P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 14.154049 18.766870 14.154049 90.000000 90.000000 90.000000 ATOM -1: X=0.26800000 Y=0.14600000 Z=0.02200000 MULT= 8 ISPLIT=15 -1: X=0.73200000 Y=0.85400000 Z=0.97800000 -1: X=0.76800000 Y=0.64600000 Z=0.47800000 -1: X=0.23200000 Y=0.35400000 Z=0.52200000 -1: X=0.23200000 Y=0.64600000 Z=0.02200000 -1: X=0.76800000 Y=0.35400000 Z=0.97800000 -1: X=0.73200000 Y=0.14600000 Z=0.47800000 -1: X=0.26800000 Y=0.85400000 Z=0.52200000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36200000 Y=0.10800000 Z=0.38800000 MULT= 8 ISPLIT=15 -2: X=0.63800000 Y=0.89200000 Z=0.61200000 -2: X=0.86200000 Y=0.60800000 Z=0.11200000 -2: X=0.13800000 Y=0.39200000 Z=0.88800000 -2: X=0.13800000 Y=0.60800000 Z=0.38800000 -2: X=0.86200000 Y=0.39200000 Z=0.61200000 -2: X=0.63800000 Y=0.10800000 Z=0.11200000 -2: X=0.36200000 Y=0.89200000 Z=0.88800000 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=0.40300000 Y=0.40000000 Z=0.15200000 MULT= 8 ISPLIT=15 -3: X=0.59700000 Y=0.60000000 Z=0.84800000 -3: X=0.90300000 Y=0.90000000 Z=0.34800000 -3: X=0.09700000 Y=0.10000000 Z=0.65200000 -3: X=0.09700000 Y=0.90000000 Z=0.15200000 -3: X=0.90300000 Y=0.10000000 Z=0.84800000 -3: X=0.59700000 Y=0.40000000 Z=0.34800000 -3: X=0.40300000 Y=0.60000000 Z=0.65200000 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=0.25300000 Z=0.25000000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.74700000 Z=0.75000000 -4: X=0.50000000 Y=0.75300000 Z=0.25000000 -4: X=0.50000000 Y=0.24700000 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