P LATTICE,NONEQUIV.ATOMS 7 26 Pmc21 MODE OF CALC=RELA unit=bohr 14.437508 10.374596 14.702069 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.43 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.43 Z: 82.00000 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=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.50000000 Z=0.50000000 -3: X=0.75000000 Y=0.50000000 Z=0.00000000 -3: X=0.25000000 Y=0.50000000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.43 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.99 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.50000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.99 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.25000000 Z=0.75000000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.75000000 Z=0.25000000 -6: X=0.75000000 Y=0.25000000 Z=0.75000000 -6: X=0.25000000 Y=0.75000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.99 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 -7: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.75000000 Y=0.75000000 Z=0.75000000 -7: X=0.75000000 Y=0.25000000 Z=0.25000000 -7: X=0.25000000 Y=0.75000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.99 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000