P LATTICE,NONEQUIV.ATOMS 14 4 P21 MODE OF CALC=RELA unit=bohr 12.606363 12.128262 16.346131 90.000000 90.000000103.800000 ATOM -1: X=0.39270000 Y=0.03540000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.60730000 Y=0.96460000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 1.91 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26580000 Y=0.14480000 Z=0.66780000 MULT= 2 ISPLIT= 8 -2: X=0.73420000 Y=0.85520000 Z=0.16780000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01240000 Y=0.40650000 Z=0.50450000 MULT= 2 ISPLIT= 8 -3: X=0.98760000 Y=0.59350000 Z=0.00450000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10320000 Y=0.24980000 Z=0.18570000 MULT= 2 ISPLIT= 8 -4: X=0.89680000 Y=0.75020000 Z=0.68570000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.21600000 Y=0.82600000 Z=0.31000000 MULT= 2 ISPLIT= 8 -5: X=0.78400000 Y=0.17400000 Z=0.81000000 Na NPT= 781 R0=.000100000 RMT= 2.20 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.53300000 Y=0.41400000 Z=0.36700000 MULT= 2 ISPLIT= 8 -6: X=0.46700000 Y=0.58600000 Z=0.86700000 Na NPT= 781 R0=.000100000 RMT= 2.20 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.18400000 Y=0.36300000 Z=0.62500000 MULT= 2 ISPLIT= 8 -7: X=0.81600000 Y=0.63700000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -8: X=0.00300000 Y=0.34100000 Z=0.03400000 MULT= 2 ISPLIT= 8 -8: X=0.99700000 Y=0.65900000 Z=0.53400000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -9: X=0.20500000 Y=0.75200000 Z=0.01800000 MULT= 2 ISPLIT= 8 -9: X=0.79500000 Y=0.24800000 Z=0.51800000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -10: X=0.43100000 Y=0.20600000 Z=0.80800000 MULT= 2 ISPLIT= 8 -10: X=0.56900000 Y=0.79400000 Z=0.30800000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -11: X=0.34900000 Y=0.06200000 Z=0.51200000 MULT= 2 ISPLIT= 8 -11: X=0.65100000 Y=0.93800000 Z=0.01200000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -12: X=0.94600000 Y=0.02400000 Z=0.23200000 MULT= 2 ISPLIT= 8 -12: X=0.05400000 Y=0.97600000 Z=0.73200000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -13: X=0.33300000 Y=0.21600000 Z=0.15800000 MULT= 2 ISPLIT= 8 -13: X=0.66700000 Y=0.78400000 Z=0.65800000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -14: X=0.11000000 Y=0.42200000 Z=0.32900000 MULT= 2 ISPLIT= 8 -14: X=0.89000000 Y=0.57800000 Z=0.82900000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000