P LATTICE,NONEQUIV.ATOMS 4 130 P4/ncc MODE OF CALC=RELA unit=bohr 16.138261 16.138261 24.018419 90.000000 90.000000 90.000000 ATOM -1: X=0.11000000 Y=0.60200000 Z=0.08100000 MULT=16 ISPLIT= 8 -1: X=0.89000000 Y=0.39800000 Z=0.91900000 -1: X=0.89800000 Y=0.11000000 Z=0.08100000 -1: X=0.10200000 Y=0.89000000 Z=0.91900000 -1: X=0.39000000 Y=0.60200000 Z=0.58100000 -1: X=0.61000000 Y=0.39800000 Z=0.41900000 -1: X=0.39000000 Y=0.89800000 Z=0.08100000 -1: X=0.61000000 Y=0.10200000 Z=0.91900000 -1: X=0.89800000 Y=0.39000000 Z=0.58100000 -1: X=0.10200000 Y=0.61000000 Z=0.41900000 -1: X=0.60200000 Y=0.39000000 Z=0.08100000 -1: X=0.39800000 Y=0.61000000 Z=0.91900000 -1: X=0.11000000 Y=0.89800000 Z=0.58100000 -1: X=0.89000000 Y=0.10200000 Z=0.41900000 -1: X=0.60200000 Y=0.11000000 Z=0.58100000 -1: X=0.39800000 Y=0.89000000 Z=0.41900000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.75000000 -2: X=0.25000000 Y=0.25000000 Z=0.75000000 -2: X=0.75000000 Y=0.75000000 Z=0.25000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41000000 Y=0.59000000 Z=0.25000000 MULT= 8 ISPLIT= 8 -3: X=0.59000000 Y=0.41000000 Z=0.75000000 -3: X=0.91000000 Y=0.41000000 Z=0.25000000 -3: X=0.09000000 Y=0.59000000 Z=0.75000000 -3: X=0.09000000 Y=0.91000000 Z=0.25000000 -3: X=0.91000000 Y=0.09000000 Z=0.75000000 -3: X=0.59000000 Y=0.09000000 Z=0.25000000 -3: X=0.41000000 Y=0.91000000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.00000000 -4: X=0.25000000 Y=0.25000000 Z=0.50000000 -4: X=0.75000000 Y=0.75000000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000