P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 20.095348 7.260895 19.772205 90.000000 90.000000 90.000000 ATOM -1: X=0.00560000 Y=0.25000000 Z=0.67480000 MULT= 4 ISPLIT= 8 -1: X=0.99440000 Y=0.75000000 Z=0.32520000 -1: X=0.50560000 Y=0.25000000 Z=0.82520000 -1: X=0.49440000 Y=0.75000000 Z=0.17480000 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=0.17470000 Y=0.25000000 Z=0.03230000 MULT= 4 ISPLIT= 8 -2: X=0.82530000 Y=0.75000000 Z=0.96770000 -2: X=0.67470000 Y=0.25000000 Z=0.46770000 -2: X=0.32530000 Y=0.75000000 Z=0.53230000 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 -3: X=0.44710000 Y=0.25000000 Z=0.37040000 MULT= 4 ISPLIT= 8 -3: X=0.55290000 Y=0.75000000 Z=0.62960000 -3: X=0.94710000 Y=0.25000000 Z=0.12960000 -3: X=0.05290000 Y=0.75000000 Z=0.87040000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -4: X=0.12760000 Y=0.25000000 Z=0.43980000 MULT= 4 ISPLIT= 8 -4: X=0.87240000 Y=0.75000000 Z=0.56020000 -4: X=0.62760000 Y=0.25000000 Z=0.06020000 -4: X=0.37240000 Y=0.75000000 Z=0.93980000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -5: X=0.27770000 Y=0.25000000 Z=0.70370000 MULT= 4 ISPLIT= 8 -5: X=0.72230000 Y=0.75000000 Z=0.29630000 -5: X=0.77770000 Y=0.25000000 Z=0.79630000 -5: X=0.22230000 Y=0.75000000 Z=0.20370000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000