P LATTICE,NONEQUIV.ATOMS 6 14 P21/n MODE OF CALC=RELA unit=bohr 25.504122 9.843583 10.053343 90.000000 90.000000112.323000 ATOM -1: X=0.33230000 Y=0.35990000 Z=0.05670000 MULT= 4 ISPLIT= 8 -1: X=0.66770000 Y=0.64010000 Z=0.94330000 -1: X=0.16770000 Y=0.14010000 Z=0.55670000 -1: X=0.83230000 Y=0.85990000 Z=0.44330000 Sn NPT= 781 R0=.000010000 RMT= 1.68 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 1.68 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=0.05430000 Y=0.22400000 Z=0.69600000 MULT= 4 ISPLIT= 8 -3: X=0.94570000 Y=0.77600000 Z=0.30400000 -3: X=0.44570000 Y=0.27600000 Z=0.19600000 -3: X=0.55430000 Y=0.72400000 Z=0.80400000 F NPT= 781 R0=.000100000 RMT= 1.46 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25250000 Y=0.41920000 Z=0.39320000 MULT= 4 ISPLIT= 8 -4: X=0.74750000 Y=0.58080000 Z=0.60680000 -4: X=0.24750000 Y=0.08080000 Z=0.89320000 -4: X=0.75250000 Y=0.91920000 Z=0.10680000 F NPT= 781 R0=.000100000 RMT= 1.46 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04060000 Y=0.34150000 Z=0.19970000 MULT= 4 ISPLIT= 8 -5: X=0.95940000 Y=0.65850000 Z=0.80030000 -5: X=0.45940000 Y=0.15850000 Z=0.69970000 -5: X=0.54060000 Y=0.84150000 Z=0.30030000 F NPT= 781 R0=.000100000 RMT= 1.46 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.35690000 Y=0.01020000 Z=0.54200000 MULT= 4 ISPLIT= 8 -6: X=0.64310000 Y=0.98980000 Z=0.45800000 -6: X=0.14310000 Y=0.48980000 Z=0.04200000 -6: X=0.85690000 Y=0.51020000 Z=0.95800000 F NPT= 781 R0=.000100000 RMT= 1.46 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000