B LATTICE,NONEQUIV.ATOMS 11 74 Imma MODE OF CALC=RELA unit=bohr 12.780218 18.230188 28.213611 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.86130000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.13870000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 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=0.44800000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.55200000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.09890000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.90110000 Z=0.75000000 -3: X=0.25000000 Y=0.59890000 Z=0.75000000 -3: X=0.75000000 Y=0.40110000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.09760000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.90240000 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 -5: X=0.00000000 Y=0.09020000 Z=0.63410000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.90980000 Z=0.36590000 -5: X=0.00000000 Y=0.59020000 Z=0.36590000 -5: X=0.00000000 Y=0.40980000 Z=0.63410000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.17360000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.82640000 Y=0.00000000 Z=0.00000000 -6: X=0.17360000 Y=0.50000000 Z=0.00000000 -6: X=0.82640000 Y=0.50000000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 1.39 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00740000 Z=0.27530000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.99260000 Z=0.72470000 -7: X=0.00000000 Y=0.50740000 Z=0.72470000 -7: X=0.00000000 Y=0.49260000 Z=0.27530000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.19620000 Y=0.25000000 Z=0.16080000 MULT= 4 ISPLIT= 8 -8: X=0.80380000 Y=0.75000000 Z=0.83920000 -8: X=0.19620000 Y=0.75000000 Z=0.83920000 -8: X=0.80380000 Y=0.25000000 Z=0.16080000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.11190000 Z=0.03550000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.88810000 Z=0.96450000 -9: X=0.00000000 Y=0.61190000 Z=0.96450000 -9: X=0.00000000 Y=0.38810000 Z=0.03550000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.19770000 Y=0.06380000 Z=0.57950000 MULT= 8 ISPLIT= 8 -10: X=0.80230000 Y=0.93620000 Z=0.42050000 -10: X=0.19770000 Y=0.56380000 Z=0.42050000 -10: X=0.80230000 Y=0.43620000 Z=0.57950000 -10: X=0.80230000 Y=0.06380000 Z=0.57950000 -10: X=0.19770000 Y=0.93620000 Z=0.42050000 -10: X=0.80230000 Y=0.56380000 Z=0.42050000 -10: X=0.19770000 Y=0.43620000 Z=0.57950000 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 -11: X=0.00000000 Y=0.25000000 Z=0.67360000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.75000000 Z=0.32640000 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