P LATTICE,NONEQUIV.ATOMS 8 58 Pnnm MODE OF CALC=RELA unit=bohr 19.721938 25.527365 14.229449 90.000000 90.000000 90.000000 ATOM -1: X=0.05880000 Y=0.40220000 Z=0.26970000 MULT= 8 ISPLIT= 8 -1: X=0.94120000 Y=0.59780000 Z=0.73030000 -1: X=0.05880000 Y=0.40220000 Z=0.73030000 -1: X=0.94120000 Y=0.59780000 Z=0.26970000 -1: X=0.44120000 Y=0.90220000 Z=0.76970000 -1: X=0.55880000 Y=0.09780000 Z=0.23030000 -1: X=0.44120000 Y=0.90220000 Z=0.23030000 -1: X=0.55880000 Y=0.09780000 Z=0.76970000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.31280000 Y=0.53880000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.68720000 Y=0.46120000 Z=0.00000000 -2: X=0.18720000 Y=0.03880000 Z=0.50000000 -2: X=0.81280000 Y=0.96120000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30530000 Y=0.24780000 Z=0.25760000 MULT= 8 ISPLIT= 8 -3: X=0.69470000 Y=0.75220000 Z=0.74240000 -3: X=0.30530000 Y=0.24780000 Z=0.74240000 -3: X=0.69470000 Y=0.75220000 Z=0.25760000 -3: X=0.19470000 Y=0.74780000 Z=0.75760000 -3: X=0.80530000 Y=0.25220000 Z=0.24240000 -3: X=0.19470000 Y=0.74780000 Z=0.24240000 -3: X=0.80530000 Y=0.25220000 Z=0.75760000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.19894000 Y=0.00519000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.80106000 Y=0.99481000 Z=0.00000000 -4: X=0.30106000 Y=0.50519000 Z=0.50000000 -4: X=0.69894000 Y=0.49481000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06861000 Y=0.26204000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.93139000 Y=0.73796000 Z=0.00000000 -5: X=0.43139000 Y=0.76204000 Z=0.50000000 -5: X=0.56861000 Y=0.23796000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.44235000 Y=0.35738000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.55765000 Y=0.64262000 Z=0.00000000 -6: X=0.05765000 Y=0.85738000 Z=0.50000000 -6: X=0.94235000 Y=0.14262000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.70184000 Y=0.15915000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.29816000 Y=0.84085000 Z=0.00000000 -7: X=0.79816000 Y=0.65915000 Z=0.50000000 -7: X=0.20184000 Y=0.34085000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.06 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 -8: X=0.32711000 Y=0.06685000 Z=0.24699000 MULT= 8 ISPLIT= 8 -8: X=0.67289000 Y=0.93315000 Z=0.75301000 -8: X=0.32711000 Y=0.06685000 Z=0.75301000 -8: X=0.67289000 Y=0.93315000 Z=0.24699000 -8: X=0.17289000 Y=0.56685000 Z=0.74699000 -8: X=0.82711000 Y=0.43315000 Z=0.25301000 -8: X=0.17289000 Y=0.56685000 Z=0.25301000 -8: X=0.82711000 Y=0.43315000 Z=0.74699000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000