P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.609721 9.792561 16.053790 90.000000 90.000000 90.000000 ATOM -1: X=0.24595000 Y=0.25000000 Z=0.58294000 MULT= 4 ISPLIT= 8 -1: X=0.75405000 Y=0.75000000 Z=0.41706000 -1: X=0.74595000 Y=0.25000000 Z=0.91706000 -1: X=0.25405000 Y=0.75000000 Z=0.08294000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.09000000 Y=0.25000000 Z=0.23500000 MULT= 4 ISPLIT= 8 -2: X=0.91000000 Y=0.75000000 Z=0.76500000 -2: X=0.59000000 Y=0.25000000 Z=0.26500000 -2: X=0.41000000 Y=0.75000000 Z=0.73500000 C NPT= 781 R0=.000100000 RMT= 1.12 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09400000 Y=0.25000000 Z=0.08700000 MULT= 4 ISPLIT= 8 -3: X=0.90600000 Y=0.75000000 Z=0.91300000 -3: X=0.59400000 Y=0.25000000 Z=0.41300000 -3: X=0.40600000 Y=0.75000000 Z=0.58700000 O NPT= 781 R0=.000100000 RMT= 1.24 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.08700000 Y=0.03700000 Z=0.31360000 MULT= 8 ISPLIT= 8 -4: X=0.91300000 Y=0.96300000 Z=0.68640000 -4: X=0.58700000 Y=0.03700000 Z=0.18640000 -4: X=0.41300000 Y=0.96300000 Z=0.81360000 -4: X=0.41300000 Y=0.53700000 Z=0.81360000 -4: X=0.58700000 Y=0.46300000 Z=0.18640000 -4: X=0.91300000 Y=0.53700000 Z=0.68640000 -4: X=0.08700000 Y=0.46300000 Z=0.31360000 O NPT= 781 R0=.000100000 RMT= 1.24 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000