CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 19.350796 23.096233 17.381701 90.000000 90.000000 84.880000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.19404000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.80596000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61440000 Y=0.44480000 Z=0.18300000 MULT= 4 ISPLIT=15 -2: X=0.38560000 Y=0.55520000 Z=0.81700000 -2: X=0.38560000 Y=0.05520000 Z=0.18300000 -2: X=0.61440000 Y=0.94480000 Z=0.81700000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.68880000 Y=0.15000000 Z=0.33740000 MULT= 4 ISPLIT=15 -3: X=0.31120000 Y=0.85000000 Z=0.66260000 -3: X=0.31120000 Y=0.35000000 Z=0.33740000 -3: X=0.68880000 Y=0.65000000 Z=0.66260000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.51820000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.75000000 Z=0.48180000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.89030000 Y=0.07120000 Z=0.03250000 MULT= 4 ISPLIT=15 -5: X=0.10970000 Y=0.92880000 Z=0.96750000 -5: X=0.10970000 Y=0.42880000 Z=0.03250000 -5: X=0.89030000 Y=0.57120000 Z=0.96750000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.25000000 Z=0.65240000 MULT= 2 ISPLIT=15 -6: X=0.00000000 Y=0.75000000 Z=0.34760000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.96840000 Y=0.16030000 Z=0.44260000 MULT= 4 ISPLIT=15 -7: X=0.03160000 Y=0.83970000 Z=0.55740000 -7: X=0.03160000 Y=0.33970000 Z=0.44260000 -7: X=0.96840000 Y=0.66030000 Z=0.55740000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.89360000 Y=0.07270000 Z=0.17750000 MULT= 4 ISPLIT=15 -8: X=0.10640000 Y=0.92730000 Z=0.82250000 -8: X=0.10640000 Y=0.42730000 Z=0.17750000 -8: X=0.89360000 Y=0.57270000 Z=0.82250000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.95230000 Y=0.64660000 Z=0.03930000 MULT= 4 ISPLIT=15 -9: X=0.04770000 Y=0.35340000 Z=0.96070000 -9: X=0.04770000 Y=0.85340000 Z=0.03930000 -9: X=0.95230000 Y=0.14660000 Z=0.96070000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.83320000 Y=0.50340000 Z=0.03390000 MULT= 4 ISPLIT=15 -10: X=0.16680000 Y=0.49660000 Z=0.96610000 -10: X=0.16680000 Y=0.99660000 Z=0.03390000 -10: X=0.83320000 Y=0.00340000 Z=0.96610000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.84390000 Y=0.32430000 Z=0.19740000 MULT= 4 ISPLIT=15 -11: X=0.15610000 Y=0.67570000 Z=0.80260000 -11: X=0.15610000 Y=0.17570000 Z=0.19740000 -11: X=0.84390000 Y=0.82430000 Z=0.80260000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000