F LATTICE,NONEQUIV.ATOMS 11 226 Fm-3c MODE OF CALC=RELA unit=bohr 48.087483 48.087483 48.087483 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 1: X=0.00000000 Y=0.00000000 Z=0.50000000 Mo NPT= 781 R0=.000010000 RMT= 2.40 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 2: X=0.75000000 Y=0.75000000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.40 Z: 42.00000 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=0.11080000 Z=0.17600000 MULT=24 ISPLIT= 8 -3: X=0.00000000 Y=0.88920000 Z=0.82400000 -3: X=0.88920000 Y=0.00000000 Z=0.67600000 -3: X=0.11080000 Y=0.00000000 Z=0.32400000 -3: X=0.17600000 Y=0.00000000 Z=0.11080000 -3: X=0.82400000 Y=0.00000000 Z=0.88920000 -3: X=0.00000000 Y=0.88920000 Z=0.17600000 -3: X=0.00000000 Y=0.11080000 Z=0.82400000 -3: X=0.00000000 Y=0.17600000 Z=0.61080000 -3: X=0.00000000 Y=0.82400000 Z=0.38920000 -3: X=0.11080000 Y=0.00000000 Z=0.67600000 -3: X=0.88920000 Y=0.00000000 Z=0.32400000 -3: X=0.82400000 Y=0.00000000 Z=0.11080000 -3: X=0.17600000 Y=0.00000000 Z=0.88920000 -3: X=0.00000000 Y=0.82400000 Z=0.61080000 -3: X=0.00000000 Y=0.17600000 Z=0.38920000 -3: X=0.17600000 Y=0.88920000 Z=0.50000000 -3: X=0.82400000 Y=0.11080000 Z=0.50000000 -3: X=0.11080000 Y=0.17600000 Z=0.00000000 -3: X=0.88920000 Y=0.82400000 Z=0.00000000 -3: X=0.17600000 Y=0.11080000 Z=0.50000000 -3: X=0.82400000 Y=0.88920000 Z=0.50000000 -3: X=0.88920000 Y=0.17600000 Z=0.00000000 -3: X=0.11080000 Y=0.82400000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.40 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.08760000 Y=0.16310000 Z=0.20700000 MULT=48 ISPLIT= 8 -4: X=0.91240000 Y=0.83690000 Z=0.79300000 -4: X=0.83690000 Y=0.08760000 Z=0.70700000 -4: X=0.16310000 Y=0.91240000 Z=0.29300000 -4: X=0.08760000 Y=0.83690000 Z=0.79300000 -4: X=0.91240000 Y=0.16310000 Z=0.20700000 -4: X=0.20700000 Y=0.08760000 Z=0.16310000 -4: X=0.79300000 Y=0.91240000 Z=0.83690000 -4: X=0.91240000 Y=0.83690000 Z=0.20700000 -4: X=0.08760000 Y=0.16310000 Z=0.79300000 -4: X=0.16310000 Y=0.08760000 Z=0.29300000 -4: X=0.83690000 Y=0.91240000 Z=0.70700000 -4: X=0.91240000 Y=0.20700000 Z=0.66310000 -4: X=0.08760000 Y=0.79300000 Z=0.33690000 -4: X=0.16310000 Y=0.91240000 Z=0.70700000 -4: X=0.83690000 Y=0.08760000 Z=0.29300000 -4: X=0.91240000 Y=0.16310000 Z=0.79300000 -4: X=0.08760000 Y=0.83690000 Z=0.20700000 -4: X=0.79300000 Y=0.91240000 Z=0.16310000 -4: X=0.20700000 Y=0.08760000 Z=0.83690000 -4: X=0.83690000 Y=0.91240000 Z=0.29300000 -4: X=0.16310000 Y=0.08760000 Z=0.70700000 -4: X=0.08760000 Y=0.79300000 Z=0.66310000 -4: X=0.91240000 Y=0.20700000 Z=0.33690000 -4: X=0.20700000 Y=0.91240000 Z=0.83690000 -4: X=0.79300000 Y=0.08760000 Z=0.16310000 -4: X=0.08760000 Y=0.20700000 Z=0.33690000 -4: X=0.91240000 Y=0.79300000 Z=0.66310000 -4: X=0.79300000 Y=0.08760000 