P LATTICE,NONEQUIV.ATOMS 5 125 P4/nbm MODE OF CALC=RELA unit=bohr 11.492181 11.492181 20.998637 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -1: X=0.25000000 Y=0.75000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.42 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.32360000 MULT= 4 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.67640000 -3: X=0.75000000 Y=0.75000000 Z=0.32360000 -3: X=0.25000000 Y=0.25000000 Z=0.67640000 Se NPT= 781 R0=.000050000 RMT= 2.42 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.45390000 Y=0.54610000 Z=0.19010000 MULT= 8 ISPLIT= 8 -5: X=0.54610000 Y=0.45390000 Z=0.80990000 -5: X=0.95390000 Y=0.45390000 Z=0.19010000 -5: X=0.04610000 Y=0.54610000 Z=0.80990000 -5: X=0.54610000 Y=0.04610000 Z=0.19010000 -5: X=0.45390000 Y=0.95390000 Z=0.80990000 -5: X=0.04610000 Y=0.95390000 Z=0.19010000 -5: X=0.95390000 Y=0.04610000 Z=0.80990000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000