P LATTICE,NONEQUIV.ATOMS 8 218 P-43n MODE OF CALC=RELA unit=bohr 31.053870 31.053870 31.053870 90.000000 90.000000 90.000000 ATOM -1: X=0.08930000 Y=0.08930000 Z=0.08930000 MULT= 8 ISPLIT= 4 -1: X=0.58930000 Y=0.41070000 Z=0.41070000 -1: X=0.08930000 Y=0.91070000 Z=0.91070000 -1: X=0.91070000 Y=0.91070000 Z=0.08930000 -1: X=0.41070000 Y=0.41070000 Z=0.58930000 -1: X=0.41070000 Y=0.58930000 Z=0.41070000 -1: X=0.91070000 Y=0.08930000 Z=0.91070000 -1: X=0.58930000 Y=0.58930000 Z=0.58930000 Se NPT= 781 R0=.000050000 RMT= 2.12 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.09240000 Y=0.40010000 Z=0.33120000 MULT=24 ISPLIT= 8 -2: X=0.90010000 Y=0.40760000 Z=0.16880000 -2: X=0.09240000 Y=0.59990000 Z=0.66880000 -2: X=0.33120000 Y=0.09240000 Z=0.40010000 -2: X=0.90760000 Y=0.59990000 Z=0.33120000 -2: X=0.09990000 Y=0.40760000 Z=0.83120000 -2: X=0.59240000 Y=0.16880000 Z=0.09990000 -2: X=0.09990000 Y=0.59240000 Z=0.16880000 -2: X=0.90760000 Y=0.40010000 Z=0.66880000 -2: X=0.66880000 Y=0.90760000 Z=0.40010000 -2: X=0.90010000 Y=0.59240000 Z=0.83120000 -2: X=0.40760000 Y=0.83120000 Z=0.09990000 -2: X=0.33120000 Y=0.90760000 Z=0.59990000 -2: X=0.40760000 Y=0.16880000 Z=0.90010000 -2: X=0.66880000 Y=0.09240000 Z=0.59990000 -2: X=0.59240000 Y=0.83120000 Z=0.90010000 -2: X=0.16880000 Y=0.90010000 Z=0.40760000 -2: X=0.40010000 Y=0.33120000 Z=0.09240000 -2: X=0.83120000 Y=0.09990000 Z=0.40760000 -2: X=0.59990000 Y=0.66880000 Z=0.09240000 -2: X=0.16880000 Y=0.09990000 Z=0.59240000 -2: X=0.59990000 Y=0.33120000 Z=0.90760000 -2: X=0.83120000 Y=0.90010000 Z=0.59240000 -2: X=0.40010000 Y=0.66880000 Z=0.90760000 Se NPT= 781 R0=.000050000 RMT= 2.12 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07940000 Y=0.08420000 Z=0.22110000 MULT=24 ISPLIT= 8 -3: X=0.58420000 Y=0.42060000 Z=0.27890000 -3: X=0.07940000 Y=0.91580000 Z=0.77890000 -3: X=0.22110000 Y=0.07940000 Z=0.08420000 -3: X=0.92060000 Y=0.91580000 Z=0.22110000 -3: X=0.41580000 Y=0.42060000 Z=0.72110000 -3: X=0.57940000 Y=0.27890000 Z=0.41580000 -3: X=0.41580000 Y=0.57940000 Z=0.27890000 -3: X=0.92060000 Y=0.08420000 Z=0.77890000 -3: X=0.77890000 Y=0.92060000 Z=0.08420000 -3: X=0.58420000 Y=0.57940000 Z=0.72110000 -3: X=0.42060000 Y=0.72110000 Z=0.41580000 -3: X=0.22110000 Y=0.92060000 Z=0.91580000 -3: X=0.42060000 Y=0.27890000 Z=0.58420000 -3: X=0.77890000 Y=0.07940000 Z=0.91580000 -3: X=0.57940000 Y=0.72110000 Z=0.58420000 -3: X=0.27890000 Y=0.58420000 Z=0.42060000 -3: X=0.08420000 Y=0.22110000 Z=0.07940000 -3: X=0.72110000 Y=0.41580000 Z=0.42060000 -3: X=0.91580000 Y=0.77890000 Z=0.07940000 -3: X=0.27890000 