CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 23.683938 15.569076 19.416936 90.000000 90.000000 72.608000 ATOM -1: X=0.92330000 Y=0.23080000 Z=0.03780000 MULT= 4 ISPLIT= 8 -1: X=0.07670000 Y=0.76920000 Z=0.96220000 -1: X=0.07670000 Y=0.26920000 Z=0.03780000 -1: X=0.92330000 Y=0.73080000 Z=0.96220000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.92510000 Y=0.06400000 Z=0.19010000 MULT= 4 ISPLIT= 8 -2: X=0.07490000 Y=0.93600000 Z=0.80990000 -2: X=0.07490000 Y=0.43600000 Z=0.19010000 -2: X=0.92510000 Y=0.56400000 Z=0.80990000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.79120000 Y=0.19310000 Z=0.30170000 MULT= 4 ISPLIT= 8 -3: X=0.20880000 Y=0.80690000 Z=0.69830000 -3: X=0.20880000 Y=0.30690000 Z=0.30170000 -3: X=0.79120000 Y=0.69310000 Z=0.69830000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.83170000 Y=0.37260000 Z=0.41270000 MULT= 4 ISPLIT= 8 -4: X=0.16830000 Y=0.62740000 Z=0.58730000 -4: X=0.16830000 Y=0.12740000 Z=0.41270000 -4: X=0.83170000 Y=0.87260000 Z=0.58730000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.57680000 Y=0.26790000 Z=0.06440000 MULT= 4 ISPLIT= 8 -5: X=0.42320000 Y=0.73210000 Z=0.93560000 -5: X=0.42320000 Y=0.23210000 Z=0.06440000 -5: X=0.57680000 Y=0.76790000 Z=0.93560000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000