P LATTICE,NONEQUIV.ATOMS 7 16 P222 MODE OF CALC=RELA unit=bohr 6.616498 6.810573 13.883818 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.25570000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.74430000 C NPT= 781 R0=.000100000 RMT= 1.36 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.36 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.27930000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.72070000 C NPT= 781 R0=.000100000 RMT= 1.36 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23240000 Y=0.26460000 Z=0.13940000 MULT= 4 ISPLIT= 8 -4: X=0.76760000 Y=0.73540000 Z=0.13940000 -4: X=0.23240000 Y=0.73540000 Z=0.86060000 -4: X=0.76760000 Y=0.26460000 Z=0.86060000 C NPT= 781 R0=.000100000 RMT= 1.36 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.36 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 C NPT= 781 R0=.000100000 RMT= 1.36 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.24470000 Y=0.23290000 Z=0.61900000 MULT= 4 ISPLIT= 8 -7: X=0.75530000 Y=0.76710000 Z=0.61900000 -7: X=0.24470000 Y=0.76710000 Z=0.38100000 -7: X=0.75530000 Y=0.23290000 Z=0.38100000 N NPT= 781 R0=.000100000 RMT= 1.43 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000