P LATTICE,NONEQUIV.ATOMS 8 57 Pbcm MODE OF CALC=RELA unit=bohr 8.822375 17.415716 39.952590 90.000000 90.000000 90.000000 ATOM -1: X=0.05680000 Y=0.74910000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.94320000 Y=0.25090000 Z=0.75000000 -1: X=0.94320000 Y=0.24910000 Z=0.25000000 -1: X=0.05680000 Y=0.75090000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.91 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.05340000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.94660000 Y=0.75000000 Z=0.00000000 -2: X=0.05340000 Y=0.25000000 Z=0.50000000 -2: X=0.94660000 Y=0.75000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.03 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 -3: X=0.51290000 Y=0.01096000 Z=0.11953000 MULT= 8 ISPLIT= 8 -3: X=0.48710000 Y=0.98904000 Z=0.88047000 -3: X=0.51290000 Y=0.01096000 Z=0.38047000 -3: X=0.48710000 Y=0.98904000 Z=0.61953000 -3: X=0.48710000 Y=0.51096000 Z=0.11953000 -3: X=0.51290000 Y=0.48904000 Z=0.88047000 -3: X=0.48710000 Y=0.51096000 Z=0.38047000 -3: X=0.51290000 Y=0.48904000 Z=0.61953000 Sn NPT= 781 R0=.000010000 RMT= 2.03 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 -4: X=0.17700000 Y=0.42300000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.82300000 Y=0.57700000 Z=0.75000000 -4: X=0.82300000 Y=0.92300000 Z=0.25000000 -4: X=0.17700000 Y=0.07700000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.73 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=0.38400000 Y=0.32270000 Z=0.05820000 MULT= 8 ISPLIT= 8 -5: X=0.61600000 Y=0.67730000 Z=0.94180000 -5: X=0.38400000 Y=0.32270000 Z=0.44180000 -5: X=0.61600000 Y=0.67730000 Z=0.55820000 -5: X=0.61600000 Y=0.82270000 Z=0.05820000 -5: X=0.38400000 Y=0.17730000 Z=0.94180000 -5: X=0.61600000 Y=0.82270000 Z=0.44180000 -5: X=0.38400000 Y=0.17730000 Z=0.55820000 F NPT= 781 R0=.000100000 RMT= 1.73 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=0.77600000 Y=0.36590000 Z=0.15760000 MULT= 8 ISPLIT= 8 -6: X=0.22400000 Y=0.63410000 Z=0.84240000 -6: X=0.77600000 Y=0.36590000 Z=0.34240000 -6: X=0.22400000 Y=0.63410000 Z=0.65760000 -6: X=0.22400000 Y=0.86590000 Z=0.15760000 -6: X=0.77600000 Y=0.13410000 Z=0.84240000 -6: X=0.22400000 Y=0.86590000 Z=0.34240000 -6: X=0.77600000 Y=0.13410000 Z=0.65760000 F NPT= 781 R0=.000100000 RMT= 1.73 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 -7: X=0.18900000 Y=0.04230000 Z=0.05360000 MULT= 8 ISPLIT= 8 -7: X=0.81100000 Y=0.95770000 Z=0.94640000 -7: X=0.18900000 Y=0.04230000 Z=0.44640000 -7: X=0.81100000 Y=0.95770000 Z=0.55360000 -7: X=0.81100000 Y=0.54230000 Z=0.05360000 -7: X=0.18900000 Y=0.45770000 Z=0.94640000 -7: X=0.81100000 Y=0.54230000 Z=0.44640000 -7: X=0.18900000 Y=0.45770000 Z=0.55360000 F NPT= 781 R0=.000100000 RMT= 1.73 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 -8: X=0.22300000 Y=0.17500000 Z=0.18670000 MULT= 8 ISPLIT= 8 -8: X=0.77700000 Y=0.82500000 Z=0.81330000 -8: X=0.22300000 Y=0.17500000 Z=0.31330000 -8: X=0.77700000 Y=0.82500000 Z=0.68670000 -8: X=0.77700000 Y=0.67500000 Z=0.18670000 -8: X=0.22300000 Y=0.32500000 Z=0.81330000 -8: X=0.77700000 Y=0.67500000 Z=0.31330000 -8: X=0.22300000 Y=0.32500000 Z=0.68670000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000