P LATTICE,NONEQUIV.ATOMS 11 62 Pnma MODE OF CALC=RELA unit=bohr 31.671810 7.728980 32.873676 90.000000 90.000000 90.000000 ATOM -1: X=0.05890000 Y=0.25000000 Z=0.08910000 MULT= 4 ISPLIT= 8 -1: X=0.94110000 Y=0.75000000 Z=0.91090000 -1: X=0.55890000 Y=0.25000000 Z=0.41090000 -1: X=0.44110000 Y=0.75000000 Z=0.58910000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.31470000 Y=0.25000000 Z=0.06520000 MULT= 4 ISPLIT= 8 -2: X=0.68530000 Y=0.75000000 Z=0.93480000 -2: X=0.81470000 Y=0.25000000 Z=0.43480000 -2: X=0.18530000 Y=0.75000000 Z=0.56520000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.31520000 Y=0.25000000 Z=0.76910000 MULT= 4 ISPLIT= 8 -3: X=0.68480000 Y=0.75000000 Z=0.23090000 -3: X=0.81520000 Y=0.25000000 Z=0.73090000 -3: X=0.18480000 Y=0.75000000 Z=0.26910000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.07530000 Y=0.25000000 Z=0.41730000 MULT= 4 ISPLIT= 8 -4: X=0.92470000 Y=0.75000000 Z=0.58270000 -4: X=0.57530000 Y=0.25000000 Z=0.08270000 -4: X=0.42470000 Y=0.75000000 Z=0.91730000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.30440000 Y=0.25000000 Z=0.41860000 MULT= 4 ISPLIT= 8 -5: X=0.69560000 Y=0.75000000 Z=0.58140000 -5: X=0.80440000 Y=0.25000000 Z=0.08140000 -5: X=0.19560000 Y=0.75000000 Z=0.91860000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.07150000 Y=0.25000000 Z=0.74090000 MULT= 4 ISPLIT= 8 -6: X=0.92850000 Y=0.75000000 Z=0.25910000 -6: X=0.57150000 Y=0.25000000 Z=0.75910000 -6: X=0.42850000 Y=0.75000000 Z=0.24090000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.04900000 Y=0.25000000 Z=0.24300000 MULT= 4 ISPLIT= 8 -7: X=0.95100000 Y=0.75000000 Z=0.75700000 -7: X=0.54900000 Y=0.25000000 Z=0.25700000 -7: X=0.45100000 Y=0.75000000 Z=0.74300000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.31600000 Y=0.25000000 Z=0.23000000 MULT= 4 ISPLIT= 8 -8: X=0.68400000 Y=0.75000000 Z=0.77000000 -8: X=0.81600000 Y=0.25000000 Z=0.27000000 -8: X=0.18400000 Y=0.75000000 Z=0.73000000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.04700000 Y=0.25000000 Z=0.59100000 MULT= 4 ISPLIT= 8 -9: X=0.95300000 Y=0.75000000 Z=0.40900000 -9: X=0.54700000 Y=0.25000000 Z=0.90900000 -9: X=0.45300000 Y=0.75000000 Z=0.09100000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.33400000 Y=0.25000000 Z=0.59900000 MULT= 4 ISPLIT= 8 -10: X=0.66600000 Y=0.75000000 Z=0.40100000 -10: X=0.83400000 Y=0.25000000 Z=0.90100000 -10: X=0.16600000 Y=0.75000000 Z=0.09900000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.57000000 Y=0.25000000 Z=0.58400000 MULT= 4 ISPLIT= 8 -11: X=0.43000000 Y=0.75000000 Z=0.41600000 -11: X=0.07000000 Y=0.25000000 Z=0.91600000 -11: X=0.93000000 Y=0.75000000 Z=0.08400000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000