P LATTICE,NONEQUIV.ATOMS 8 81 P-4 MODE OF CALC=RELA unit=bohr 15.272767 15.272767 10.848918 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 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=0.00000000 MULT= 1 ISPLIT=-2 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24949000 Y=0.23179000 Z=0.38563000 MULT= 4 ISPLIT= 8 -3: X=0.23179000 Y=0.75051000 Z=0.61437000 -3: X=0.75051000 Y=0.76821000 Z=0.38563000 -3: X=0.76821000 Y=0.24949000 Z=0.61437000 I NPT= 781 R0=.000010000 RMT= 1.80 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.10130000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.89870000 I NPT= 781 R0=.000010000 RMT= 1.80 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09560000 Y=0.26680000 Z=0.13590000 MULT= 4 ISPLIT= 8 -5: X=0.26680000 Y=0.90440000 Z=0.86410000 -5: X=0.90440000 Y=0.73320000 Z=0.13590000 -5: X=0.73320000 Y=0.09560000 Z=0.86410000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.43320000 Y=0.26950000 Z=0.22150000 MULT= 4 ISPLIT= 8 -6: X=0.26950000 Y=0.56680000 Z=0.77850000 -6: X=0.56680000 Y=0.73050000 Z=0.22150000 -6: X=0.73050000 Y=0.43320000 Z=0.77850000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.22960000 Y=0.01460000 Z=0.34270000 MULT= 4 ISPLIT= 8 -7: X=0.01460000 Y=0.77040000 Z=0.65730000 -7: X=0.77040000 Y=0.98540000 Z=0.34270000 -7: X=0.98540000 Y=0.22960000 Z=0.65730000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16850000 Y=0.55670000 Z=0.29190000 MULT= 4 ISPLIT= 8 -8: X=0.55670000 Y=0.83150000 Z=0.70810000 -8: X=0.83150000 Y=0.44330000 Z=0.29190000 -8: X=0.44330000 Y=0.16850000 Z=0.70810000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000