P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 31.588473 15.324356 10.880287 90.000000 90.000000 90.000000 ATOM -1: X=0.15107000 Y=0.25000000 Z=0.20439000 MULT= 4 ISPLIT= 8 -1: X=0.84893000 Y=0.75000000 Z=0.79561000 -1: X=0.65107000 Y=0.25000000 Z=0.29561000 -1: X=0.34893000 Y=0.75000000 Z=0.70439000 Xe NPT= 781 R0=.000010000 RMT= 1.61 Z: 54.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.45562000 Y=0.25000000 Z=0.78426000 MULT= 4 ISPLIT= 8 -2: X=0.54438000 Y=0.75000000 Z=0.21574000 -2: X=0.95562000 Y=0.25000000 Z=0.71574000 -2: X=0.04438000 Y=0.75000000 Z=0.28426000 Sb NPT= 781 R0=.000010000 RMT= 1.83 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25643000 Y=0.25000000 Z=0.13610000 MULT= 4 ISPLIT= 8 -3: X=0.74357000 Y=0.75000000 Z=0.86390000 -3: X=0.75643000 Y=0.25000000 Z=0.36390000 -3: X=0.24357000 Y=0.75000000 Z=0.63610000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.34567000 Y=0.59330000 Z=0.47310000 MULT= 8 ISPLIT= 8 -4: X=0.65433000 Y=0.40670000 Z=0.52690000 -4: X=0.84567000 Y=0.59330000 Z=0.02690000 -4: X=0.15433000 Y=0.40670000 Z=0.97310000 -4: X=0.15433000 Y=0.09330000 Z=0.97310000 -4: X=0.84567000 Y=0.90670000 Z=0.02690000 -4: X=0.65433000 Y=0.09330000 Z=0.52690000 -4: X=0.34567000 Y=0.90670000 Z=0.47310000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.18758000 Y=0.09270000 Z=0.40990000 MULT= 8 ISPLIT= 8 -5: X=0.81242000 Y=0.90730000 Z=0.59010000 -5: X=0.68758000 Y=0.09270000 Z=0.09010000 -5: X=0.31242000 Y=0.90730000 Z=0.90990000 -5: X=0.31242000 Y=0.59270000 Z=0.90990000 -5: X=0.68758000 Y=0.40730000 Z=0.09010000 -5: X=0.81242000 Y=0.59270000 Z=0.59010000 -5: X=0.18758000 Y=0.40730000 Z=0.40990000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.01060000 Y=0.25000000 Z=0.00360000 MULT= 4 ISPLIT= 8 -6: X=0.98940000 Y=0.75000000 Z=0.99640000 -6: X=0.51060000 Y=0.25000000 Z=0.49640000 -6: X=0.48940000 Y=0.75000000 Z=0.50360000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.40877000 Y=0.25000000 Z=0.07660000 MULT= 4 ISPLIT= 8 -7: X=0.59123000 Y=0.75000000 Z=0.92340000 -7: X=0.90877000 Y=0.25000000 Z=0.42340000 -7: X=0.09123000 Y=0.75000000 Z=0.57660000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.35661000 Y=0.25000000 Z=0.63730000 MULT= 4 ISPLIT= 8 -8: X=0.64339000 Y=0.75000000 Z=0.36270000 -8: X=0.85661000 Y=0.25000000 Z=0.86270000 -8: X=0.14339000 Y=0.75000000 Z=0.13730000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.04273000 Y=0.51810000 Z=0.27680000 MULT= 8 ISPLIT= 8 -9: X=0.95727000 Y=0.48190000 Z=0.72320000 -9: X=0.54273000 Y=0.51810000 Z=0.22320000 -9: X=0.45727000 Y=0.48190000 Z=0.77680000 -9: X=0.45727000 Y=0.01810000 Z=0.77680000 -9: X=0.54273000 Y=0.98190000 Z=0.22320000 -9: X=0.95727000 Y=0.01810000 Z=0.72320000 -9: X=0.04273000 Y=0.98190000 Z=0.27680000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -10: X=0.05836000 Y=0.25000000 Z=0.57520000 MULT= 4 ISPLIT= 8 -10: X=0.94164000 Y=0.75000000 Z=0.42480000 -10: X=0.55836000 Y=0.25000000 Z=0.92480000 -10: X=0.44164000 Y=0.75000000 Z=0.07520000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000