P LATTICE,NONEQUIV.ATOMS 3 129 P4/nmm MODE OF CALC=RELA unit=bohr 10.021407 10.021407 7.435694 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.06640000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.93360000 W NPT= 781 R0=.000005000 RMT= 1.75 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.50600000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.49400000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000