CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 20.341390 14.055405 10.176931 90.000000 90.000000 80.830000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.10870000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.89130000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61890000 Y=0.03520000 Z=0.22740000 MULT= 4 ISPLIT= 8 -2: X=0.38110000 Y=0.96480000 Z=0.77260000 -2: X=0.38110000 Y=0.46480000 Z=0.22740000 -2: X=0.61890000 Y=0.53520000 Z=0.77260000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.64370000 Y=0.40880000 Z=0.27470000 MULT= 4 ISPLIT= 8 -3: X=0.35630000 Y=0.59120000 Z=0.72530000 -3: X=0.35630000 Y=0.09120000 Z=0.27470000 -3: X=0.64370000 Y=0.90880000 Z=0.72530000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.83960000 Y=0.27130000 Z=0.41020000 MULT= 4 ISPLIT= 8 -4: X=0.16040000 Y=0.72870000 Z=0.58980000 -4: X=0.16040000 Y=0.22870000 Z=0.41020000 -4: X=0.83960000 Y=0.77130000 Z=0.58980000 P NPT= 781 R0=.000100000 RMT= 1.84 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000