P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.774943 8.774943 9.938448 90.000000 90.000000 90.000000 ATOM -1: X=0.20380000 Y=0.20380000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.79620000 Y=0.79620000 Z=0.00000000 -1: X=0.29620000 Y=0.70380000 Z=0.50000000 -1: X=0.70380000 Y=0.29620000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.32 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 -2: X=0.50000000 Y=0.00000000 Z=0.25000000 Li NPT= 781 R0=.000100000 RMT= 1.69 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.69 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000