P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 20.014089 6.719866 9.989092 90.000000 90.000000 93.840000 ATOM -1: X=0.35584000 Y=0.29845000 Z=0.05652000 MULT= 4 ISPLIT= 8 -1: X=0.64416000 Y=0.70155000 Z=0.94348000 -1: X=0.14416000 Y=0.20155000 Z=0.55652000 -1: X=0.85584000 Y=0.79845000 Z=0.44348000 Na NPT= 781 R0=.000100000 RMT= 1.63 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 -2: X=0.15060000 Y=0.16121000 Z=0.88324000 MULT= 4 ISPLIT= 8 -2: X=0.84940000 Y=0.83879000 Z=0.11676000 -2: X=0.34940000 Y=0.33879000 Z=0.38324000 -2: X=0.65060000 Y=0.66121000 Z=0.61676000 O NPT= 781 R0=.000100000 RMT= 1.24 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 -3: X=0.06707000 Y=0.22946000 Z=0.26902000 MULT= 4 ISPLIT= 8 -3: X=0.93293000 Y=0.77054000 Z=0.73098000 -3: X=0.43293000 Y=0.27054000 Z=0.76902000 -3: X=0.56707000 Y=0.72946000 Z=0.23098000 O NPT= 781 R0=.000100000 RMT= 1.24 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 -4: X=0.06311000 Y=0.11343000 Z=0.04402000 MULT= 4 ISPLIT= 8 -4: X=0.93689000 Y=0.88657000 Z=0.95598000 -4: X=0.43689000 Y=0.38657000 Z=0.54402000 -4: X=0.56311000 Y=0.61343000 Z=0.45598000 C NPT= 781 R0=.000100000 RMT= 1.12 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000