P LATTICE,NONEQUIV.ATOMS 4 17 P2221 MODE OF CALC=RELA unit=bohr 13.322569 14.834350 8.182514 90.000000 90.000000 90.000000 ATOM -1: X=0.37900000 Y=0.22500000 Z=0.02200000 MULT= 4 ISPLIT= 8 -1: X=0.62100000 Y=0.77500000 Z=0.52200000 -1: X=0.37900000 Y=0.77500000 Z=0.97800000 -1: X=0.62100000 Y=0.22500000 Z=0.47800000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10700000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.89300000 Y=0.00000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.12200000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.87800000 Y=0.50000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.20200000 Y=0.27500000 Z=0.52200000 MULT= 4 ISPLIT= 8 -4: X=0.79800000 Y=0.72500000 Z=0.02200000 -4: X=0.20200000 Y=0.72500000 Z=0.47800000 -4: X=0.79800000 Y=0.27500000 Z=0.97800000 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000