P LATTICE,NONEQUIV.ATOMS 5 14 P21/n MODE OF CALC=RELA unit=bohr 16.491640 18.428609 8.311016 90.000000 90.000000 90.340000 ATOM -1: X=0.12600000 Y=0.74800000 Z=0.23700000 MULT= 4 ISPLIT= 8 -1: X=0.87400000 Y=0.25200000 Z=0.76300000 -1: X=0.37400000 Y=0.75200000 Z=0.73700000 -1: X=0.62600000 Y=0.24800000 Z=0.26300000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12420000 Y=0.37800000 Z=0.24780000 MULT= 4 ISPLIT= 8 -2: X=0.87580000 Y=0.62200000 Z=0.75220000 -2: X=0.37580000 Y=0.12200000 Z=0.74780000 -2: X=0.62420000 Y=0.87800000 Z=0.25220000 Pt NPT= 781 R0=.000005000 RMT= 2.11 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36450000 Y=0.00150000 Z=0.18180000 MULT= 4 ISPLIT= 8 -3: X=0.63550000 Y=0.99850000 Z=0.81820000 -3: X=0.13550000 Y=0.49850000 Z=0.68180000 -3: X=0.86450000 Y=0.50150000 Z=0.31820000 Pt NPT= 781 R0=.000005000 RMT= 2.11 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37300000 Y=0.50300000 Z=0.24400000 MULT= 4 ISPLIT= 8 -4: X=0.62700000 Y=0.49700000 Z=0.75600000 -4: X=0.12700000 Y=0.99700000 Z=0.74400000 -4: X=0.87300000 Y=0.00300000 Z=0.25600000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12200000 Y=0.12400000 Z=0.21200000 MULT= 4 ISPLIT= 8 -5: X=0.87800000 Y=0.87600000 Z=0.78800000 -5: X=0.37800000 Y=0.37600000 Z=0.71200000 -5: X=0.62200000 Y=0.62400000 Z=0.28800000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000