CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 25.265071 18.222629 6.113075 90.000000 90.000000 55.412000 ATOM -1: X=0.75180000 Y=0.37120000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.24820000 Y=0.62880000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.36 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.64890000 Y=0.13550000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.35110000 Y=0.86450000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.36 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.87300000 Y=0.04710000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.12700000 Y=0.95290000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.30 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=0.41450000 Y=0.31450000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.58550000 Y=0.68550000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.30 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=0.89650000 Y=0.62750000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.10350000 Y=0.37250000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000