P LATTICE,NONEQUIV.ATOMS 11 62 Pnma MODE OF CALC=RELA unit=bohr 23.850234 18.540103 19.932831 90.000000 90.000000 90.000000 ATOM -1: X=0.31700000 Y=0.25000000 Z=0.49500000 MULT= 4 ISPLIT= 8 -1: X=0.68300000 Y=0.75000000 Z=0.50500000 -1: X=0.81700000 Y=0.25000000 Z=0.00500000 -1: X=0.18300000 Y=0.75000000 Z=0.99500000 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 -2: X=0.67100000 Y=0.25000000 Z=0.59900000 MULT= 4 ISPLIT= 8 -2: X=0.32900000 Y=0.75000000 Z=0.40100000 -2: X=0.17100000 Y=0.25000000 Z=0.90100000 -2: X=0.82900000 Y=0.75000000 Z=0.09900000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 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 -3: X=0.46900000 Y=0.25000000 Z=0.66300000 MULT= 4 ISPLIT= 8 -3: X=0.53100000 Y=0.75000000 Z=0.33700000 -3: X=0.96900000 Y=0.25000000 Z=0.83700000 -3: X=0.03100000 Y=0.75000000 Z=0.16300000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.05600000 Y=0.25000000 Z=0.27900000 MULT= 4 ISPLIT= 8 -4: X=0.94400000 Y=0.75000000 Z=0.72100000 -4: X=0.55600000 Y=0.25000000 Z=0.22100000 -4: X=0.44400000 Y=0.75000000 Z=0.77900000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.41200000 Y=0.25000000 Z=0.09900000 MULT= 4 ISPLIT= 8 -5: X=0.58800000 Y=0.75000000 Z=0.90100000 -5: X=0.91200000 Y=0.25000000 Z=0.40100000 -5: X=0.08800000 Y=0.75000000 Z=0.59900000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.16900000 Y=0.25000000 Z=0.65200000 MULT= 4 ISPLIT= 8 -6: X=0.83100000 Y=0.75000000 Z=0.34800000 -6: X=0.66900000 Y=0.25000000 Z=0.84800000 -6: X=0.33100000 Y=0.75000000 Z=0.15200000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.03000000 Y=0.07500000 Z=0.15200000 MULT= 8 ISPLIT= 8 -7: X=0.97000000 Y=0.92500000 Z=0.84800000 -7: X=0.53000000 Y=0.07500000 Z=0.34800000 -7: X=0.47000000 Y=0.92500000 Z=0.65200000 -7: X=0.47000000 Y=0.57500000 Z=0.65200000 -7: X=0.53000000 Y=0.42500000 Z=0.34800000 -7: X=0.97000000 Y=0.57500000 Z=0.84800000 -7: X=0.03000000 Y=0.42500000 Z=0.15200000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06800000 Y=0.58200000 Z=0.29000000 MULT= 8 ISPLIT= 8 -8: X=0.93200000 Y=0.41800000 Z=0.71000000 -8: X=0.56800000 Y=0.58200000 Z=0.21000000 -8: X=0.43200000 Y=0.41800000 Z=0.79000000 -8: X=0.43200000 Y=0.08200000 Z=0.79000000 -8: X=0.56800000 Y=0.91800000 Z=0.21000000 -8: X=0.93200000 Y=0.08200000 Z=0.71000000 -8: X=0.06800000 Y=0.91800000 Z=0.29000000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.07400000 Y=0.08000000 Z=0.58200000 MULT= 8 ISPLIT= 8 -9: X=0.92600000 Y=0.92000000 Z=0.41800000 -9: X=0.57400000 Y=0.08000000 Z=0.91800000 -9: X=0.42600000 Y=0.92000000 Z=0.08200000 -9: X=0.42600000 Y=0.58000000 Z=0.08200000 -9: X=0.57400000 Y=0.42000000 Z=0.91800000 -9: X=0.92600000 Y=0.58000000 Z=0.41800000 -9: X=0.07400000 Y=0.42000000 Z=0.58200000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.32100000 Y=0.07600000 Z=0.16600000 MULT= 8 ISPLIT= 8 -10: X=0.67900000 Y=0.92400000 Z=0.83400000 -10: X=0.82100000 Y=0.07600000 Z=0.33400000 -10: X=0.17900000 Y=0.92400000 Z=0.66600000 -10: X=0.17900000 Y=0.57600000 Z=0.66600000 -10: X=0.82100000 Y=0.42400000 Z=0.33400000 -10: X=0.67900000 Y=0.57600000 Z=0.83400000 -10: X=0.32100000 Y=0.42400000 Z=0.16600000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.36100000 Y=0.04300000 Z=0.36100000 MULT= 8 ISPLIT= 8 -11: X=0.63900000 Y=0.95700000 Z=0.63900000 -11: X=0.86100000 Y=0.04300000 Z=0.13900000 -11: X=0.13900000 Y=0.95700000 Z=0.86100000 -11: X=0.13900000 Y=0.54300000 Z=0.86100000 -11: X=0.86100000 Y=0.45700000 Z=0.13900000 -11: X=0.63900000 Y=0.54300000 Z=0.63900000 -11: X=0.36100000 Y=0.45700000 Z=0.36100000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000