Y=0.41580000 Z=0.57940000 -3: X=0.91580000 Y=0.22110000 Z=0.92060000 -3: X=0.72110000 Y=0.58420000 Z=0.57940000 -3: X=0.08420000 Y=0.77890000 Z=0.92060000 Cl NPT= 781 R0=.000100000 RMT= 1.91 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03710000 Y=0.10000000 Z=0.59820000 MULT=24 ISPLIT= 8 -4: X=0.60000000 Y=0.46290000 Z=0.90180000 -4: X=0.03710000 Y=0.90000000 Z=0.40180000 -4: X=0.59820000 Y=0.03710000 Z=0.10000000 -4: X=0.96290000 Y=0.90000000 Z=0.59820000 -4: X=0.40000000 Y=0.46290000 Z=0.09820000 -4: X=0.53710000 Y=0.90180000 Z=0.40000000 -4: X=0.40000000 Y=0.53710000 Z=0.90180000 -4: X=0.96290000 Y=0.10000000 Z=0.40180000 -4: X=0.40180000 Y=0.96290000 Z=0.10000000 -4: X=0.60000000 Y=0.53710000 Z=0.09820000 -4: X=0.46290000 Y=0.09820000 Z=0.40000000 -4: X=0.59820000 Y=0.96290000 Z=0.90000000 -4: X=0.46290000 Y=0.90180000 Z=0.60000000 -4: X=0.40180000 Y=0.03710000 Z=0.90000000 -4: X=0.53710000 Y=0.09820000 Z=0.60000000 -4: X=0.90180000 Y=0.60000000 Z=0.46290000 -4: X=0.10000000 Y=0.59820000 Z=0.03710000 -4: X=0.09820000 Y=0.40000000 Z=0.46290000 -4: X=0.90000000 Y=0.40180000 Z=0.03710000 -4: X=0.90180000 Y=0.40000000 Z=0.53710000 -4: X=0.90000000 Y=0.59820000 Z=0.96290000 -4: X=0.09820000 Y=0.60000000 Z=0.53710000 -4: X=0.10000000 Y=0.40180000 Z=0.96290000 Cl NPT= 781 R0=.000100000 RMT= 1.91 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.41800000 Y=0.41800000 Z=0.41800000 MULT= 8 ISPLIT= 4 -5: X=0.91800000 Y=0.08200000 Z=0.08200000 -5: X=0.41800000 Y=0.58200000 Z=0.58200000 -5: X=0.58200000 Y=0.58200000 Z=0.41800000 -5: X=0.08200000 Y=0.08200000 Z=0.91800000 -5: X=0.08200000 Y=0.91800000 Z=0.08200000 -5: X=0.58200000 Y=0.41800000 Z=0.58200000 -5: X=0.91800000 Y=0.91800000 Z=0.91800000 Cl NPT= 781 R0=.000100000 RMT= 1.91 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.07800000 Y=0.27090000 Z=0.31910000 MULT=24 ISPLIT= 8 -6: X=0.77090000 Y=0.42200000 Z=0.18090000 -6: X=0.07800000 Y=0.72910000 Z=0.68090000 -6: X=0.31910000 Y=0.07800000 Z=0.27090000 -6: X=0.92200000 Y=0.72910000 Z=0.31910000 -6: X=0.22910000 Y=0.42200000 Z=0.81910000 -6: X=0.57800000 Y=0.18090000 Z=0.22910000 -6: X=0.22910000 Y=0.57800000 Z=0.18090000 -6: X=0.92200000 Y=0.27090000 Z=0.68090000 -6: X=0.68090000 Y=0.92200000 Z=0.27090000 -6: X=0.77090000 Y=0.57800000 Z=0.81910000 -6: X=0.42200000 Y=0.81910000 Z=0.22910000 -6: X=0.31910000 Y=0.92200000 Z=0.72910000 -6: X=0.42200000 Y=0.18090000 Z=0.77090000 -6: X=0.68090000 Y=0.07800000 Z=0.72910000 -6: X=0.57800000 Y=0.81910000 Z=0.77090000 -6: X=0.18090000 Y=0.77090000 Z=0.42200000 -6: X=0.27090000 Y=0.31910000 Z=0.07800000 -6: