P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 29.787753 7.741263 34.387346 90.000000 90.000000 90.000000 ATOM -1: X=0.00651000 Y=0.25000000 Z=0.62205000 MULT= 4 ISPLIT= 8 -1: X=0.99349000 Y=0.75000000 Z=0.37795000 -1: X=0.50651000 Y=0.25000000 Z=0.87795000 -1: X=0.49349000 Y=0.75000000 Z=0.12205000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.46014000 Y=0.25000000 Z=0.38123000 MULT= 4 ISPLIT= 8 -2: X=0.53986000 Y=0.75000000 Z=0.61877000 -2: X=0.96014000 Y=0.25000000 Z=0.11877000 -2: X=0.03986000 Y=0.75000000 Z=0.88123000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25125000 Y=0.25000000 Z=0.01730000 MULT= 4 ISPLIT= 8 -3: X=0.74875000 Y=0.75000000 Z=0.98270000 -3: X=0.75125000 Y=0.25000000 Z=0.48270000 -3: X=0.24875000 Y=0.75000000 Z=0.51730000 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 -4: X=0.29337000 Y=0.25000000 Z=0.69783000 MULT= 4 ISPLIT= 8 -4: X=0.70663000 Y=0.75000000 Z=0.30217000 -4: X=0.79337000 Y=0.25000000 Z=0.80217000 -4: X=0.20663000 Y=0.75000000 Z=0.19783000 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 -5: X=0.20610000 Y=0.25000000 Z=0.35545000 MULT= 4 ISPLIT= 8 -5: X=0.79390000 Y=0.75000000 Z=0.64455000 -5: X=0.70610000 Y=0.25000000 Z=0.14455000 -5: X=0.29390000 Y=0.75000000 Z=0.85545000 Zn NPT= 781 R0=.000050000 RMT= 2.44 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.10630000 Y=0.25000000 Z=0.25710000 MULT= 4 ISPLIT= 8 -6: X=0.89370000 Y=0.75000000 Z=0.74290000 -6: X=0.60630000 Y=0.25000000 Z=0.24290000 -6: X=0.39370000 Y=0.75000000 Z=0.75710000 S NPT= 781 R0=.000100000 RMT= 1.99 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 -7: X=0.14020000 Y=0.25000000 Z=0.47180000 MULT= 4 ISPLIT= 8 -7: X=0.85980000 Y=0.75000000 Z=0.52820000 -7: X=0.64020000 Y=0.25000000 Z=0.02820000 -7: X=0.35980000 Y=0.75000000 Z=0.97180000 S NPT= 781 R0=.000100000 RMT= 1.99 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=0.21400000 Y=0.25000000 Z=0.84380000 MULT= 4 ISPLIT= 8 -8: X=0.78600000 Y=0.75000000 Z=0.15620000 -8: X=0.71400000 Y=0.25000000 Z=0.65620000 -8: X=0.28600000 Y=0.75000000 Z=0.34380000 S NPT= 781 R0=.000100000 RMT= 1.99 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=0.31890000 Y=0.25000000 Z=0.14810000 MULT= 4 ISPLIT= 8 -9: X=0.68110000 Y=0.75000000 Z=0.85190000 -9: X=0.81890000 Y=0.25000000 Z=0.35190000 -9: X=0.18110000 Y=0.75000000 Z=0.64810000 S NPT= 781 R0=.000100000 RMT= 1.99 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=0.36840000 Y=0.25000000 Z=0.56270000 MULT= 4 ISPLIT= 8 -10: X=0.63160000 Y=0.75000000 Z=0.43730000 -10: X=0.86840000 Y=0.25000000 Z=0.93730000 -10: X=0.13160000 Y=0.75000000 Z=0.06270000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000