P LATTICE,NONEQUIV.ATOMS 3 19 P212121 MODE OF CALC=RELA unit=bohr 7.749767 16.134482 19.201507 90.000000 90.000000 90.000000 ATOM -1: X=0.24570000 Y=0.36945000 Z=0.12328000 MULT= 4 ISPLIT= 8 -1: X=0.25430000 Y=0.63055000 Z=0.62328000 -1: X=0.74570000 Y=0.13055000 Z=0.87672000 -1: X=0.75430000 Y=0.86945000 Z=0.37672000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24660000 Y=0.09532000 Z=0.04686000 MULT= 4 ISPLIT= 8 -2: X=0.25340000 Y=0.90468000 Z=0.54686000 -2: X=0.74660000 Y=0.40468000 Z=0.95314000 -2: X=0.75340000 Y=0.59532000 Z=0.45314000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25010000 Y=0.25850000 Z=0.67186000 MULT= 4 ISPLIT= 8 -3: X=0.24990000 Y=0.74150000 Z=0.17186000 -3: X=0.75010000 Y=0.24150000 Z=0.32814000 -3: X=0.74990000 Y=0.75850000 Z=0.82814000 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