F LATTICE,NONEQUIV.ATOMS 13 219 F-43c MODE OF CALC=RELA unit=bohr 47.141108 47.141108 47.141108 90.000000 90.000000 90.000000 ATOM -1: X=0.18842000 Y=0.18842000 Z=0.18842000 MULT= 8 ISPLIT= 4 -1: X=0.18842000 Y=0.81158000 Z=0.31158000 -1: X=0.18842000 Y=0.81158000 Z=0.81158000 -1: X=0.81158000 Y=0.81158000 Z=0.18842000 -1: X=0.81158000 Y=0.81158000 Z=0.68842000 -1: X=0.81158000 Y=0.18842000 Z=0.31158000 -1: X=0.81158000 Y=0.18842000 Z=0.81158000 -1: X=0.18842000 Y=0.18842000 Z=0.68842000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.04454000 Y=0.08267000 Z=0.18931000 MULT=24 ISPLIT= 8 -2: X=0.08267000 Y=0.95546000 Z=0.31069000 -2: X=0.04454000 Y=0.91733000 Z=0.81069000 -2: X=0.18931000 Y=0.04454000 Z=0.08267000 -2: X=0.95546000 Y=0.91733000 Z=0.18931000 -2: X=0.91733000 Y=0.95546000 Z=0.68931000 -2: X=0.04454000 Y=0.81069000 Z=0.41733000 -2: X=0.91733000 Y=0.04454000 Z=0.31069000 -2: X=0.95546000 Y=0.08267000 Z=0.81069000 -2: X=0.81069000 Y=0.95546000 Z=0.08267000 -2: X=0.08267000 Y=0.04454000 Z=0.68931000 -2: X=0.95546000 Y=0.18931000 Z=0.41733000 -2: X=0.18931000 Y=0.95546000 Z=0.91733000 -2: X=0.95546000 Y=0.81069000 Z=0.58267000 -2: X=0.81069000 Y=0.04454000 Z=0.91733000 -2: X=0.04454000 Y=0.18931000 Z=0.58267000 -2: X=0.81069000 Y=0.08267000 Z=0.45546000 -2: X=0.08267000 Y=0.18931000 Z=0.04454000 -2: X=0.18931000 Y=0.91733000 Z=0.45546000 -2: X=0.91733000 Y=0.81069000 Z=0.04454000 -2: X=0.81069000 Y=0.91733000 Z=0.54454000 -2: X=0.91733000 Y=0.18931000 Z=0.95546000 -2: X=0.18931000 Y=0.08267000 Z=0.54454000 -2: X=0.08267000 Y=0.81069000 Z=0.95546000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 3: X=0.00000000 Y=0.00000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 1.88 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -4: X=0.25000000 Y=0.00000000 Z=0.25000000 -4: X=0.00000000 Y=0.75000000 Z=0.25000000 -4: X=0.75000000 Y=0.00000000 Z=0.25000000 -4: X=0.75000000 Y=0.25000000 Z=0.50000000 -4: X=0.75000000 Y=0.75000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 1.88 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.37930000 Y=0.37930000 Z=0.37930000 MULT= 8 ISPLIT= 4 -5: X=0.37930000 Y=0.62070000 Z=0.12070000 -5: X=0.37930000 Y=0.62070000 Z=0.62070000 -5: X=0.62070000 Y=0.62070000 Z=0.37930000 -5: X=0.62070000 Y=0.62070000 Z=0.87930000 -5: X=0.62070000 Y=0.37930000 Z=0.12070000 -5: X=0.62070000 Y=0.37930000 Z=0.62070000 -5: X=0.37930000 Y=0.37930000 Z=0.87930000 Zn NPT= 781 R0=.000050000 RMT= 1.88 Z: 30.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.04170000 Y=0.04170000 Z=0.04170000 MULT= 8 ISPLIT= 4 -6: X=0.04170000 Y=0.95830000 Z=0.45830000 -6: X=0.04170000 Y=0.95830000 Z=0.95830000 -6: X=0.95830000 Y=0.95830000 Z=0.04170000 -6: X=0.95830000 Y=0.95830000 Z=0.54170000 -6: X=0.95830000 Y=0.04170000 Z=0.45830000 -6: X=0.95830000 Y=0.04170000 Z=0.95830000 -6: X=0.04170000 Y=0.04170000 Z=0.54170000 C NPT= 781 R0=.000100000 RMT= 0.93 Z: 6.