P LATTICE,NONEQUIV.ATOMS 4 116 P-4c2 MODE OF CALC=RELA unit=bohr 9.917283 9.917283 19.029542 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.30 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.17 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21000000 Y=0.21000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.21000000 Y=0.79000000 Z=0.75000000 -3: X=0.79000000 Y=0.21000000 Z=0.75000000 -3: X=0.79000000 Y=0.79000000 Z=0.25000000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.22000000 Y=0.63000000 Z=0.11000000 MULT= 8 ISPLIT= 8 -4: X=0.63000000 Y=0.78000000 Z=0.89000000 -4: X=0.78000000 Y=0.63000000 Z=0.61000000 -4: X=0.78000000 Y=0.37000000 Z=0.11000000 -4: X=0.63000000 Y=0.22000000 Z=0.39000000 -4: X=0.37000000 Y=0.22000000 Z=0.89000000 -4: X=0.22000000 Y=0.37000000 Z=0.61000000 -4: X=0.37000000 Y=0.78000000 Z=0.39000000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000