P LATTICE,NONEQUIV.ATOMS 5 11 P21/m MODE OF CALC=RELA unit=bohr 17.396819 12.273771 6.440187 90.000000 90.000000103.630000 ATOM -1: X=0.50340000 Y=0.81900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.49660000 Y=0.18100000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.40 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.13650000 Y=0.61340000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.86350000 Y=0.38660000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.40 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29730000 Y=0.03040000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.70270000 Y=0.96960000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65540000 Y=0.47240000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.34460000 Y=0.52760000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.01440000 Y=0.22840000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.98560000 Y=0.77160000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000