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -7: X=0.04230000 Y=0.22500000 Z=0.19830000 MULT=24 ISPLIT= 8 -7: X=0.22500000 Y=0.95770000 Z=0.30170000 -7: X=0.04230000 Y=0.77500000 Z=0.80170000 -7: X=0.19830000 Y=0.04230000 Z=0.22500000 -7: X=0.95770000 Y=0.77500000 Z=0.19830000 -7: X=0.77500000 Y=0.95770000 Z=0.69830000 -7: X=0.04230000 Y=0.80170000 Z=0.27500000 -7: X=0.77500000 Y=0.04230000 Z=0.30170000 -7: X=0.95770000 Y=0.22500000 Z=0.80170000 -7: X=0.80170000 Y=0.95770000 Z=0.22500000 -7: X=0.22500000 Y=0.04230000 Z=0.69830000 -7: X=0.95770000 Y=0.19830000 Z=0.27500000 -7: X=0.19830000 Y=0.95770000 Z=0.77500000 -7: X=0.95770000 Y=0.80170000 Z=0.72500000 -7: X=0.80170000 Y=0.04230000 Z=0.77500000 -7: X=0.04230000 Y=0.19830000 Z=0.72500000 -7: X=0.80170000 Y=0.22500000 Z=0.45770000 -7: X=0.22500000 Y=0.19830000 Z=0.04230000 -7: X=0.19830000 Y=0.77500000 Z=0.45770000 -7: X=0.77500000 Y=0.80170000 Z=0.04230000 -7: X=0.80170000 Y=0.77500000 Z=0.54230000 -7: X=0.77500000 Y=0.19830000 Z=0.95770000 -7: X=0.19830000 Y=0.22500000 Z=0.54230000 -7: X=0.22500000 Y=0.80170000 Z=0.95770000 C NPT= 781 R0=.000100000 RMT= 0.93 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.32580000 Y=0.32580000 Z=0.32580000 MULT= 8 ISPLIT= 4 -8: X=0.32580000 Y=0.67420000 Z=0.17420000 -8: X=0.32580000 Y=0.67420000 Z=0.67420000 -8: X=0.67420000 Y=0.67420000 Z=0.32580000 -8: X=0.67420000 Y=0.67420000 Z=0.82580000 -8: X=0.67420000 Y=0.32580000 Z=0.17420000 -8: X=0.67420000 Y=0.32580000 Z=0.67420000 -8: X=0.32580000 Y=0.32580000 Z=0.82580000 C NPT= 781 R0=.000100000 RMT= 0.93 Z: 6.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -9: X=0.05690000 Y=0.08690000 Z=0.33540000 MULT=24 ISPLIT= 8 -9: X=0.08690000 Y=0.94310000 Z=0.16460000 -9: X=0.05690000 Y=0.91310000 Z=0.66460000 -9: X=0.33540000 Y=0.05690000 Z=0.08690000 -9: X=0.94310000 Y=0.91310000 Z=0.33540000 -9: X=0.91310000 Y=0.94310000 Z=0.83540000 -9: X=0.05690000 Y=0.66460000 Z=0.41310000 -9: X=0.91310000 Y=0.05690000 Z=0.16460000 -9: X=0.94310000 Y=0.08690000 Z=0.66460000 -9: X=0.66460000 Y=0.94310000 Z=0.08690000 -9: X=0.08690000 Y=0.05690000 Z=0.83540000 -9: X=0.94310000 Y=0.33540000 Z=0.41310000 -9: X=0.33540000 Y=0.94310000 Z=0.91310000 -9: X=0.94310000 Y=0.66460000 Z=0.58690000 -9: X=0.66460000 Y=0.05690000 Z=0.91310000 -9: X=0.05690000 Y=0.33540000 Z=0.58690000 -9: X=0.66460000 Y=0.08690000 Z=0.44310000 -9: X=0.08690000 Y=0.33540000 Z=0.05690000 -9: X=0.33540000 Y=0.91310000 Z=0.44310000 -9: X=0.91310000 Y=0.66460000 Z=0.05690000 -9: X=0.66460000 Y=0.91310000 Z=0.55690000 -9: X=0.91310000 Y=0.33540000 Z=0.94310000 -9: X=0.33540000 Y=0.08690000 Z=0.55690000 -9: X=0.08690000 Y=0.66460000 Z=0.94310000 C NPT= 781 R0=.000100000 RMT= 0.93 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.06920000 Y=0.06920000 Z=0.06920000 MULT= 8 ISPLIT= 4 -10: X=0.06920000 Y=0.93080000 Z=0.43080000 -10: X=0.06920000 Y=0.93080000 Z=0.93080000 -10: X=0.93080000 Y=0.93080000 Z=0.06920000 -10: X=0.93080000 Y=0.93080000 Z=0.56920000 -10: X=0.93080000 