CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 15.061117 15.798110 21.448392 90.000000 90.000000 74.600000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.07170000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.92830000 Pa NPT= 781 R0=.000005000 RMT= 2.00000 Z: 91.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.28850000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.71150000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.68190000 Y=0.33650000 Z=0.06370000 MULT= 4 ISPLIT=15 -3: X=0.31810000 Y=0.66350000 Z=0.93630000 -3: X=0.31810000 Y=0.16350000 Z=0.06370000 -3: X=0.68190000 Y=0.83650000 Z=0.93630000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50560000 Y=0.06240000 Z=0.37100000 MULT= 4 ISPLIT=15 -4: X=0.49440000 Y=0.93760000 Z=0.62900000 -4: X=0.49440000 Y=0.43760000 Z=0.37100000 -4: X=0.50560000 Y=0.56240000 Z=0.62900000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000