CXZ LATTICE,NONEQUIV.ATOMS 3 5 B2 MODE OF CALC=RELA unit=bohr 14.021768 26.645138 8.106925 90.000000 90.000000 88.000000 ATOM -1: X=0.95000000 Y=0.24500000 Z=0.27000000 MULT= 2 ISPLIT= 8 -1: X=0.05000000 Y=0.75500000 Z=0.27000000 Po NPT= 781 R0=.000005000 RMT= 2.50000 Z: 84.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.81000000 Y=0.57000000 Z=0.30000000 MULT= 2 ISPLIT= 8 -2: X=0.19000000 Y=0.43000000 Z=0.30000000 Po NPT= 781 R0=.000005000 RMT= 2.50000 Z: 84.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65000000 Y=0.07000000 Z=0.40000000 MULT= 2 ISPLIT= 8 -3: X=0.35000000 Y=0.93000000 Z=0.40000000 Po NPT= 781 R0=.000005000 RMT= 2.50000 Z: 84.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000