CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 25.191561 18.139481 6.196601 90.000000 90.000000 55.303000 ATOM -1: X=0.74800000 Y=0.37970000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25200000 Y=0.62030000 Z=0.00000000 W NPT= 781 R0=.000005000 RMT= 2.39 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.65150000 Y=0.12980000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.34850000 Y=0.87020000 Z=0.00000000 W NPT= 781 R0=.000005000 RMT= 2.39 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.87510000 Y=0.04650000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.12490000 Y=0.95350000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.28 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41680000 Y=0.31210000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.58320000 Y=0.68790000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.28 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.89490000 Y=0.63060000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.10510000 Y=0.36940000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.28 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000