R LATTICE,NONEQUIV.ATOMS 3 161 R3c MODE OF CALC=RELA unit=bohr 9.944118 9.944118 26.461081 90.000000 90.000000120.000000 ATOM -1: X=0.21410000 Y=0.21410000 Z=0.21410000 MULT= 2 ISPLIT= 4 -1: X=0.71410000 Y=0.71410000 Z=0.71410000 Zn NPT= 781 R0=.000050000 RMT= 2.06 Z: 30.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.03 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=0.11960000 Y=0.38861000 Z=0.77910000 MULT= 6 ISPLIT= 8 -3: X=0.38861000 Y=0.77910000 Z=0.11960000 -3: X=0.61960000 Y=0.27910000 Z=0.88861000 -3: X=0.77910000 Y=0.11960000 Z=0.38861000 -3: X=0.27910000 Y=0.88861000 Z=0.61960000 -3: X=0.88861000 Y=0.61960000 Z=0.27910000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000