CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 16.860137 21.858462 9.163282 90.000000 90.000000 77.360000 ATOM -1: X=0.95777000 Y=0.38485000 Z=0.28452000 MULT= 4 ISPLIT= 8 -1: X=0.04223000 Y=0.61515000 Z=0.71548000 -1: X=0.04223000 Y=0.11515000 Z=0.28452000 -1: X=0.95777000 Y=0.88485000 Z=0.71548000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.25000000 Y=0.50000000 Z=0.25000000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.64770000 Y=0.31676000 Z=0.29478000 MULT= 4 ISPLIT= 8 -3: X=0.35230000 Y=0.68324000 Z=0.70522000 -3: X=0.35230000 Y=0.18324000 Z=0.29478000 -3: X=0.64770000 Y=0.81676000 Z=0.70522000 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.63920000 Y=0.12681000 Z=0.06388000 MULT= 4 ISPLIT= 8 -4: X=0.36080000 Y=0.87319000 Z=0.93612000 -4: X=0.36080000 Y=0.37319000 Z=0.06388000 -4: X=0.63920000 Y=0.62681000 Z=0.93612000 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 -5: X=0.86502000 Y=0.46428000 Z=0.04726000 MULT= 4 ISPLIT= 8 -5: X=0.13498000 Y=0.53572000 Z=0.95274000 -5: X=0.13498000 Y=0.03572000 Z=0.04726000 -5: X=0.86502000 Y=0.96428000 Z=0.95274000 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 -6: X=0.87597000 Y=0.09000000 Z=0.36728000 MULT= 4 ISPLIT= 8 -6: X=0.12403000 Y=0.91000000 Z=0.63272000 -6: X=0.12403000 Y=0.41000000 Z=0.36728000 -6: X=0.87597000 Y=0.59000000 Z=0.63272000 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 -7: X=0.00000000 Y=0.25000000 Z=0.14740000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.75000000 Z=0.85260000 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