P LATTICE,NONEQUIV.ATOMS 26 19 P212121 MODE OF CALC=RELA unit=bohr 16.300211 21.273781 24.288839 90.000000 90.000000 90.000000 ATOM -1: X=0.29945000 Y=0.12459000 Z=0.79148000 MULT= 4 ISPLIT= 8 -1: X=0.20055000 Y=0.87541000 Z=0.29148000 -1: X=0.79945000 Y=0.37541000 Z=0.20852000 -1: X=0.70055000 Y=0.62459000 Z=0.70852000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63857000 Y=0.03825000 Z=0.09969000 MULT= 4 ISPLIT= 8 -2: X=0.86143000 Y=0.96175000 Z=0.59969000 -2: X=0.13857000 Y=0.46175000 Z=0.90031000 -2: X=0.36143000 Y=0.53825000 Z=0.40031000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00330000 Y=0.21610000 Z=0.53110000 MULT= 4 ISPLIT= 8 -3: X=0.49670000 Y=0.78390000 Z=0.03110000 -3: X=0.50330000 Y=0.28390000 Z=0.46890000 -3: X=0.99670000 Y=0.71610000 Z=0.96890000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25320000 Y=0.21280000 Z=0.44870000 MULT= 4 ISPLIT= 8 -4: X=0.24680000 Y=0.78720000 Z=0.94870000 -4: X=0.75320000 Y=0.28720000 Z=0.55130000 -4: X=0.74680000 Y=0.71280000 Z=0.05130000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06440000 Y=0.07670000 Z=0.39420000 MULT= 4 ISPLIT= 8 -5: X=0.43560000 Y=0.92330000 Z=0.89420000 -5: X=0.56440000 Y=0.42330000 Z=0.60580000 -5: X=0.93560000 Y=0.57670000 Z=0.10580000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17480000 Y=0.05780000 Z=0.56660000 MULT= 4 ISPLIT= 8 -6: X=0.32520000 Y=0.94220000 Z=0.06660000 -6: X=0.67480000 Y=0.44220000 Z=0.43340000 -6: X=0.82520000 Y=0.55780000 Z=0.93340000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.14960000 Y=0.06810000 Z=0.15010000 MULT= 4 ISPLIT= 8 -7: X=0.35040000 Y=0.93190000 Z=0.65010000 -7: X=0.64960000 Y=0.43190000 Z=0.84990000 -7: X=0.85040000 Y=0.56810000 Z=0.34990000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06240000 Y=0.65830000 Z=0.43860000 MULT= 4 ISPLIT= 8 -8: X=0.43760000 Y=0.34170000 Z=0.93860000 -8: X=0.56240000 Y=0.84170000 Z=0.56140000 -8: X=0.93760000 Y=0.15830000 Z=0.06140000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.62550000 Y=0.46190000 Z=0.03230000 MULT= 4 ISPLIT= 8 -9: X=0.87450000 Y=0.53810000 Z=0.53230000 -9: X=0.12550000 Y=0.03810000 Z=0.96770000 -9: X=0.37450000 Y=0.96190000 Z=0.46770000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.36200000 Y=0.46070000 Z=0.08330000 MULT= 4 ISPLIT= 8 -10: X=0.13800000 Y=0.53930000 Z=0.58330000 -10: X=0.86200000 Y=0.03930000 Z=0.91670000 -10: X=0.63800000 Y=0.96070000 Z=0.41670000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.52310000 Y=0.28570000 Z=0.10980000 MULT= 4 ISPLIT= 8 -11: X=0.97690000 Y=0.71430000 Z=0.60980000 -11: X=0.02310000 Y=0.21430000 Z=0.89020000 -11: X=0.47690000 Y=0.78570000 Z=0.39020000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.46600000 Y=0.16080000 Z=0.25430000 MULT= 4 ISPLIT= 8 -12: X=0.03400000 Y=0.83920000 Z=0.75430000 -12: X=0.96600000 Y=0.33920000 Z=0.74570000 -12: X=0.53400000 Y=0.66080000 Z=0.24570000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.29900000 Y=0.31970000 Z=0.21480000 MULT= 4 ISPLIT= 8 -13: X=0.20100000 Y=0.68030000 Z=0.71480000 -13: X=0.79900000 Y=0.18030000 Z=0.78520000 -13: X=0.70100000 Y=0.81970000 Z=0.28520000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.14620000 