CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 23.897477 10.251197 9.036670 90.000000 90.000000 76.090000 ATOM -1: X=0.86216000 Y=0.27977000 Z=0.25910000 MULT= 4 ISPLIT= 8 -1: X=0.13784000 Y=0.72023000 Z=0.74090000 -1: X=0.13784000 Y=0.22023000 Z=0.25910000 -1: X=0.86216000 Y=0.77977000 Z=0.74090000 Sb NPT= 781 R0=.000010000 RMT= 1.91 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.70290000 Y=0.37520000 Z=0.42010000 MULT= 4 ISPLIT= 8 -2: X=0.29710000 Y=0.62480000 Z=0.57990000 -2: X=0.29710000 Y=0.12480000 Z=0.42010000 -2: X=0.70290000 Y=0.87520000 Z=0.57990000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.60290000 Y=0.05100000 Z=0.08530000 MULT= 4 ISPLIT= 8 -3: X=0.39710000 Y=0.94900000 Z=0.91470000 -3: X=0.39710000 Y=0.44900000 Z=0.08530000 -3: X=0.60290000 Y=0.55100000 Z=0.91470000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.08060000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.91940000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000