CXZ LATTICE,NONEQUIV.ATOMS 7 12 B2/m MODE OF CALC=RELA unit=bohr 32.975721 17.251310 8.664394 90.000000 90.000000 61.250000 ATOM -1: X=0.71559000 Y=0.68980000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.28441000 Y=0.31020000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 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=0.84841000 Y=0.37681000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.15159000 Y=0.62319000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 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=0.68426000 Y=0.43150000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.31574000 Y=0.56850000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.88622000 Y=0.64195000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.11378000 Y=0.35805000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.46043000 Y=0.25262000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.53957000 Y=0.74738000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.81636000 Y=0.09872000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.18364000 Y=0.90128000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000