P LATTICE,NONEQUIV.ATOMS 7 31 Pmn21 MODE OF CALC=RELA unit=bohr 20.509954 8.406258 8.001667 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17598000 Z=0.10446000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.82402000 Z=0.60446000 Sn NPT= 781 R0=.000010000 RMT= 2.34 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.37750000 Y=0.32720000 Z=0.05650000 MULT= 4 ISPLIT= 8 -2: X=0.12250000 Y=0.67280000 Z=0.55650000 -2: X=0.62250000 Y=0.32720000 Z=0.05650000 -2: X=0.87750000 Y=0.67280000 Z=0.55650000 B NPT= 781 R0=.000100000 RMT= 1.22 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25190000 Y=0.17490000 Z=0.52580000 MULT= 4 ISPLIT= 8 -3: X=0.24810000 Y=0.82510000 Z=0.02580000 -3: X=0.74810000 Y=0.17490000 Z=0.52580000 -3: X=0.75190000 Y=0.82510000 Z=0.02580000 B NPT= 781 R0=.000100000 RMT= 1.22 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.28030000 Y=0.12980000 Z=0.88120000 MULT= 4 ISPLIT= 8 -4: X=0.21970000 Y=0.87020000 Z=0.38120000 -4: X=0.71970000 Y=0.12980000 Z=0.88120000 -4: X=0.78030000 Y=0.87020000 Z=0.38120000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14220000 Y=0.35740000 Z=0.47630000 MULT= 4 ISPLIT= 8 -5: X=0.35780000 Y=0.64260000 Z=0.97630000 -5: X=0.85780000 Y=0.35740000 Z=0.47630000 -5: X=0.64220000 Y=0.64260000 Z=0.97630000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36280000 Y=0.27330000 Z=0.38840000 MULT= 4 ISPLIT= 8 -6: X=0.13720000 Y=0.72670000 Z=0.88840000 -6: X=0.63720000 Y=0.27330000 Z=0.38840000 -6: X=0.86280000 Y=0.72670000 Z=0.88840000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.76910000 Z=0.44590000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.23090000 Z=0.94590000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000