P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 20.254085 7.557204 15.276357 90.000000 90.000000 90.000000 ATOM -1: X=0.07770000 Y=0.25000000 Z=0.38900000 MULT= 4 ISPLIT= 8 -1: X=0.92230000 Y=0.75000000 Z=0.61100000 -1: X=0.57770000 Y=0.25000000 Z=0.11100000 -1: X=0.42230000 Y=0.75000000 Z=0.88900000 Al NPT= 781 R0=.000100000 RMT= 2.20 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.29630000 Y=0.25000000 Z=0.71470000 MULT= 4 ISPLIT= 8 -2: X=0.70370000 Y=0.75000000 Z=0.28530000 -2: X=0.79630000 Y=0.25000000 Z=0.78530000 -2: X=0.20370000 Y=0.75000000 Z=0.21470000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.04220000 Y=0.25000000 Z=0.71920000 MULT= 4 ISPLIT= 8 -3: X=0.95780000 Y=0.75000000 Z=0.28080000 -3: X=0.54220000 Y=0.25000000 Z=0.78080000 -3: X=0.45780000 Y=0.75000000 Z=0.21920000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33600000 Y=0.25000000 Z=0.04370000 MULT= 4 ISPLIT= 8 -4: X=0.66400000 Y=0.75000000 Z=0.95630000 -4: X=0.83600000 Y=0.25000000 Z=0.45630000 -4: X=0.16400000 Y=0.75000000 Z=0.54370000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.07070000 Y=0.25000000 Z=0.07220000 MULT= 4 ISPLIT= 8 -5: X=0.92930000 Y=0.75000000 Z=0.92780000 -5: X=0.57070000 Y=0.25000000 Z=0.42780000 -5: X=0.42930000 Y=0.75000000 Z=0.57220000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.31560000 Y=0.25000000 Z=0.38300000 MULT= 4 ISPLIT= 8 -6: X=0.68440000 Y=0.75000000 Z=0.61700000 -6: X=0.81560000 Y=0.25000000 Z=0.11700000 -6: X=0.18440000 Y=0.75000000 Z=0.88300000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000