CXZ LATTICE,NONEQUIV.ATOMS 9 5 B2 MODE OF CALC=RELA unit=bohr 14.526325 16.438728 8.388494 90.000000 90.000000 72.920000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.69890000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.16 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 -2: X=0.00000000 Y=0.50000000 Z=0.19830000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.16 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 -3: X=0.81170000 Y=0.06230000 Z=0.19100000 MULT= 2 ISPLIT= 8 -3: X=0.18830000 Y=0.93770000 Z=0.19100000 Be NPT= 781 R0=.000100000 RMT= 1.32 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=0.68510000 Y=0.43920000 Z=0.18880000 MULT= 2 ISPLIT= 8 -4: X=0.31490000 Y=0.56080000 Z=0.18880000 Be NPT= 781 R0=.000100000 RMT= 1.32 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.00000000 Y=0.50000000 Z=0.87840000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.84760000 Y=0.49550000 Z=0.35020000 MULT= 2 ISPLIT= 8 -7: X=0.15240000 Y=0.50450000 Z=0.35020000 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.84370000 Y=0.00400000 Z=0.53860000 MULT= 2 ISPLIT= 8 -8: X=0.15630000 Y=0.99600000 Z=0.53860000 O NPT= 781 R0=.000100000 RMT= 1.35 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=0.74820000 Y=0.25010000 Z=0.18530000 MULT= 2 ISPLIT= 8 -9: X=0.25180000 Y=0.74990000 Z=0.18530000 F NPT= 781 R0=.000100000 RMT= 1.61 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000