Y=0.06920000 Z=0.43080000 -10: X=0.93080000 Y=0.06920000 Z=0.93080000 -10: X=0.06920000 Y=0.06920000 Z=0.56920000 N NPT= 781 R0=.000100000 RMT= 0.97 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -11: X=0.06650000 Y=0.21430000 Z=0.16470000 MULT=24 ISPLIT= 8 -11: X=0.21430000 Y=0.93350000 Z=0.33530000 -11: X=0.06650000 Y=0.78570000 Z=0.83530000 -11: X=0.16470000 Y=0.06650000 Z=0.21430000 -11: X=0.93350000 Y=0.78570000 Z=0.16470000 -11: X=0.78570000 Y=0.93350000 Z=0.66470000 -11: X=0.06650000 Y=0.83530000 Z=0.28570000 -11: X=0.78570000 Y=0.06650000 Z=0.33530000 -11: X=0.93350000 Y=0.21430000 Z=0.83530000 -11: X=0.83530000 Y=0.93350000 Z=0.21430000 -11: X=0.21430000 Y=0.06650000 Z=0.66470000 -11: X=0.93350000 Y=0.16470000 Z=0.28570000 -11: X=0.16470000 Y=0.93350000 Z=0.78570000 -11: X=0.93350000 Y=0.83530000 Z=0.71430000 -11: X=0.83530000 Y=0.06650000 Z=0.78570000 -11: X=0.06650000 Y=0.16470000 Z=0.71430000 -11: X=0.83530000 Y=0.21430000 Z=0.43350000 -11: X=0.21430000 Y=0.16470000 Z=0.06650000 -11: X=0.16470000 Y=0.78570000 Z=0.43350000 -11: X=0.78570000 Y=0.83530000 Z=0.06650000 -11: X=0.83530000 Y=0.78570000 Z=0.56650000 -11: X=0.78570000 Y=0.16470000 Z=0.93350000 -11: X=0.16470000 Y=0.21430000 Z=0.56650000 -11: X=0.21430000 Y=0.83530000 Z=0.93350000 N NPT= 781 R0=.000100000 RMT= 0.97 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.30240000 Y=0.30240000 Z=0.30240000 MULT= 8 ISPLIT= 4 -12: X=0.30240000 Y=0.69760000 Z=0.19760000 -12: X=0.30240000 Y=0.69760000 Z=0.69760000 -12: X=0.69760000 Y=0.69760000 Z=0.30240000 -12: X=0.69760000 Y=0.69760000 Z=0.80240000 -12: X=0.69760000 Y=0.30240000 Z=0.19760000 -12: X=0.69760000 Y=0.30240000 Z=0.69760000 -12: X=0.30240000 Y=0.30240000 Z=0.80240000 N NPT= 781 R0=.000100000 RMT= 0.97 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -13: X=0.02770000 Y=0.06690000 Z=0.30380000 MULT=24 ISPLIT= 8 -13: X=0.06690000 Y=0.97230000 Z=0.19620000 -13: X=0.02770000 Y=0.93310000 Z=0.69620000 -13: X=0.30380000 Y=0.02770000 Z=0.06690000 -13: X=0.97230000 Y=0.93310000 Z=0.30380000 -13: X=0.93310000 Y=0.97230000 Z=0.80380000 -13: X=0.02770000 Y=0.69620000 Z=0.43310000 -13: X=0.93310000 Y=0.02770000 Z=0.19620000 -13: X=0.97230000 Y=0.06690000 Z=0.69620000 -13: X=0.69620000 Y=0.97230000 Z=0.06690000 -13: X=0.06690000 Y=0.02770000 Z=0.80380000 -13: X=0.97230000 Y=0.30380000 Z=0.43310000 -13: X=0.30380000 Y=0.97230000 Z=0.93310000 -13: X=0.97230000 Y=0.69620000 Z=0.56690000 -13: X=0.69620000 Y=0.02770000 Z=0.93310000 -13: X=0.02770000 Y=0.30380000 Z=0.56690000 -13: X=0.69620000 Y=0.06690000 Z=0.47230000 -13: X=0.06690000 Y=0.30380000 Z=0.02770000 -13: X=0.30380000 Y=0.93310000 Z=0.47230000 -13: X=0.93310000 Y=0.69620000 Z=0.02770000 -13: X=0.69620000 Y=0.93310000 Z=0.52770000 -13: X=0.93310000 Y=0.30380000 Z=0.97230000 -13: X=0.30380000 Y=0.06690000 Z=0.52770000 -13: X=0.06690000 Y=0.69620000 Z=0.97230000 N NPT= 781 R0=.000100000 RMT= 0.97 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000