P LATTICE,NONEQUIV.ATOMS 5 13 P2/b MODE OF CALC=RELA unit=bohr 25.460280 13.494534 14.038775 90.000000 90.000000 98.520000 ATOM -1: X=0.54481000 Y=0.15310000 Z=0.31260000 MULT= 4 ISPLIT= 8 -1: X=0.45519000 Y=0.84690000 Z=0.68740000 -1: X=0.45519000 Y=0.34690000 Z=0.31260000 -1: X=0.54481000 Y=0.65310000 Z=0.68740000 I NPT= 781 R0=.000010000 RMT= 1.85 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06975000 Y=0.36130000 Z=0.20050000 MULT= 4 ISPLIT= 8 -2: X=0.93025000 Y=0.63870000 Z=0.79950000 -2: X=0.93025000 Y=0.13870000 Z=0.20050000 -2: X=0.06975000 Y=0.86130000 Z=0.79950000 I NPT= 781 R0=.000010000 RMT= 1.85 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30757000 Y=0.25850000 Z=0.56290000 MULT= 4 ISPLIT= 8 -3: X=0.69243000 Y=0.74150000 Z=0.43710000 -3: X=0.69243000 Y=0.24150000 Z=0.56290000 -3: X=0.30757000 Y=0.75850000 Z=0.43710000 I NPT= 781 R0=.000010000 RMT= 1.85 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30209000 Y=0.17550000 Z=0.08540000 MULT= 4 ISPLIT= 8 -4: X=0.69791000 Y=0.82450000 Z=0.91460000 -4: X=0.69791000 Y=0.32450000 Z=0.08540000 -4: X=0.30209000 Y=0.67550000 Z=0.91460000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15212000 Y=0.06640000 Z=0.35700000 MULT= 4 ISPLIT= 8 -5: X=0.84788000 Y=0.93360000 Z=0.64300000 -5: X=0.84788000 Y=0.43360000 Z=0.35700000 -5: X=0.15212000 Y=0.56640000 Z=0.64300000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000