X=0.81910000 Y=0.22910000 Z=0.42200000 -6: X=0.72910000 Y=0.68090000 Z=0.07800000 -6: X=0.18090000 Y=0.22910000 Z=0.57800000 -6: X=0.72910000 Y=0.31910000 Z=0.92200000 -6: X=0.81910000 Y=0.77090000 Z=0.57800000 -6: X=0.27090000 Y=0.68090000 Z=0.92200000 Cl NPT= 781 R0=.000100000 RMT= 1.91 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.22250000 Y=0.40140000 Z=0.31620000 MULT=24 ISPLIT= 8 -7: X=0.90140000 Y=0.27750000 Z=0.18380000 -7: X=0.22250000 Y=0.59860000 Z=0.68380000 -7: X=0.31620000 Y=0.22250000 Z=0.40140000 -7: X=0.77750000 Y=0.59860000 Z=0.31620000 -7: X=0.09860000 Y=0.27750000 Z=0.81620000 -7: X=0.72250000 Y=0.18380000 Z=0.09860000 -7: X=0.09860000 Y=0.72250000 Z=0.18380000 -7: X=0.77750000 Y=0.40140000 Z=0.68380000 -7: X=0.68380000 Y=0.77750000 Z=0.40140000 -7: X=0.90140000 Y=0.72250000 Z=0.81620000 -7: X=0.27750000 Y=0.81620000 Z=0.09860000 -7: X=0.31620000 Y=0.77750000 Z=0.59860000 -7: X=0.27750000 Y=0.18380000 Z=0.90140000 -7: X=0.68380000 Y=0.22250000 Z=0.59860000 -7: X=0.72250000 Y=0.81620000 Z=0.90140000 -7: X=0.18380000 Y=0.90140000 Z=0.27750000 -7: X=0.40140000 Y=0.31620000 Z=0.22250000 -7: X=0.81620000 Y=0.09860000 Z=0.27750000 -7: X=0.59860000 Y=0.68380000 Z=0.22250000 -7: X=0.18380000 Y=0.09860000 Z=0.72250000 -7: X=0.59860000 Y=0.31620000 Z=0.77750000 -7: X=0.81620000 Y=0.90140000 Z=0.72250000 -7: X=0.40140000 Y=0.68380000 Z=0.77750000 Cl NPT= 781 R0=.000100000 RMT= 1.91 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.07470000 Y=0.41630000 Z=0.16460000 MULT=24 ISPLIT= 8 -8: X=0.91630000 Y=0.42530000 Z=0.33540000 -8: X=0.07470000 Y=0.58370000 Z=0.83540000 -8: X=0.16460000 Y=0.07470000 Z=0.41630000 -8: X=0.92530000 Y=0.58370000 Z=0.16460000 -8: X=0.08370000 Y=0.42530000 Z=0.66460000 -8: X=0.57470000 Y=0.33540000 Z=0.08370000 -8: X=0.08370000 Y=0.57470000 Z=0.33540000 -8: X=0.92530000 Y=0.41630000 Z=0.83540000 -8: X=0.83540000 Y=0.92530000 Z=0.41630000 -8: X=0.91630000 Y=0.57470000 Z=0.66460000 -8: X=0.42530000 Y=0.66460000 Z=0.08370000 -8: X=0.16460000 Y=0.92530000 Z=0.58370000 -8: X=0.42530000 Y=0.33540000 Z=0.91630000 -8: X=0.83540000 Y=0.07470000 Z=0.58370000 -8: X=0.57470000 Y=0.66460000 Z=0.91630000 -8: X=0.33540000 Y=0.91630000 Z=0.42530000 -8: X=0.41630000 Y=0.16460000 Z=0.07470000 -8: X=0.66460000 Y=0.08370000 Z=0.42530000 -8: X=0.58370000 Y=0.83540000 Z=0.07470000 -8: X=0.33540000 Y=0.08370000 Z=0.57470000 -8: X=0.58370000 Y=0.16460000 Z=0.92530000 -8: X=0.66460000 Y=0.91630000 Z=0.57470000 -8: X=0.41630000 Y=0.83540000 Z=0.92530000 Cl NPT= 781 R0=.000100000 RMT= 1.91 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000