P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 10.556010 11.087023 21.363354 90.000000 90.000000 92.950000 ATOM -1: X=0.26900000 Y=0.00940000 Z=0.37510000 MULT= 4 ISPLIT= 8 -1: X=0.73100000 Y=0.99060000 Z=0.62490000 -1: X=0.23100000 Y=0.49060000 Z=0.87510000 -1: X=0.76900000 Y=0.50940000 Z=0.12490000 Na NPT= 781 R0=.000100000 RMT= 2.45 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=0.27860000 Y=0.46120000 Z=0.14100000 MULT= 4 ISPLIT= 8 -2: X=0.72140000 Y=0.53880000 Z=0.85900000 -2: X=0.22140000 Y=0.03880000 Z=0.64100000 -2: X=0.77860000 Y=0.96120000 Z=0.35900000 As NPT= 781 R0=.000050000 RMT= 2.20 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36930000 Y=0.52350000 Z=0.33960000 MULT= 4 ISPLIT= 8 -3: X=0.63070000 Y=0.47650000 Z=0.66040000 -3: X=0.13070000 Y=0.97650000 Z=0.83960000 -3: X=0.86930000 Y=0.02350000 Z=0.16040000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.27500000 Y=0.09060000 Z=0.12440000 MULT= 4 ISPLIT= 8 -4: X=0.72500000 Y=0.90940000 Z=0.87560000 -4: X=0.22500000 Y=0.40940000 Z=0.62440000 -4: X=0.77500000 Y=0.59060000 Z=0.37560000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000