P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.629375 6.888052 13.817677 90.000000 90.000000 90.000000 ATOM -1: X=0.24600000 Y=0.25000000 Z=0.38300000 MULT= 4 ISPLIT= 8 -1: X=0.75400000 Y=0.75000000 Z=0.61700000 -1: X=0.74600000 Y=0.25000000 Z=0.11700000 -1: X=0.25400000 Y=0.75000000 Z=0.88300000 Sr NPT= 781 R0=.000010000 RMT= 1.71 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01800000 Y=0.25000000 Z=0.00300000 MULT= 4 ISPLIT= 8 -2: X=0.98200000 Y=0.75000000 Z=0.99700000 -2: X=0.51800000 Y=0.25000000 Z=0.49700000 -2: X=0.48200000 Y=0.75000000 Z=0.50300000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01100000 Y=0.25000000 Z=0.72300000 MULT= 4 ISPLIT= 8 -3: X=0.98900000 Y=0.75000000 Z=0.27700000 -3: X=0.51100000 Y=0.25000000 Z=0.77700000 -3: X=0.48900000 Y=0.75000000 Z=0.22300000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000