P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 20.625416 16.185126 28.258587 90.000000 90.000000 90.000000 ATOM -1: X=0.37630000 Y=0.25000000 Z=0.10640000 MULT= 4 ISPLIT= 8 -1: X=0.62370000 Y=0.75000000 Z=0.89360000 -1: X=0.87630000 Y=0.25000000 Z=0.39360000 -1: X=0.12370000 Y=0.75000000 Z=0.60640000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.02070000 Y=0.25000000 Z=0.83020000 MULT= 4 ISPLIT= 8 -2: X=0.97930000 Y=0.75000000 Z=0.16980000 -2: X=0.52070000 Y=0.25000000 Z=0.66980000 -2: X=0.47930000 Y=0.75000000 Z=0.33020000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28000000 Y=0.25000000 Z=0.41530000 MULT= 4 ISPLIT= 8 -3: X=0.72000000 Y=0.75000000 Z=0.58470000 -3: X=0.78000000 Y=0.25000000 Z=0.08470000 -3: X=0.22000000 Y=0.75000000 Z=0.91530000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18010000 Y=0.51790000 Z=0.33790000 MULT= 8 ISPLIT= 8 -4: X=0.81990000 Y=0.48210000 Z=0.66210000 -4: X=0.68010000 Y=0.51790000 Z=0.16210000 -4: X=0.31990000 Y=0.48210000 Z=0.83790000 -4: X=0.31990000 Y=0.01790000 Z=0.83790000 -4: X=0.68010000 Y=0.98210000 Z=0.16210000 -4: X=0.81990000 Y=0.01790000 Z=0.66210000 -4: X=0.18010000 Y=0.98210000 Z=0.33790000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03300000 Y=0.25000000 Z=0.08620000 MULT= 4 ISPLIT= 8 -5: X=0.96700000 Y=0.75000000 Z=0.91380000 -5: X=0.53300000 Y=0.25000000 Z=0.41380000 -5: X=0.46700000 Y=0.75000000 Z=0.58620000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17240000 Y=0.25000000 Z=0.59350000 MULT= 4 ISPLIT= 8 -6: X=0.82760000 Y=0.75000000 Z=0.40650000 -6: X=0.67240000 Y=0.25000000 Z=0.90650000 -6: X=0.32760000 Y=0.75000000 Z=0.09350000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000