P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 23.075446 14.165387 14.428059 90.000000 90.000000 90.000000 ATOM -1: X=0.25090000 Y=0.00040000 Z=0.12490000 MULT= 8 ISPLIT= 8 -1: X=0.74910000 Y=0.99960000 Z=0.87510000 -1: X=0.75090000 Y=0.00040000 Z=0.37510000 -1: X=0.24910000 Y=0.99960000 Z=0.62490000 -1: X=0.24910000 Y=0.50040000 Z=0.62490000 -1: X=0.75090000 Y=0.49960000 Z=0.37510000 -1: X=0.74910000 Y=0.50040000 Z=0.87510000 -1: X=0.25090000 Y=0.49960000 Z=0.12490000 Ga NPT= 781 R0=.000050000 RMT= 1.75 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.51800000 Y=0.25000000 Z=0.62370000 MULT= 4 ISPLIT= 8 -2: X=0.48200000 Y=0.75000000 Z=0.37630000 -2: X=0.01800000 Y=0.25000000 Z=0.87630000 -2: X=0.98200000 Y=0.75000000 Z=0.12370000 K NPT= 781 R0=.000050000 RMT= 2.40 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.02530000 Y=0.25000000 Z=0.37580000 MULT= 4 ISPLIT= 8 -3: X=0.97470000 Y=0.75000000 Z=0.62420000 -3: X=0.52530000 Y=0.25000000 Z=0.12420000 -3: X=0.47470000 Y=0.75000000 Z=0.87580000 K NPT= 781 R0=.000050000 RMT= 2.40 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.24800000 Y=0.03580000 Z=0.37540000 MULT= 8 ISPLIT= 8 -4: X=0.75200000 Y=0.96420000 Z=0.62460000 -4: X=0.74800000 Y=0.03580000 Z=0.12460000 -4: X=0.25200000 Y=0.96420000 Z=0.87540000 -4: X=0.25200000 Y=0.53580000 Z=0.87540000 -4: X=0.74800000 Y=0.46420000 Z=0.12460000 -4: X=0.75200000 Y=0.53580000 Z=0.62460000 -4: X=0.24800000 Y=0.46420000 Z=0.37540000 F NPT= 781 R0=.000100000 RMT= 1.67 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=0.28050000 Y=0.25000000 Z=0.65800000 MULT= 4 ISPLIT= 8 -5: X=0.71950000 Y=0.75000000 Z=0.34200000 -5: X=0.78050000 Y=0.25000000 Z=0.84200000 -5: X=0.21950000 Y=0.75000000 Z=0.15800000 F NPT= 781 R0=.000100000 RMT= 1.67 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 -6: X=0.28330000 Y=0.25000000 Z=0.09240000 MULT= 4 ISPLIT= 8 -6: X=0.71670000 Y=0.75000000 Z=0.90760000 -6: X=0.78330000 Y=0.25000000 Z=0.40760000 -6: X=0.21670000 Y=0.75000000 Z=0.59240000 F NPT= 781 R0=.000100000 RMT= 1.67 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=0.10240000 Y=0.04260000 Z=0.62840000 MULT= 8 ISPLIT= 8 -7: X=0.89760000 Y=0.95740000 Z=0.37160000 -7: X=0.60240000 Y=0.04260000 Z=0.87160000 -7: X=0.39760000 Y=0.95740000 Z=0.12840000 -7: X=0.39760000 Y=0.54260000 Z=0.12840000 -7: X=0.60240000 Y=0.45740000 Z=0.87160000 -7: X=0.89760000 Y=0.54260000 Z=0.37160000 -7: X=0.10240000 Y=0.45740000 Z=0.62840000 F NPT= 781 R0=.000100000 RMT= 1.67 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=0.10430000 Y=0.04370000 Z=0.11630000 MULT= 8 ISPLIT= 8 -8: X=0.89570000 Y=0.95630000 Z=0.88370000 -8: X=0.60430000 Y=0.04370000 Z=0.38370000 -8: X=0.39570000 Y=0.95630000 Z=0.61630000 -8: X=0.39570000 Y=0.54370000 Z=0.61630000 -8: X=0.60430000 Y=0.45630000 Z=0.38370000 -8: X=0.89570000 Y=0.54370000 Z=0.88370000 -8: X=0.10430000 Y=0.45630000 Z=0.11630000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000