P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.993087 9.743428 17.746418 90.000000 90.000000 90.000000 ATOM -1: X=0.16030000 Y=0.25000000 Z=0.06870000 MULT= 4 ISPLIT= 8 -1: X=0.83970000 Y=0.75000000 Z=0.93130000 -1: X=0.66030000 Y=0.25000000 Z=0.43130000 -1: X=0.33970000 Y=0.75000000 Z=0.56870000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01730000 Y=0.25000000 Z=0.69210000 MULT= 4 ISPLIT= 8 -2: X=0.98270000 Y=0.75000000 Z=0.30790000 -2: X=0.51730000 Y=0.25000000 Z=0.80790000 -2: X=0.48270000 Y=0.75000000 Z=0.19210000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24950000 Y=0.25000000 Z=0.40130000 MULT= 4 ISPLIT= 8 -3: X=0.75050000 Y=0.75000000 Z=0.59870000 -3: X=0.74950000 Y=0.25000000 Z=0.09870000 -3: X=0.25050000 Y=0.75000000 Z=0.90130000 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