P LATTICE,NONEQUIV.ATOMS 6 19 P212121 MODE OF CALC=RELA unit=bohr 14.891042 14.891042 14.891042 90.000000 90.000000 90.000000 ATOM -1: X=0.43280000 Y=0.43230000 Z=0.43270000 MULT= 4 ISPLIT= 8 -1: X=0.06720000 Y=0.56770000 Z=0.93270000 -1: X=0.93280000 Y=0.06770000 Z=0.56730000 -1: X=0.56720000 Y=0.93230000 Z=0.06730000 Sn NPT= 781 R0=.000010000 RMT= 2.07 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10090000 Y=0.10110000 Z=0.10090000 MULT= 4 ISPLIT= 8 -2: X=0.39910000 Y=0.89890000 Z=0.60090000 -2: X=0.60090000 Y=0.39890000 Z=0.89910000 -2: X=0.89910000 Y=0.60110000 Z=0.39910000 Sn NPT= 781 R0=.000010000 RMT= 2.07 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.73740000 Y=0.24040000 Z=0.26100000 MULT= 4 ISPLIT= 8 -3: X=0.76260000 Y=0.75960000 Z=0.76100000 -3: X=0.23740000 Y=0.25960000 Z=0.73900000 -3: X=0.26260000 Y=0.74040000 Z=0.23900000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 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=0.12470000 Y=0.36740000 Z=0.11460000 MULT= 4 ISPLIT= 8 -4: X=0.37530000 Y=0.63260000 Z=0.61460000 -4: X=0.62470000 Y=0.13260000 Z=0.88540000 -4: X=0.87530000 Y=0.86740000 Z=0.38540000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11620000 Y=0.12370000 Z=0.36560000 MULT= 4 ISPLIT= 8 -5: X=0.38380000 Y=0.87630000 Z=0.86560000 -5: X=0.61620000 Y=0.37630000 Z=0.63440000 -5: X=0.88380000 Y=0.62370000 Z=0.13440000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36690000 Y=0.11860000 Z=0.12400000 MULT= 4 ISPLIT= 8 -6: X=0.13310000 Y=0.88140000 Z=0.62400000 -6: X=0.86690000 Y=0.38140000 Z=0.87600000 -6: X=0.63310000 Y=0.61860000 Z=0.37600000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000