P LATTICE,NONEQUIV.ATOMS 10 33 Pna21 MODE OF CALC=RELA unit=bohr 17.971296 15.551501 9.214683 90.000000 90.000000 90.000000 ATOM -1: X=0.12779000 Y=0.24031000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.87221000 Y=0.75969000 Z=0.50000000 -1: X=0.37221000 Y=0.74031000 Z=0.50000000 -1: X=0.62779000 Y=0.25969000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.64 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22373000 Y=0.06821000 Z=0.14055000 MULT= 4 ISPLIT= 8 -2: X=0.77627000 Y=0.93179000 Z=0.64055000 -2: X=0.27627000 Y=0.56821000 Z=0.64055000 -2: X=0.72373000 Y=0.43179000 Z=0.14055000 F NPT= 781 R0=.000100000 RMT= 1.72 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 -3: X=0.02326000 Y=0.24326000 Z=0.30699000 MULT= 4 ISPLIT= 8 -3: X=0.97674000 Y=0.75674000 Z=0.80699000 -3: X=0.47674000 Y=0.74326000 Z=0.80699000 -3: X=0.52326000 Y=0.25674000 Z=0.30699000 F NPT= 781 R0=.000100000 RMT= 1.72 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=0.23609000 Y=0.23421000 Z=0.69815000 MULT= 4 ISPLIT= 8 -4: X=0.76391000 Y=0.76579000 Z=0.19815000 -4: X=0.26391000 Y=0.73421000 Z=0.19815000 -4: X=0.73609000 Y=0.26579000 Z=0.69815000 F NPT= 781 R0=.000100000 RMT= 1.72 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=0.02888000 Y=0.40216000 Z=0.85078000 MULT= 4 ISPLIT= 8 -5: X=0.97112000 Y=0.59784000 Z=0.35078000 -5: X=0.47112000 Y=0.90216000 Z=0.35078000 -5: X=0.52888000 Y=0.09784000 Z=0.85078000 F NPT= 781 R0=.000100000 RMT= 1.72 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=0.24358000 Y=0.38174000 Z=0.17257000 MULT= 4 ISPLIT= 8 -6: X=0.75642000 Y=0.61826000 Z=0.67257000 -6: X=0.25642000 Y=0.88174000 Z=0.67257000 -6: X=0.74358000 Y=0.11826000 Z=0.17257000 F NPT= 781 R0=.000100000 RMT= 1.72 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=0.48639000 Y=0.59168000 Z=0.33164000 MULT= 4 ISPLIT= 8 -7: X=0.51361000 Y=0.40832000 Z=0.83164000 -7: X=0.01361000 Y=0.09168000 Z=0.83164000 -7: X=0.98639000 Y=0.90832000 Z=0.33164000 F NPT= 781 R0=.000100000 RMT= 1.72 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=0.37529000 Y=0.34902000 Z=0.50727000 MULT= 4 ISPLIT= 8 -8: X=0.62471000 Y=0.65098000 Z=0.00727000 -8: X=0.12471000 Y=0.84902000 Z=0.00727000 -8: X=0.87529000 Y=0.15098000 Z=0.50727000 Li NPT= 781 R0=.000100000 RMT= 1.53 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.10546000 Y=0.45729000 Z=0.49687000 MULT= 4 ISPLIT= 8 -9: X=0.89454000 Y=0.54271000 Z=0.99687000 -9: X=0.39454000 Y=0.95729000 Z=0.99687000 -9: X=0.60546000 Y=0.04271000 Z=0.49687000 Li NPT= 781 R0=.000100000 RMT= 1.53 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.14613000 Y=0.04574000 Z=0.50235000 MULT= 4 ISPLIT= 8 -10: X=0.85387000 Y=0.95426000 Z=0.00235000 -10: X=0.35387000 Y=0.54574000 Z=0.00235000 -10: X=0.64613000 Y=0.45426000 Z=0.50235000 Li NPT= 781 R0=.000100000 RMT= 1.53 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000