P LATTICE,NONEQUIV.ATOMS 6 113 P-421m MODE OF CALC=RELA unit=bohr 14.348691 14.348691 9.148164 90.000000 90.000000 90.000000 ATOM -1: X=0.16690000 Y=0.66690000 Z=0.50730000 MULT= 4 ISPLIT= 8 -1: X=0.66690000 Y=0.83310000 Z=0.49270000 -1: X=0.83310000 Y=0.33310000 Z=0.50730000 -1: X=0.33310000 Y=0.16690000 Z=0.49270000 Na NPT= 781 R0=.000100000 RMT= 2.18 Z: 11.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.50 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=0.64030000 Y=0.14030000 Z=0.93440000 MULT= 4 ISPLIT= 8 -3: X=0.14030000 Y=0.35970000 Z=0.06560000 -3: X=0.35970000 Y=0.85970000 Z=0.93440000 -3: X=0.85970000 Y=0.64030000 Z=0.06560000 Be NPT= 781 R0=.000100000 RMT= 1.27 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.17180000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.82820000 F NPT= 781 R0=.000100000 RMT= 1.55 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.64140000 Y=0.14140000 Z=0.24530000 MULT= 4 ISPLIT= 8 -5: X=0.14140000 Y=0.35860000 Z=0.75470000 -5: X=0.35860000 Y=0.85860000 Z=0.24530000 -5: X=0.85860000 Y=0.64140000 Z=0.75470000 F NPT= 781 R0=.000100000 RMT= 1.55 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 -6: X=0.08280000 Y=0.18700000 Z=0.19860000 MULT= 8 ISPLIT= 8 -6: X=0.18700000 Y=0.91720000 Z=0.80140000 -6: X=0.58280000 Y=0.31300000 Z=0.80140000 -6: X=0.91720000 Y=0.81300000 Z=0.19860000 -6: X=0.31300000 Y=0.41720000 Z=0.19860000 -6: X=0.81300000 Y=0.08280000 Z=0.80140000 -6: X=0.41720000 Y=0.68700000 Z=0.80140000 -6: X=0.68700000 Y=0.58280000 Z=0.19860000 F NPT= 781 R0=.000100000 RMT= 1.55 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000