H LATTICE,NONEQUIV.ATOMS 4 147 P-3 MODE OF CALC=RELA unit=bohr 12.693290 12.693290 13.613587 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.50000 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=0.33333333 Y=0.66666667 Z=0.06650000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.93350000 As NPT= 781 R0=.000050000 RMT= 2.29 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11630000 Y=0.33680000 Z=0.22620000 MULT= 6 ISPLIT= 8 -3: X=0.88370000 Y=0.66320000 Z=0.77380000 -3: X=0.66320000 Y=0.77950000 Z=0.22620000 -3: X=0.33680000 Y=0.22050000 Z=0.77380000 -3: X=0.22050000 Y=0.88370000 Z=0.22620000 -3: X=0.77950000 Y=0.11630000 Z=0.77380000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.60330000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.39670000 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