P LATTICE,NONEQUIV.ATOMS 4 26 Pmc21 MODE OF CALC=RELA unit=bohr 13.133597 7.351035 14.513097 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.07120000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.92880000 Z=0.50000000 W NPT= 781 R0=.000005000 RMT= 1.71 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.08300000 Z=0.77900000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.91700000 Z=0.27900000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.52200000 Z=0.04900000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.47800000 Z=0.54900000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.31900000 Y=0.00900000 Z=0.54700000 MULT= 4 ISPLIT= 8 -4: X=0.68100000 Y=0.99100000 Z=0.04700000 -4: X=0.68100000 Y=0.00900000 Z=0.54700000 -4: X=0.31900000 Y=0.99100000 Z=0.04700000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000