P LATTICE,NONEQUIV.ATOMS 4 129 P4/nmm MODE OF CALC=RELA unit=bohr 9.694295 9.694295 18.708289 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.69570000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.30430000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.08850000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.91150000 Li NPT= 781 R0=.000100000 RMT= 2.04 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 -3: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 2.49 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.33180000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.66820000 Cl NPT= 781 R0=.000100000 RMT= 2.49 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000