P LATTICE,NONEQUIV.ATOMS 6 102 P42nm MODE OF CALC=RELA unit=bohr 20.620692 20.620692 6.283339 90.000000 90.000000 90.000000 ATOM -1: X=0.08470000 Y=0.34480000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.15520000 Y=0.58470000 Z=0.50000000 -1: X=0.41530000 Y=0.84480000 Z=0.50000000 -1: X=0.91530000 Y=0.65520000 Z=0.00000000 -1: X=0.65520000 Y=0.91530000 Z=0.00000000 -1: X=0.84480000 Y=0.41530000 Z=0.50000000 -1: X=0.58470000 Y=0.15520000 Z=0.50000000 -1: X=0.34480000 Y=0.08470000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 1.92 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11990000 Y=0.11990000 Z=0.48460000 MULT= 4 ISPLIT= 8 -2: X=0.38010000 Y=0.61990000 Z=0.98460000 -2: X=0.88010000 Y=0.88010000 Z=0.48460000 -2: X=0.61990000 Y=0.38010000 Z=0.98460000 Zn NPT= 781 R0=.000050000 RMT= 1.92 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.34750000 Y=0.34750000 Z=0.47090000 MULT= 4 ISPLIT= 8 -3: X=0.15250000 Y=0.84750000 Z=0.97090000 -3: X=0.65250000 Y=0.65250000 Z=0.47090000 -3: X=0.84750000 Y=0.15250000 Z=0.97090000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00780000 Y=0.68690000 Z=0.47860000 MULT= 8 ISPLIT= 8 -4: X=0.81310000 Y=0.50780000 Z=0.97860000 -4: X=0.49220000 Y=0.18690000 Z=0.97860000 -4: X=0.99220000 Y=0.31310000 Z=0.47860000 -4: X=0.31310000 Y=0.99220000 Z=0.47860000 -4: X=0.18690000 Y=0.49220000 Z=0.97860000 -4: X=0.50780000 Y=0.81310000 Z=0.97860000 -4: X=0.68690000 Y=0.00780000 Z=0.47860000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -5: X=0.19520000 Y=0.19520000 Z=0.03220000 MULT= 4 ISPLIT= 8 -5: X=0.30480000 Y=0.69520000 Z=0.53220000 -5: X=0.80480000 Y=0.80480000 Z=0.03220000 -5: X=0.69520000 Y=0.30480000 Z=0.53220000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.62310000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.50000000 Z=0.12310000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000