R LATTICE,NONEQUIV.ATOMS 12 146 R3 MODE OF CALC=RELA unit=bohr 19.197540 19.197540 27.975693 90.000000 90.000000120.000000 ATOM -1: X=0.25503000 Y=0.25503000 Z=0.25503000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.06 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.77380000 Y=0.77380000 Z=0.77380000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.06 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.48460000 Y=0.89589000 Z=0.10950000 MULT= 3 ISPLIT= 8 -3: X=0.89589000 Y=0.10950000 Z=0.48460000 -3: X=0.10950000 Y=0.48460000 Z=0.89589000 Si NPT= 781 R0=.000100000 RMT= 1.39 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 -4: X=0.45270000 Y=0.55629000 Z=0.98110000 MULT= 3 ISPLIT= 8 -4: X=0.55629000 Y=0.98110000 Z=0.45270000 -4: X=0.98110000 Y=0.45270000 Z=0.55629000 Si NPT= 781 R0=.000100000 RMT= 1.39 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=0.52357000 Y=0.52357000 Z=0.52357000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -6: X=0.23110000 Y=0.00859000 Z=0.78110000 MULT= 3 ISPLIT= 8 -6: X=0.00859000 Y=0.78110000 Z=0.23110000 -6: X=0.78110000 Y=0.23110000 Z=0.00859000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -7: X=0.64010000 Y=0.55909000 Z=0.85910000 MULT= 3 ISPLIT= 8 -7: X=0.55909000 Y=0.85910000 Z=0.64010000 -7: X=0.85910000 Y=0.64010000 Z=0.55909000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -8: X=0.36210000 Y=0.08209000 Z=0.07610000 MULT= 3 ISPLIT= 8 -8: X=0.08209000 Y=0.07610000 Z=0.36210000 -8: X=0.07610000 Y=0.36210000 Z=0.08209000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -9: X=0.46000000 Y=0.40201000 Z=0.14200000 MULT= 3 ISPLIT= 8 -9: X=0.40201000 Y=0.14200000 Z=0.46000000 -9: X=0.14200000 Y=0.46000000 Z=0.40201000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -10: X=0.31460000 Y=0.52259000 Z=0.84360000 MULT= 3 ISPLIT= 8 -10: X=0.52259000 Y=0.84360000 Z=0.31460000 -10: X=0.84360000 Y=0.31460000 Z=0.52259000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.38240000 Y=0.75439000 Z=0.03640000 MULT= 3 ISPLIT= 8 -11: X=0.75439000 Y=0.03640000 Z=0.38240000 -11: X=0.03640000 Y=0.38240000 Z=0.75439000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -12: X=0.67260000 Y=0.89759000 Z=0.99060000 MULT= 3 ISPLIT= 8 -12: X=0.89759000 Y=0.99060000 Z=0.67260000 -12: X=0.99060000 Y=0.67260000 Z=0.89759000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000