B LATTICE,NONEQUIV.ATOMS 9 140 I4/mcm MODE OF CALC=RELA unit=bohr 34.020740 34.020740 21.170602 90.000000 90.000000 90.000000 ATOM -1: X=0.70980000 Y=0.20980000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.29020000 Y=0.79020000 Z=0.00000000 -1: X=0.79020000 Y=0.70980000 Z=0.00000000 -1: X=0.20980000 Y=0.29020000 Z=0.00000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.20040000 Y=0.00000000 Z=0.25000000 MULT= 8 ISPLIT= 8 -2: X=0.79960000 Y=0.00000000 Z=0.75000000 -2: X=0.00000000 Y=0.20040000 Z=0.25000000 -2: X=0.00000000 Y=0.79960000 Z=0.75000000 -2: X=0.79960000 Y=0.00000000 Z=0.25000000 -2: X=0.20040000 Y=0.00000000 Z=0.75000000 -2: X=0.00000000 Y=0.79960000 Z=0.25000000 -2: X=0.00000000 Y=0.20040000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12760000 Y=0.62760000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.87240000 Y=0.37240000 Z=0.00000000 -4: X=0.37240000 Y=0.12760000 Z=0.00000000 -4: X=0.62760000 Y=0.87240000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.46 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.46 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17600000 Y=0.67600000 Z=0.19960000 MULT= 8 ISPLIT= 8 -6: X=0.82400000 Y=0.32400000 Z=0.80040000 -6: X=0.32400000 Y=0.17600000 Z=0.19960000 -6: X=0.67600000 Y=0.82400000 Z=0.80040000 -6: X=0.82400000 Y=0.32400000 Z=0.19960000 -6: X=0.17600000 Y=0.67600000 Z=0.80040000 -6: X=0.67600000 Y=0.82400000 Z=0.19960000 -6: X=0.32400000 Y=0.17600000 Z=0.80040000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -7: X=0.00000000 Y=0.00000000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.01250000 Y=0.34390000 Z=0.00000000 MULT= 8 ISPLIT= 8 -8: X=0.98750000 Y=0.65610000 Z=0.00000000 -8: X=0.65610000 Y=0.01250000 Z=0.00000000 -8: X=0.34390000 Y=0.98750000 Z=0.00000000 -8: X=0.98750000 Y=0.34390000 Z=0.50000000 -8: X=0.01250000 Y=0.65610000 Z=0.50000000 -8: X=0.65610000 Y=0.98750000 Z=0.50000000 -8: X=0.34390000 Y=0.01250000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.10900000 Y=0.11040000 Z=0.00000000 MULT= 8 ISPLIT= 8 -9: X=0.89100000 Y=0.88960000 Z=0.00000000 -9: X=0.88960000 Y=0.10900000 Z=0.00000000 -9: X=0.11040000 Y=0.89100000 Z=0.00000000 -9: X=0.89100000 Y=0.11040000 Z=0.50000000 -9: X=0.10900000 Y=0.88960000 Z=0.50000000 -9: X=0.88960000 Y=0.89100000 Z=0.50000000 -9: X=0.11040000 Y=0.10900000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000