P LATTICE,NONEQUIV.ATOMS 18 62 Pnma MODE OF CALC=RELA unit=bohr 45.189021 7.674178 36.095659 90.000000 90.000000 90.000000 ATOM -1: X=0.34500000 Y=0.25000000 Z=0.48200000 MULT= 4 ISPLIT= 8 -1: X=0.65500000 Y=0.75000000 Z=0.51800000 -1: X=0.84500000 Y=0.25000000 Z=0.01800000 -1: X=0.15500000 Y=0.75000000 Z=0.98200000 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=0.19800000 Y=0.25000000 Z=0.59300000 MULT= 4 ISPLIT= 8 -2: X=0.80200000 Y=0.75000000 Z=0.40700000 -2: X=0.69800000 Y=0.25000000 Z=0.90700000 -2: X=0.30200000 Y=0.75000000 Z=0.09300000 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=0.46000000 Y=0.25000000 Z=0.77400000 MULT= 4 ISPLIT= 8 -3: X=0.54000000 Y=0.75000000 Z=0.22600000 -3: X=0.96000000 Y=0.25000000 Z=0.72600000 -3: X=0.04000000 Y=0.75000000 Z=0.27400000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.43300000 Y=0.25000000 Z=0.03500000 MULT= 4 ISPLIT= 8 -4: X=0.56700000 Y=0.75000000 Z=0.96500000 -4: X=0.93300000 Y=0.25000000 Z=0.46500000 -4: X=0.06700000 Y=0.75000000 Z=0.53500000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.01100000 Y=0.25000000 Z=0.09100000 MULT= 4 ISPLIT= 8 -5: X=0.98900000 Y=0.75000000 Z=0.90900000 -5: X=0.51100000 Y=0.25000000 Z=0.40900000 -5: X=0.48900000 Y=0.75000000 Z=0.59100000 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 -6: X=0.17100000 Y=0.25000000 Z=0.18600000 MULT= 4 ISPLIT= 8 -6: X=0.82900000 Y=0.75000000 Z=0.81400000 -6: X=0.67100000 Y=0.25000000 Z=0.31400000 -6: X=0.32900000 Y=0.75000000 Z=0.68600000 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=0.29400000 Y=0.25000000 Z=0.88300000 MULT= 4 ISPLIT= 8 -7: X=0.70600000 Y=0.75000000 Z=0.11700000 -7: X=0.79400000 Y=0.25000000 Z=0.61700000 -7: X=0.20600000 Y=0.75000000 Z=0.38300000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.12600000 Y=0.25000000 Z=0.79300000 MULT= 4 ISPLIT= 8 -8: X=0.87400000 Y=0.75000000 Z=0.20700000 -8: X=0.62600000 Y=0.25000000 Z=0.70700000 -8: X=0.37400000 Y=0.75000000 Z=0.29300000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.13800000 Y=0.25000000 Z=0.47600000 MULT= 4 ISPLIT= 8 -9: X=0.86200000 Y=0.75000000 Z=0.52400000 -9: X=0.63800000 Y=0.25000000 Z=0.02400000 -9: X=0.36200000 Y=0.75000000 Z=0.97600000 S NPT= 781 R0=.000100000 RMT= 2.09 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=0.23000000 Y=0.25000000 Z=0.02900000 MULT= 4 ISPLIT= 8 -10: X=0.77000000 Y=0.75000000 Z=0.97100000 -10: X=0.73000000 Y=0.25000000 Z=0.47100000 -10: X=0.27000000 Y=0.75000000 Z=0.52900000 S NPT= 781 R0=.000100000 RMT= 2.09 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=0.00200000 Y=0.25000000 Z=0.58700000 MULT= 4 ISPLIT= 8 -11: X=0.99800000 Y=0.75000000 Z=0.41300000 -11: X=0.50200000 Y=0.25000000 Z=0.91300000 -11: X=0.49800000 Y=0.75000000 Z=0.08700000 S NPT= 781 R0=.000100000 RMT= 2.09 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 -12: X=0.36100000 Y=0.25000000 Z=0.15200000 MULT= 4 ISPLIT= 8 -12: X=0.63900000 Y=0.75000000 Z=0.84800000 -12: X=0.86100000 Y=0.25000000 Z=0.34800000 -12: X=0.13900000 Y=0.75000000 Z=0.65200000 S NPT= 781 R0=.000100000 RMT= 2.09 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 -13: X=0.46500000 Y=0.25000000 Z=0.28500000 MULT= 4 ISPLIT= 8 -13: X=0.53500000 Y=0.75000000 Z=0.71500000 -13: X=0.96500000 Y=0.25000000 Z=0.21500000 -13: X=0.03500000 Y=0.75000000 Z=0.78500000 S NPT= 781 R0=.000100000 RMT= 2.09 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 -14: X=0.26500000 Y=0.25000000 Z=0.72800000 MULT= 4 ISPLIT= 8 -14: X=0.73500000 Y=0.75000000 Z=0.27200000 -14: X=0.76500000 Y=0.25000000 Z=0.77200000 -14: X=0.23500000 Y=0.75000000 Z=0.22800000 S NPT= 781 R0=.000100000 RMT= 2.09 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 -15: X=0.41200000 Y=0.25000000 Z=0.63100000 MULT= 4 ISPLIT= 8 -15: X=0.58800000 Y=0.75000000 Z=0.36900000 -15: X=0.91200000 Y=0.25000000 Z=0.86900000 -15: X=0.08800000 Y=0.75000000 Z=0.13100000 S NPT= 781 R0=.000100000 RMT= 2.09 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 -16: X=0.12500000 Y=0.25000000 Z=0.30600000 MULT= 4 ISPLIT= 8 -16: X=0.87500000 Y=0.75000000 Z=0.69400000 -16: X=0.62500000 Y=0.25000000 Z=0.19400000 -16: X=0.37500000 Y=0.75000000 Z=0.80600000 S NPT= 781 R0=.000100000 RMT= 2.09 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 -17: X=0.29600000 Y=0.25000000 Z=0.36000000 MULT= 4 ISPLIT= 8 -17: X=0.70400000 Y=0.75000000 Z=0.64000000 -17: X=0.79600000 Y=0.25000000 Z=0.14000000 -17: X=0.20400000 Y=0.75000000 Z=0.86000000 S NPT= 781 R0=.000100000 RMT= 2.09 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 -18: X=0.58200000 Y=0.25000000 Z=0.56600000 MULT= 4 ISPLIT= 8 -18: X=0.41800000 Y=0.75000000 Z=0.43400000 -18: X=0.08200000 Y=0.25000000 Z=0.93400000 -18: X=0.91800000 Y=0.75000000 Z=0.06600000 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000