64730000 Y=0.64730000 Z=0.64730000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.31110000 Y=0.31110000 Z=0.31110000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.46620000 Y=0.16160000 Z=0.79940000 MULT= 3 ISPLIT= 8 -4: X=0.16160000 Y=0.79940000 Z=0.46620000 -4: X=0.79940000 Y=0.46620000 Z=0.16160000 Nb NPT= 781 R0=.000010000 RMT= 1.75 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.19320000 Y=0.48829000 Z=0.84870000 MULT= 3 ISPLIT= 8 -5: X=0.48829000 Y=0.84870000 Z=0.19320000 -5: X=0.84870000 Y=0.19320000 Z=0.48829000 Nb NPT= 781 R0=.000010000 RMT= 1.75 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.59600000 Y=0.32201000 Z=0.05300000 MULT= 3 ISPLIT= 8 -6: X=0.32201000 Y=0.05300000 Z=0.59600000 -6: X=0.05300000 Y=0.59600000 Z=0.32201000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.33200000 Y=0.61220000 Z=0.03830000 MULT= 3 ISPLIT= 8 -7: X=0.61220000 Y=0.03830000 Z=0.33200000 -7: X=0.03830000 Y=0.33200000 Z=0.61220000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.22700000 Y=0.24000000 Z=0.93500000 MULT= 3 ISPLIT= 8 -8: X=0.24000000 Y=0.93500000 Z=0.22700000 -8: X=0.93500000 Y=0.22700000 Z=0.24000000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.47840000 Y=0.94701000 Z=0.94500000 MULT= 3 ISPLIT= 8 -9: X=0.94701000 Y=0.94500000 Z=0.47840000 -9: X=0.94500000 Y=0.47840000 Z=0.94701000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.70700000 Y=0.42001000 Z=0.42900000 MULT= 3 ISPLIT= 8 -10: X=0.42001000 Y=0.42900000 Z=0.70700000 -10: X=0.42900000 Y=0.70700000 Z=0.42001000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.70600000 Y=0.70800000 Z=0.14850000 MULT= 3 ISPLIT= 8 -11: X=0.70800000 Y=0.14850000 Z=0.70600000 -11: X=0.14850000 Y=0.70600000 Z=0.70800000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000