P LATTICE,NONEQUIV.ATOMS 2 127 P4/mbm MODE OF CALC=RELA unit=bohr 8.295898 8.295898 4.996436 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11700000 Y=0.61700000 Z=0.50000000 MULT= 4 ISPLIT=15 -2: X=0.88300000 Y=0.38300000 Z=0.50000000 -2: X=0.38300000 Y=0.11700000 Z=0.50000000 -2: X=0.61700000 Y=0.88300000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000