P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 18.649707 22.790097 9.750987 90.000000 90.000000 90.000000 ATOM -1: X=0.06103000 Y=0.25000000 Z=0.62444000 MULT= 4 ISPLIT= 8 -1: X=0.93897000 Y=0.75000000 Z=0.37556000 -1: X=0.56103000 Y=0.25000000 Z=0.87556000 -1: X=0.43897000 Y=0.75000000 Z=0.12444000 O NPT= 781 R0=.000100000 RMT= 1.13 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.13439000 Y=0.25000000 Z=0.79710000 MULT= 4 ISPLIT= 8 -2: X=0.86561000 Y=0.75000000 Z=0.20290000 -2: X=0.63439000 Y=0.25000000 Z=0.70290000 -2: X=0.36561000 Y=0.75000000 Z=0.29710000 C NPT= 781 R0=.000100000 RMT= 1.02 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.71456000 Y=0.25000000 Z=0.51380000 MULT= 4 ISPLIT= 8 -3: X=0.28544000 Y=0.75000000 Z=0.48620000 -3: X=0.21456000 Y=0.25000000 Z=0.98620000 -3: X=0.78544000 Y=0.75000000 Z=0.01380000 C NPT= 781 R0=.000100000 RMT= 1.02 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29126000 Y=0.25000000 Z=0.17840000 MULT= 4 ISPLIT= 8 -4: X=0.70874000 Y=0.75000000 Z=0.82160000 -4: X=0.79126000 Y=0.25000000 Z=0.32160000 -4: X=0.20874000 Y=0.75000000 Z=0.67840000 C NPT= 781 R0=.000100000 RMT= 1.02 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.36090000 Y=0.25000000 Z=0.35564000 MULT= 4 ISPLIT= 8 -5: X=0.63910000 Y=0.75000000 Z=0.64436000 -5: X=0.86090000 Y=0.25000000 Z=0.14436000 -5: X=0.13910000 Y=0.75000000 Z=0.85564000 O NPT= 781 R0=.000100000 RMT= 1.13 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.07796000 Y=0.00322000 Z=0.19118000 MULT= 8 ISPLIT= 8 -6: X=0.92204000 Y=0.99678000 Z=0.80882000 -6: X=0.57796000 Y=0.00322000 Z=0.30882000 -6: X=0.42204000 Y=0.99678000 Z=0.69118000 -6: X=0.42204000 Y=0.50322000 Z=0.69118000 -6: X=0.57796000 Y=0.49678000 Z=0.30882000 -6: X=0.92204000 Y=0.50322000 Z=0.80882000 -6: X=0.07796000 Y=0.49678000 Z=0.19118000 C NPT= 781 R0=.000100000 RMT= 1.02 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=0.14882000 Y=0.00662000 Z=0.36684000 MULT= 8 ISPLIT= 8 -7: X=0.85118000 Y=0.99338000 Z=0.63316000 -7: X=0.64882000 Y=0.00662000 Z=0.13316000 -7: X=0.35118000 Y=0.99338000 Z=0.86684000 -7: X=0.35118000 Y=0.50662000 Z=0.86684000 -7: X=0.64882000 Y=0.49338000 Z=0.13316000 -7: X=0.85118000 Y=0.50662000 Z=0.63316000 -7: X=0.14882000 Y=0.49338000 Z=0.36684000 O NPT= 781 R0=.000100000 RMT= 1.13 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.50000000 Y=0.00000000 Z=0.50000000 -8: X=0.50000000 Y=0.50000000 Z=0.50000000 -8: X=0.00000000 Y=0.50000000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.02 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000