P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 11.542069 36.761598 11.536967 90.000000 90.000000 90.000000 ATOM -1: X=0.25509000 Y=0.06950000 Z=0.00290000 MULT= 8 ISPLIT= 8 -1: X=0.74491000 Y=0.93050000 Z=0.99710000 -1: X=0.75509000 Y=0.06950000 Z=0.49710000 -1: X=0.24491000 Y=0.93050000 Z=0.50290000 -1: X=0.24491000 Y=0.56950000 Z=0.50290000 -1: X=0.75509000 Y=0.43050000 Z=0.49710000 -1: X=0.74491000 Y=0.56950000 Z=0.99710000 -1: X=0.25509000 Y=0.43050000 Z=0.00290000 Sr NPT= 781 R0=.000010000 RMT= 2.31 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14920000 Y=0.25000000 Z=0.42360000 MULT= 4 ISPLIT= 8 -2: X=0.85080000 Y=0.75000000 Z=0.57640000 -2: X=0.64920000 Y=0.25000000 Z=0.07640000 -2: X=0.35080000 Y=0.75000000 Z=0.92360000 Sn NPT= 781 R0=.000010000 RMT= 2.36 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.23620000 Y=0.25000000 Z=0.00240000 MULT= 4 ISPLIT= 8 -3: X=0.76380000 Y=0.75000000 Z=0.99760000 -3: X=0.73620000 Y=0.25000000 Z=0.49760000 -3: X=0.26380000 Y=0.75000000 Z=0.50240000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.25250000 Y=0.13126000 Z=0.50700000 MULT= 8 ISPLIT= 8 -4: X=0.74750000 Y=0.86874000 Z=0.49300000 -4: X=0.75250000 Y=0.13126000 Z=0.99300000 -4: X=0.24750000 Y=0.86874000 Z=0.00700000 -4: X=0.24750000 Y=0.63126000 Z=0.00700000 -4: X=0.75250000 Y=0.36874000 Z=0.99300000 -4: X=0.74750000 Y=0.63126000 Z=0.49300000 -4: X=0.25250000 Y=0.36874000 Z=0.50700000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00620000 Y=0.50030000 Z=0.24580000 MULT= 8 ISPLIT= 8 -5: X=0.99380000 Y=0.49970000 Z=0.75420000 -5: X=0.50620000 Y=0.50030000 Z=0.25420000 -5: X=0.49380000 Y=0.49970000 Z=0.74580000 -5: X=0.49380000 Y=0.00030000 Z=0.74580000 -5: X=0.50620000 Y=0.99970000 Z=0.25420000 -5: X=0.99380000 Y=0.00030000 Z=0.75420000 -5: X=0.00620000 Y=0.99970000 Z=0.24580000 F NPT= 781 R0=.000100000 RMT= 2.43 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000