Z=0.83690000 -4: X=0.20700000 Y=0.91240000 Z=0.16310000 -4: X=0.91240000 Y=0.79300000 Z=0.33690000 -4: X=0.08760000 Y=0.20700000 Z=0.66310000 -4: X=0.20700000 Y=0.83690000 Z=0.58760000 -4: X=0.79300000 Y=0.16310000 Z=0.41240000 -4: X=0.16310000 Y=0.20700000 Z=0.08760000 -4: X=0.83690000 Y=0.79300000 Z=0.91240000 -4: X=0.79300000 Y=0.16310000 Z=0.58760000 -4: X=0.20700000 Y=0.83690000 Z=0.41240000 -4: X=0.83690000 Y=0.79300000 Z=0.08760000 -4: X=0.16310000 Y=0.20700000 Z=0.91240000 -4: X=0.20700000 Y=0.16310000 Z=0.41240000 -4: X=0.79300000 Y=0.83690000 Z=0.58760000 -4: X=0.83690000 Y=0.20700000 Z=0.91240000 -4: X=0.16310000 Y=0.79300000 Z=0.08760000 -4: X=0.79300000 Y=0.83690000 Z=0.41240000 -4: X=0.20700000 Y=0.16310000 Z=0.58760000 -4: X=0.16310000 Y=0.79300000 Z=0.91240000 -4: X=0.83690000 Y=0.20700000 Z=0.08760000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.17760000 Y=0.00000000 Z=0.00000000 MULT=12 ISPLIT= 8 -5: X=0.82240000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.17760000 Z=0.50000000 -5: X=0.00000000 Y=0.82240000 Z=0.50000000 -5: X=0.00000000 Y=0.17760000 Z=0.00000000 -5: X=0.00000000 Y=0.82240000 Z=0.00000000 -5: X=0.82240000 Y=0.00000000 Z=0.50000000 -5: X=0.17760000 Y=0.00000000 Z=0.50000000 -5: X=0.00000000 Y=0.00000000 Z=0.67760000 -5: X=0.00000000 Y=0.00000000 Z=0.32240000 -5: X=0.00000000 Y=0.00000000 Z=0.17760000 -5: X=0.00000000 Y=0.00000000 Z=0.82240000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.05500000 Z=0.08730000 MULT=24 ISPLIT= 8 -6: X=0.00000000 Y=0.94500000 Z=0.91270000 -6: X=0.94500000 Y=0.00000000 Z=0.58730000 -6: X=0.05500000 Y=0.00000000 Z=0.41270000 -6: X=0.08730000 Y=0.00000000 Z=0.05500000 -6: X=0.91270000 Y=0.00000000 Z=0.94500000 -6: X=0.00000000 Y=0.94500000 Z=0.08730000 -6: X=0.00000000 Y=0.05500000 Z=0.91270000 -6: X=0.00000000 Y=0.08730000 Z=0.55500000 -6: X=0.00000000 Y=0.91270000 Z=0.44500000 -6: X=0.05500000 Y=0.00000000 Z=0.58730000 -6: X=0.94500000 Y=0.00000000 Z=0.41270000 -6: X=0.91270000 Y=0.00000000 Z=0.05500000 -6: X=0.08730000 Y=0.00000000 Z=0.94500000 -6: X=0.00000000 Y=0.91270000 Z=0.55500000 -6: X=0.00000000 Y=0.08730000 Z=0.44500000 -6: X=0.08730000 Y=0.94500000 Z=0.50000000 -6: X=0.91270000 Y=0.05500000 Z=0.50000000 -6: X=0.05500000 Y=0.08730000 Z=0.00000000 -6: X=0.94500000 Y=0.91270000 Z=0.00000000 -6: X=0.08730000 Y=0.05500000 Z=0.50000000 -6: X=0.91270000 Y=0.94500000 Z=0.50000000 -6: X=0.94500000 Y=0.08730000 Z=0.00000000 -6: X=0.05500000 Y=0.91270000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.36 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 -7: X=0.05730000 Y=0.14620000 Z=0.09600000 MULT=48 ISPLIT= 8 -7: X=0.94270000 Y=0.85380000 Z=0.90400000 -7: X=0.85380000 Y=0.05730000 Z=0.59600000 -7: X=0.14620000 Y=0.94270000 Z=0.40400000 -7: X=0.05730000 