P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 14.970977 20.249360 14.999701 90.000000 90.000000 90.000000 ATOM -1: X=0.25480000 Y=0.14740000 Z=0.00730000 MULT= 8 ISPLIT=15 -1: X=0.74520000 Y=0.85260000 Z=0.99270000 -1: X=0.75480000 Y=0.64740000 Z=0.49270000 -1: X=0.24520000 Y=0.35260000 Z=0.50730000 -1: X=0.24520000 Y=0.64740000 Z=0.00730000 -1: X=0.75480000 Y=0.35260000 Z=0.99270000 -1: X=0.74520000 Y=0.14740000 Z=0.49270000 -1: X=0.25480000 Y=0.85260000 Z=0.50730000 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=0.35980000 Y=0.40030000 Z=0.12600000 MULT= 8 ISPLIT=15 -2: X=0.64020000 Y=0.59970000 Z=0.87400000 -2: X=0.85980000 Y=0.90030000 Z=0.37400000 -2: X=0.14020000 Y=0.09970000 Z=0.62600000 -2: X=0.14020000 Y=0.90030000 Z=0.12600000 -2: X=0.85980000 Y=0.09970000 Z=0.87400000 -2: X=0.64020000 Y=0.40030000 Z=0.37400000 -2: X=0.35980000 Y=0.59970000 Z=0.62600000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40000000 Y=0.11620000 Z=0.37200000 MULT= 8 ISPLIT=15 -3: X=0.60000000 Y=0.88380000 Z=0.62800000 -3: X=0.90000000 Y=0.61620000 Z=0.12800000 -3: X=0.10000000 Y=0.38380000 Z=0.87200000 -3: X=0.10000000 Y=0.61620000 Z=0.37200000 -3: X=0.90000000 Y=0.38380000 Z=0.62800000 -3: X=0.60000000 Y=0.11620000 Z=0.12800000 -3: X=0.40000000 Y=0.88380000 Z=0.87200000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 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=0.25500000 Z=0.25000000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.74500000 Z=0.75000000 -4: X=0.50000000 Y=0.75500000 Z=0.25000000 -4: X=0.50000000 Y=0.24500000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000