R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 7.497867 7.497867 66.765916 90.000000 90.000000120.000000 ATOM -1: X=0.13405000 Y=0.13405000 Z=0.13405000 MULT= 2 ISPLIT= 4 -1: X=0.86595000 Y=0.86595000 Z=0.86595000 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=0.28951000 Y=0.28951000 Z=0.28951000 MULT= 2 ISPLIT= 4 -2: X=0.71049000 Y=0.71049000 Z=0.71049000 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 -3: X=0.42890000 Y=0.42890000 Z=0.42890000 MULT= 2 ISPLIT= 4 -3: X=0.57110000 Y=0.57110000 Z=0.57110000 P NPT= 781 R0=.000100000 RMT= 2.19 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 P NPT= 781 R0=.000100000 RMT= 2.19 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000