P LATTICE,NONEQUIV.ATOMS 6 13 P2/b MODE OF CALC=RELA unit=bohr 23.927712 13.354695 13.233752 90.000000 90.000000 94.270000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.34030000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.65970000 -1: X=0.75000000 Y=0.50000000 Z=0.34030000 -1: X=0.25000000 Y=0.50000000 Z=0.65970000 Sr NPT= 781 R0=.000010000 RMT= 1.96 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42170000 Y=0.18720000 Z=0.76330000 MULT= 4 ISPLIT= 8 -2: X=0.57830000 Y=0.81280000 Z=0.23670000 -2: X=0.57830000 Y=0.31280000 Z=0.76330000 -2: X=0.42170000 Y=0.68720000 Z=0.23670000 Al NPT= 781 R0=.000100000 RMT= 1.98 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 -3: X=0.08730000 Y=0.24840000 Z=0.19300000 MULT= 4 ISPLIT= 8 -3: X=0.91270000 Y=0.75160000 Z=0.80700000 -3: X=0.91270000 Y=0.25160000 Z=0.19300000 -3: X=0.08730000 Y=0.74840000 Z=0.80700000 Cl NPT= 781 R0=.000100000 RMT= 1.47 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.36430000 Y=0.34460000 Z=0.53070000 MULT= 4 ISPLIT= 8 -4: X=0.63570000 Y=0.65540000 Z=0.46930000 -4: X=0.63570000 Y=0.15540000 Z=0.53070000 -4: X=0.36430000 Y=0.84460000 Z=0.46930000 Cl NPT= 781 R0=.000100000 RMT= 1.47 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.34510000 Y=0.25190000 Z=0.02310000 MULT= 4 ISPLIT= 8 -5: X=0.65490000 Y=0.74810000 Z=0.97690000 -5: X=0.65490000 Y=0.24810000 Z=0.02310000 -5: X=0.34510000 Y=0.75190000 Z=0.97690000 Cl NPT= 781 R0=.000100000 RMT= 1.47 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.61190000 Y=0.10290000 Z=0.31780000 MULT= 4 ISPLIT= 8 -6: X=0.38810000 Y=0.89710000 Z=0.68220000 -6: X=0.38810000 Y=0.39710000 Z=0.31780000 -6: X=0.61190000 Y=0.60290000 Z=0.68220000 Cl NPT= 781 R0=.000100000 RMT= 1.47 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000