Y=0.49040000 Z=0.19700000 MULT= 4 ISPLIT= 8 -14: X=0.35380000 Y=0.50960000 Z=0.69700000 -14: X=0.64620000 Y=0.00960000 Z=0.80300000 -14: X=0.85380000 Y=0.99040000 Z=0.30300000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.04260000 Y=0.67080000 Z=0.25740000 MULT= 4 ISPLIT= 8 -15: X=0.45740000 Y=0.32920000 Z=0.75740000 -15: X=0.54260000 Y=0.82920000 Z=0.74260000 -15: X=0.95740000 Y=0.17080000 Z=0.24260000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.18670000 Y=0.67410000 Z=0.10030000 MULT= 4 ISPLIT= 8 -16: X=0.31330000 Y=0.32590000 Z=0.60030000 -16: X=0.68670000 Y=0.82590000 Z=0.89970000 -16: X=0.81330000 Y=0.17410000 Z=0.39970000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.12190000 Y=0.14000000 Z=0.48360000 MULT= 4 ISPLIT= 8 -17: X=0.37810000 Y=0.86000000 Z=0.98360000 -17: X=0.62190000 Y=0.36000000 Z=0.51640000 -17: X=0.87810000 Y=0.64000000 Z=0.01640000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.20120000 Y=0.01660000 Z=0.05710000 MULT= 4 ISPLIT= 8 -18: X=0.29880000 Y=0.98340000 Z=0.55710000 -18: X=0.70120000 Y=0.48340000 Z=0.94290000 -18: X=0.79880000 Y=0.51660000 Z=0.44290000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.01180000 Y=0.13230000 Z=0.15100000 MULT= 4 ISPLIT= 8 -19: X=0.48820000 Y=0.86770000 Z=0.65100000 -19: X=0.51180000 Y=0.36770000 Z=0.84900000 -19: X=0.98820000 Y=0.63230000 Z=0.34900000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.48660000 Y=0.38570000 Z=0.04100000 MULT= 4 ISPLIT= 8 -20: X=0.01340000 Y=0.61430000 Z=0.54100000 -20: X=0.98660000 Y=0.11430000 Z=0.95900000 -20: X=0.51340000 Y=0.88570000 Z=0.45900000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.43530000 Y=0.25090000 Z=0.19410000 MULT= 4 ISPLIT= 8 -21: X=0.06470000 Y=0.74910000 Z=0.69410000 -21: X=0.93530000 Y=0.24910000 Z=0.80590000 -21: X=0.56470000 Y=0.75090000 Z=0.30590000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.26690000 Y=0.42580000 Z=0.16260000 MULT= 4 ISPLIT= 8 -22: X=0.23310000 Y=0.57420000 Z=0.66260000 -22: X=0.76690000 Y=0.07420000 Z=0.83740000 -22: X=0.73310000 Y=0.92580000 Z=0.33740000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.07570000 Y=0.60160000 Z=0.16210000 MULT= 4 ISPLIT= 8 -23: X=0.42430000 Y=0.39840000 Z=0.66210000 -23: X=0.57570000 Y=0.89840000 Z=0.83790000 -23: X=0.92430000 Y=0.10160000 Z=0.33790000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.35680000 Y=0.27380000 Z=0.50880000 MULT= 4 ISPLIT= 8 -24: X=0.14320000 Y=0.72620000 Z=0.00880000 -24: X=0.85680000 Y=0.22620000 Z=0.49120000 -24: X=0.64320000 Y=0.77380000 Z=0.99120000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.57300000 Y=0.14460000 Z=0.38140000 MULT= 4 ISPLIT= 8 -25: X=0.92700000 Y=0.85540000 Z=0.88140000 -25: X=0.07300000 Y=0.35540000 Z=0.61860000 -25: X=0.42700000 Y=0.64460000 Z=0.11860000 Li NPT= 781 R0=.000100000 RMT= 1.59 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.24300000 Y=0.17130000 Z=0.30430000 MULT= 4 ISPLIT= 8 -26: X=0.25700000 Y=0.82870000 Z=0.80430000 -26: X=0.74300000 Y=0.32870000 Z=0.69570000 -26: X=0.75700000 Y=0.67130000 Z=0.19570000 Li NPT= 781 R0=.000100000 RMT= 1.59 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000