P LATTICE,NONEQUIV.ATOMS 6 19 P212121 MODE OF CALC=RELA unit=bohr 10.977419 16.869585 25.388471 90.000000 90.000000 90.000000 ATOM -1: X=0.16210000 Y=0.05690000 Z=0.33880000 MULT= 4 ISPLIT= 8 -1: X=0.33790000 Y=0.94310000 Z=0.83880000 -1: X=0.66210000 Y=0.44310000 Z=0.66120000 -1: X=0.83790000 Y=0.55690000 Z=0.16120000 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=0.03740000 Y=0.13700000 Z=0.06220000 MULT= 4 ISPLIT= 8 -2: X=0.46260000 Y=0.86300000 Z=0.56220000 -2: X=0.53740000 Y=0.36300000 Z=0.93780000 -2: X=0.96260000 Y=0.63700000 Z=0.43780000 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 -3: X=0.31430000 Y=0.13470000 Z=0.60370000 MULT= 4 ISPLIT= 8 -3: X=0.18570000 Y=0.86530000 Z=0.10370000 -3: X=0.81430000 Y=0.36530000 Z=0.39630000 -3: X=0.68570000 Y=0.63470000 Z=0.89630000 Se NPT= 781 R0=.000050000 RMT= 2.21 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=0.42200000 Y=0.42060000 Z=0.42070000 MULT= 4 ISPLIT= 8 -4: X=0.07800000 Y=0.57940000 Z=0.92070000 -4: X=0.92200000 Y=0.07940000 Z=0.57930000 -4: X=0.57800000 Y=0.92060000 Z=0.07930000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -5: X=0.62960000 Y=0.13510000 Z=0.18210000 MULT= 4 ISPLIT= 8 -5: X=0.87040000 Y=0.86490000 Z=0.68210000 -5: X=0.12960000 Y=0.36490000 Z=0.81790000 -5: X=0.37040000 Y=0.63510000 Z=0.31790000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -6: X=0.37160000 Y=0.31530000 Z=0.11600000 MULT= 4 ISPLIT= 8 -6: X=0.12840000 Y=0.68470000 Z=0.61600000 -6: X=0.87160000 Y=0.18470000 Z=0.88400000 -6: X=0.62840000 Y=0.81530000 Z=0.38400000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000