H LATTICE,NONEQUIV.ATOMS 4 182 P6322 MODE OF CALC=RELA unit=bohr 9.966416 9.966416 23.710394 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.75000000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.25000000 I NPT= 781 R0=.000010000 RMT= 1.98 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 1.86 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01600000 Y=0.43100000 Z=0.16500000 MULT=12 ISPLIT= 8 -4: X=0.58500000 Y=0.01600000 Z=0.66500000 -4: X=0.56900000 Y=0.98400000 Z=0.33500000 -4: X=0.56900000 Y=0.58500000 Z=0.16500000 -4: X=0.58500000 Y=0.56900000 Z=0.83500000 -4: X=0.98400000 Y=0.56900000 Z=0.66500000 -4: X=0.01600000 Y=0.58500000 Z=0.33500000 -4: X=0.41500000 Y=0.98400000 Z=0.16500000 -4: X=0.43100000 Y=0.01600000 Z=0.83500000 -4: X=0.43100000 Y=0.41500000 Z=0.66500000 -4: X=0.41500000 Y=0.43100000 Z=0.33500000 -4: X=0.98400000 Y=0.41500000 Z=0.83500000 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