Y=0.85380000 Z=0.90400000 -7: X=0.94270000 Y=0.14620000 Z=0.09600000 -7: X=0.09600000 Y=0.05730000 Z=0.14620000 -7: X=0.90400000 Y=0.94270000 Z=0.85380000 -7: X=0.94270000 Y=0.85380000 Z=0.09600000 -7: X=0.05730000 Y=0.14620000 Z=0.90400000 -7: X=0.14620000 Y=0.05730000 Z=0.40400000 -7: X=0.85380000 Y=0.94270000 Z=0.59600000 -7: X=0.94270000 Y=0.09600000 Z=0.64620000 -7: X=0.05730000 Y=0.90400000 Z=0.35380000 -7: X=0.14620000 Y=0.94270000 Z=0.59600000 -7: X=0.85380000 Y=0.05730000 Z=0.40400000 -7: X=0.94270000 Y=0.14620000 Z=0.90400000 -7: X=0.05730000 Y=0.85380000 Z=0.09600000 -7: X=0.90400000 Y=0.94270000 Z=0.14620000 -7: X=0.09600000 Y=0.05730000 Z=0.85380000 -7: X=0.85380000 Y=0.94270000 Z=0.40400000 -7: X=0.14620000 Y=0.05730000 Z=0.59600000 -7: X=0.05730000 Y=0.90400000 Z=0.64620000 -7: X=0.94270000 Y=0.09600000 Z=0.35380000 -7: X=0.09600000 Y=0.94270000 Z=0.85380000 -7: X=0.90400000 Y=0.05730000 Z=0.14620000 -7: X=0.05730000 Y=0.09600000 Z=0.35380000 -7: X=0.94270000 Y=0.90400000 Z=0.64620000 -7: X=0.90400000 Y=0.05730000 Z=0.85380000 -7: X=0.09600000 Y=0.94270000 Z=0.14620000 -7: X=0.94270000 Y=0.90400000 Z=0.35380000 -7: X=0.05730000 Y=0.09600000 Z=0.64620000 -7: X=0.09600000 Y=0.85380000 Z=0.55730000 -7: X=0.90400000 Y=0.14620000 Z=0.44270000 -7: X=0.14620000 Y=0.09600000 Z=0.05730000 -7: X=0.85380000 Y=0.90400000 Z=0.94270000 -7: X=0.90400000 Y=0.14620000 Z=0.55730000 -7: X=0.09600000 Y=0.85380000 Z=0.44270000 -7: X=0.85380000 Y=0.90400000 Z=0.05730000 -7: X=0.14620000 Y=0.09600000 Z=0.94270000 -7: X=0.09600000 Y=0.14620000 Z=0.44270000 -7: X=0.90400000 Y=0.85380000 Z=0.55730000 -7: X=0.85380000 Y=0.09600000 Z=0.94270000 -7: X=0.14620000 Y=0.90400000 Z=0.05730000 -7: X=0.90400000 Y=0.85380000 Z=0.44270000 -7: X=0.09600000 Y=0.14620000 Z=0.55730000 -7: X=0.14620000 Y=0.90400000 Z=0.94270000 -7: X=0.85380000 Y=0.09600000 Z=0.05730000 Zn NPT= 781 R0=.000050000 RMT= 2.36 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 -8: X=0.00000000 Y=0.21820000 Z=0.14840000 MULT=24 ISPLIT= 8 -8: X=0.00000000 Y=0.78180000 Z=0.85160000 -8: X=0.78180000 Y=0.00000000 Z=0.64840000 -8: X=0.21820000 Y=0.00000000 Z=0.35160000 -8: X=0.14840000 Y=0.00000000 Z=0.21820000 -8: X=0.85160000 Y=0.00000000 Z=0.78180000 -8: X=0.00000000 Y=0.78180000 Z=0.14840000 -8: X=0.00000000 Y=0.21820000 Z=0.85160000 -8: X=0.00000000 Y=0.14840000 Z=0.71820000 -8: X=0.00000000 Y=0.85160000 Z=0.28180000 -8: X=0.21820000 Y=0.00000000 Z=0.64840000 -8: X=0.78180000 Y=0.00000000 Z=0.35160000 -8: X=0.85160000 Y=0.00000000 Z=0.21820000 -8: X=0.14840000 Y=0.00000000 Z=0.78180000 -8: X=0.00000000 Y=0.85160000 Z=0.71820000 -8: X=0.00000000 Y=0.14840000 Z=0.28180000 -8: X=0.14840000 Y=0.78180000 Z=0.50000000 -8: X=0.85160000 Y=0.21820000 Z=0.50000000 -8: X=0.21820000 Y=0.14840000 Z=0.00000000 -8: