CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 12.876594 9.106590 17.342017 90.000000 90.000000 45.024000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.62500000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.37500000 Zn NPT= 781 R0=.000050000 RMT= 1.95 Z: 30.00000 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=0.12470000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.87530000 W NPT= 781 R0=.000005000 RMT= 1.86 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.82130000 Y=0.12220000 Z=0.20060000 MULT= 4 ISPLIT= 8 -3: X=0.17870000 Y=0.87780000 Z=0.79940000 -3: X=0.17870000 Y=0.37780000 Z=0.20060000 -3: X=0.82130000 Y=0.62220000 Z=0.79940000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.80660000 Y=0.26450000 Z=0.45070000 MULT= 4 ISPLIT= 8 -4: X=0.19340000 Y=0.73550000 Z=0.54930000 -4: X=0.19340000 Y=0.23550000 Z=0.45070000 -4: X=0.80660000 Y=0.76450000 Z=0.54930000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000