P LATTICE,NONEQUIV.ATOMS 6 19 P212121 MODE OF CALC=RELA unit=bohr 7.562495 17.362804 33.079656 90.000000 90.000000 90.000000 ATOM -1: X=0.21420000 Y=0.20726000 Z=0.18364000 MULT= 4 ISPLIT= 8 -1: X=0.28580000 Y=0.79274000 Z=0.68364000 -1: X=0.71420000 Y=0.29274000 Z=0.81636000 -1: X=0.78580000 Y=0.70726000 Z=0.31636000 S NPT= 781 R0=.000100000 RMT= 1.84 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12650000 Y=0.28366000 Z=0.64277000 MULT= 4 ISPLIT= 8 -2: X=0.37350000 Y=0.71634000 Z=0.14277000 -2: X=0.62650000 Y=0.21634000 Z=0.35723000 -2: X=0.87350000 Y=0.78366000 Z=0.85723000 S NPT= 781 R0=.000100000 RMT= 1.84 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01910000 Y=0.20560000 Z=0.07732000 MULT= 4 ISPLIT= 8 -3: X=0.48090000 Y=0.79440000 Z=0.57732000 -3: X=0.51910000 Y=0.29440000 Z=0.92268000 -3: X=0.98090000 Y=0.70560000 Z=0.42268000 Cl NPT= 781 R0=.000100000 RMT= 1.93 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=0.05040000 Y=0.01724000 Z=0.22723000 MULT= 4 ISPLIT= 8 -4: X=0.44960000 Y=0.98276000 Z=0.72723000 -4: X=0.55040000 Y=0.48276000 Z=0.77277000 -4: X=0.94960000 Y=0.51724000 Z=0.27277000 Cl NPT= 781 R0=.000100000 RMT= 1.93 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=0.47300000 Y=0.02733000 Z=0.40416000 MULT= 4 ISPLIT= 8 -5: X=0.02700000 Y=0.97267000 Z=0.90416000 -5: X=0.97300000 Y=0.47267000 Z=0.59584000 -5: X=0.52700000 Y=0.52733000 Z=0.09584000 Cl NPT= 781 R0=.000100000 RMT= 1.93 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=0.43970000 Y=0.36444000 Z=0.42979000 MULT= 4 ISPLIT= 8 -6: X=0.06030000 Y=0.63556000 Z=0.92979000 -6: X=0.93970000 Y=0.13556000 Z=0.57021000 -6: X=0.56030000 Y=0.86444000 Z=0.07021000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000