X=0.78180000 Y=0.85160000 Z=0.00000000 -8: X=0.14840000 Y=0.21820000 Z=0.50000000 -8: X=0.85160000 Y=0.78180000 Z=0.50000000 -8: X=0.78180000 Y=0.14840000 Z=0.00000000 -8: X=0.21820000 Y=0.85160000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.36 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 -9: X=0.25000000 Y=0.05610000 Z=0.05610000 MULT=24 ISPLIT= 8 -9: X=0.75000000 Y=0.94390000 Z=0.94390000 -9: X=0.94390000 Y=0.25000000 Z=0.55610000 -9: X=0.05610000 Y=0.75000000 Z=0.44390000 -9: X=0.25000000 Y=0.94390000 Z=0.94390000 -9: X=0.75000000 Y=0.05610000 Z=0.05610000 -9: X=0.05610000 Y=0.25000000 Z=0.05610000 -9: X=0.94390000 Y=0.75000000 Z=0.94390000 -9: X=0.75000000 Y=0.94390000 Z=0.05610000 -9: X=0.25000000 Y=0.05610000 Z=0.94390000 -9: X=0.05610000 Y=0.25000000 Z=0.44390000 -9: X=0.94390000 Y=0.75000000 Z=0.55610000 -9: X=0.75000000 Y=0.05610000 Z=0.94390000 -9: X=0.25000000 Y=0.94390000 Z=0.05610000 -9: X=0.94390000 Y=0.75000000 Z=0.44390000 -9: X=0.05610000 Y=0.25000000 Z=0.55610000 -9: X=0.05610000 Y=0.94390000 Z=0.75000000 -9: X=0.94390000 Y=0.05610000 Z=0.25000000 -9: X=0.05610000 Y=0.05610000 Z=0.25000000 -9: X=0.94390000 Y=0.94390000 Z=0.75000000 -9: X=0.94390000 Y=0.05610000 Z=0.75000000 -9: X=0.05610000 Y=0.94390000 Z=0.25000000 -9: X=0.94390000 Y=0.94390000 Z=0.25000000 -9: X=0.05610000 Y=0.05610000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -10: X=0.18990000 Y=0.18990000 Z=0.18990000 MULT=16 ISPLIT= 4 -10: X=0.81010000 Y=0.81010000 Z=0.81010000 -10: X=0.81010000 Y=0.18990000 Z=0.68990000 -10: X=0.18990000 Y=0.81010000 Z=0.31010000 -10: X=0.18990000 Y=0.81010000 Z=0.81010000 -10: X=0.81010000 Y=0.18990000 Z=0.18990000 -10: X=0.81010000 Y=0.81010000 Z=0.18990000 -10: X=0.18990000 Y=0.18990000 Z=0.81010000 -10: X=0.18990000 Y=0.18990000 Z=0.31010000 -10: X=0.81010000 Y=0.81010000 Z=0.68990000 -10: X=0.18990000 Y=0.81010000 Z=0.68990000 -10: X=0.81010000 Y=0.18990000 Z=0.31010000 -10: X=0.81010000 Y=0.18990000 Z=0.81010000 -10: X=0.18990000 Y=0.81010000 Z=0.18990000 -10: X=0.81010000 Y=0.81010000 Z=0.31010000 -10: X=0.18990000 Y=0.18990000 Z=0.68990000 Zn NPT= 781 R0=.000050000 RMT= 2.36 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 -11: X=0.13980000 Y=0.25000000 Z=0.25000000 MULT=12 ISPLIT=-2 -11: X=0.86020000 Y=0.75000000 Z=0.75000000 -11: X=0.75000000 Y=0.13980000 Z=0.75000000 -11: X=0.25000000 Y=0.86020000 Z=0.25000000 -11: X=0.86020000 Y=0.75000000 Z=0.25000000 -11: X=0.13980000 Y=0.25000000 Z=0.75000000 -11: X=0.25000000 Y=0.86020000 Z=0.75000000 -11: X=0.75000000 Y=0.13980000 Z=0.25000000 -11: X=0.25000000 Y=0.75000000 Z=0.63980000 -11: X=0.75000000 Y=0.25000000 Z=0.36020000 -11: X=0.25000000 Y=0.25000000 Z=0.36020000 -11: X=0.75000000 Y=0.75000000 Z=0.63980000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000