P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 14.405382 19.163713 14.507428 90.000000 90.000000 90.000000 ATOM -1: X=0.26829000 Y=0.14600000 Z=0.02183000 MULT= 8 ISPLIT=15 -1: X=0.73171000 Y=0.85400000 Z=0.97817000 -1: X=0.76829000 Y=0.64600000 Z=0.47817000 -1: X=0.23171000 Y=0.35400000 Z=0.52183000 -1: X=0.23171000 Y=0.64600000 Z=0.02183000 -1: X=0.76829000 Y=0.35400000 Z=0.97817000 -1: X=0.73171000 Y=0.14600000 Z=0.47817000 -1: X=0.26829000 Y=0.85400000 Z=0.52183000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36150000 Y=0.10770000 Z=0.38760000 MULT= 8 ISPLIT=15 -2: X=0.63850000 Y=0.89230000 Z=0.61240000 -2: X=0.86150000 Y=0.60770000 Z=0.11240000 -2: X=0.13850000 Y=0.39230000 Z=0.88760000 -2: X=0.13850000 Y=0.60770000 Z=0.38760000 -2: X=0.86150000 Y=0.39230000 Z=0.61240000 -2: X=0.63850000 Y=0.10770000 Z=0.11240000 -2: X=0.36150000 Y=0.89230000 Z=0.88760000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -3: X=0.40280000 Y=0.40040000 Z=0.15160000 MULT= 8 ISPLIT=15 -3: X=0.59720000 Y=0.59960000 Z=0.84840000 -3: X=0.90280000 Y=0.90040000 Z=0.34840000 -3: X=0.09720000 Y=0.09960000 Z=0.65160000 -3: X=0.09720000 Y=0.90040000 Z=0.15160000 -3: X=0.90280000 Y=0.09960000 Z=0.84840000 -3: X=0.59720000 Y=0.40040000 Z=0.34840000 -3: X=0.40280000 Y=0.59960000 Z=0.65160000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.25280000 Z=0.25000000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.74720000 Z=0.75000000 -4: X=0.50000000 Y=0.75280000 Z=0.25000000 -4: X=0.50000000 Y=0.24720000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000