P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 7.616541 9.679744 7.922677 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.20980000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.25000000 Z=0.79020000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.00610000 Z=0.71000000 MULT= 4 ISPLIT=15 -2: X=0.75000000 Y=0.99390000 Z=0.29000000 -2: X=0.75000000 Y=0.50610000 Z=0.29000000 -2: X=0.25000000 Y=0.49390000 Z=0.71000000 F NPT= 781 R0=.000100000 RMT= 2.00000 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 -3: X=0.25000000 Y=0.25000000 Z=0.10000000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.75000000 Z=0.90000000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000