CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 30.326325 10.355699 9.297453 90.000000 90.000000 88.100000 ATOM -1: X=0.68044000 Y=0.11194000 Z=0.23356000 MULT= 4 ISPLIT=15 -1: X=0.31956000 Y=0.88806000 Z=0.76644000 -1: X=0.31956000 Y=0.38806000 Z=0.23356000 -1: X=0.68044000 Y=0.61194000 Z=0.76644000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 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=0.19940000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.80060000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 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 -3: X=0.78400000 Y=0.16900000 Z=0.02600000 MULT= 4 ISPLIT=15 -3: X=0.21600000 Y=0.83100000 Z=0.97400000 -3: X=0.21600000 Y=0.33100000 Z=0.02600000 -3: X=0.78400000 Y=0.66900000 Z=0.97400000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.63990000 Y=0.39100000 Z=0.03400000 MULT= 4 ISPLIT=15 -4: X=0.36010000 Y=0.60900000 Z=0.96600000 -4: X=0.36010000 Y=0.10900000 Z=0.03400000 -4: X=0.63990000 Y=0.89100000 Z=0.96600000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.56880000 Y=0.07800000 Z=0.41800000 MULT= 4 ISPLIT=15 -5: X=0.43120000 Y=0.92200000 Z=0.58200000 -5: X=0.43120000 Y=0.42200000 Z=0.41800000 -5: X=0.56880000 Y=0.57800000 Z=0.58200000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000