P LATTICE,NONEQUIV.ATOMS 2 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.947475 8.947475 6.016321 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.07 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30573000 Y=0.30573000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.69427000 Y=0.69427000 Z=0.00000000 -2: X=0.19427000 Y=0.80573000 Z=0.50000000 -2: X=0.80573000 Y=0.19427000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000