R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 11.340247 11.340247 27.074105 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 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 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 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 -3: X=0.25987000 Y=0.25987000 Z=0.25987000 MULT= 2 ISPLIT= 4 -3: X=0.74013000 Y=0.74013000 Z=0.74013000 Sn NPT= 781 R0=.000010000 RMT= 2.05 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 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000