P LATTICE,NONEQUIV.ATOMS 4 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.360483 7.360483 11.553786 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.71100000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.28900000 Na NPT= 781 R0=.000100000 RMT= 2.41 Z: 11.00000 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=0.27900000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.72100000 N NPT= 781 R0=.000100000 RMT= 2.37 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.41 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -4: X=0.25000000 Y=0.75000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.97 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000