P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 10.733644 11.589690 10.486090 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.38700000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.61300000 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=0.25000000 Y=0.01820000 Z=0.86320000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.98180000 Z=0.13680000 -2: X=0.75000000 Y=0.51820000 Z=0.13680000 -2: X=0.25000000 Y=0.48180000 Z=0.86320000 Na NPT= 781 R0=.000100000 RMT= 2.17 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.28700000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.71300000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.53400000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.46600000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04110000 Y=0.25000000 Z=0.15510000 MULT= 4 ISPLIT= 8 -5: X=0.95890000 Y=0.75000000 Z=0.84490000 -5: X=0.54110000 Y=0.75000000 Z=0.84490000 -5: X=0.45890000 Y=0.25000000 Z=0.15510000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000