P LATTICE,NONEQUIV.ATOMS 6 19 P212121 MODE OF CALC=RELA unit=bohr 11.720081 18.846239 19.732520 90.000000 90.000000 90.000000 ATOM -1: X=0.43890000 Y=0.03540000 Z=0.37580000 MULT= 4 ISPLIT= 8 -1: X=0.06110000 Y=0.96460000 Z=0.87580000 -1: X=0.93890000 Y=0.46460000 Z=0.62420000 -1: X=0.56110000 Y=0.53540000 Z=0.12420000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.04680000 Y=0.26410000 Z=0.21230000 MULT= 4 ISPLIT= 8 -2: X=0.45320000 Y=0.73590000 Z=0.71230000 -2: X=0.54680000 Y=0.23590000 Z=0.78770000 -2: X=0.95320000 Y=0.76410000 Z=0.28770000 Al NPT= 781 R0=.000100000 RMT= 1.99 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.70430000 Y=0.25880000 Z=0.21860000 MULT= 4 ISPLIT= 8 -3: X=0.79570000 Y=0.74120000 Z=0.71860000 -3: X=0.20430000 Y=0.24120000 Z=0.78140000 -3: X=0.29570000 Y=0.75880000 Z=0.28140000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14340000 Y=0.43330000 Z=0.10320000 MULT= 4 ISPLIT= 8 -4: X=0.35660000 Y=0.56670000 Z=0.60320000 -4: X=0.64340000 Y=0.06670000 Z=0.89680000 -4: X=0.85660000 Y=0.93330000 Z=0.39680000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.17910000 Y=0.27260000 Z=0.40080000 MULT= 4 ISPLIT= 8 -5: X=0.32090000 Y=0.72740000 Z=0.90080000 -5: X=0.67910000 Y=0.22740000 Z=0.59920000 -5: X=0.82090000 Y=0.77260000 Z=0.09920000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17760000 Y=0.08670000 Z=0.12770000 MULT= 4 ISPLIT= 8 -6: X=0.32240000 Y=0.91330000 Z=0.62770000 -6: X=0.67760000 Y=0.41330000 Z=0.87230000 -6: X=0.82240000 Y=0.58670000 Z=0.37230000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000