R LATTICE,NONEQUIV.ATOMS 10 161 R3c MODE OF CALC=RELA unit=bohr 20.055474 20.055474 33.174139 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27080000 Y=0.27080000 Z=0.27080000 MULT= 2 ISPLIT= 4 -2: X=0.77080000 Y=0.77080000 Z=0.77080000 Li NPT= 781 R0=.000100000 RMT= 1.68 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 -3: X=0.22750000 Y=0.39959000 Z=0.05460000 MULT= 6 ISPLIT= 8 -3: X=0.39959000 Y=0.05460000 Z=0.22750000 -3: X=0.72750000 Y=0.55460000 Z=0.89959000 -3: X=0.05460000 Y=0.22750000 Z=0.39959000 -3: X=0.55460000 Y=0.89959000 Z=0.72750000 -3: X=0.89959000 Y=0.72750000 Z=0.55460000 O NPT= 781 R0=.000100000 RMT= 1.36 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=0.68940000 Y=0.95859000 Z=0.19540000 MULT= 6 ISPLIT= 8 -4: X=0.95859000 Y=0.19540000 Z=0.68940000 -4: X=0.18940000 Y=0.69540000 Z=0.45859000 -4: X=0.19540000 Y=0.68940000 Z=0.95859000 -4: X=0.69540000 Y=0.45859000 Z=0.18940000 -4: X=0.45859000 Y=0.18940000 Z=0.69540000 O NPT= 781 R0=.000100000 RMT= 1.36 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=0.20070000 Y=0.22951000 Z=0.87660000 MULT= 6 ISPLIT= 8 -5: X=0.22951000 Y=0.87660000 Z=0.20070000 -5: X=0.70070000 Y=0.37660000 Z=0.72951000 -5: X=0.87660000 Y=0.20070000 Z=0.22951000 -5: X=0.37660000 Y=0.72951000 Z=0.70070000 -5: X=0.72951000 Y=0.70070000 Z=0.37660000 O NPT= 781 R0=.000100000 RMT= 1.36 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=0.26790000 Y=0.99471000 Z=0.75800000 MULT= 6 ISPLIT= 8 -6: X=0.99471000 Y=0.75800000 Z=0.26790000 -6: X=0.76790000 Y=0.25800000 Z=0.49471000 -6: X=0.75800000 Y=0.26790000 Z=0.99471000 -6: X=0.25800000 Y=0.49471000 Z=0.76790000 -6: X=0.49471000 Y=0.76790000 Z=0.25800000 O NPT= 781 R0=.000100000 RMT= 1.36 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=0.57230000 Y=0.22690000 Z=0.24840000 MULT= 6 ISPLIT= 8 -7: X=0.22690000 Y=0.24840000 Z=0.57230000 -7: X=0.07230000 Y=0.74840000 Z=0.72690000 -7: X=0.24840000 Y=0.57230000 Z=0.22690000 -7: X=0.74840000 Y=0.72690000 Z=0.07230000 -7: X=0.72690000 Y=0.07230000 Z=0.74840000 O NPT= 781 R0=.000100000 RMT= 1.36 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=0.55850000 Y=0.07909000 Z=0.22410000 MULT= 6 ISPLIT= 8 -8: X=0.07909000 Y=0.22410000 Z=0.55850000 -8: X=0.05850000 Y=0.72410000 Z=0.57909000 -8: X=0.22410000 Y=0.55850000 Z=0.07909000 -8: X=0.72410000 Y=0.57909000 Z=0.05850000 -8: X=0.57909000 Y=0.05850000 Z=0.72410000 B NPT= 781 R0=.000100000 RMT= 1.17 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 -9: X=0.22720000 Y=0.37419000 Z=0.89760000 MULT= 6 ISPLIT= 8 -9: X=0.37419000 Y=0.89760000 Z=0.22720000 -9: X=0.72720000 Y=0.39760000 Z=0.87419000 -9: X=0.89760000 Y=0.22720000 Z=0.37419000 -9: X=0.39760000 Y=0.87419000 Z=0.72720000 -9: X=0.87419000 Y=0.72720000 Z=0.39760000 B NPT= 781 R0=.000100000 RMT= 1.17 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 -10: X=0.28870000 Y=0.16751000 Z=0.72310000 MULT= 6 ISPLIT= 8 -10: X=0.16751000 Y=0.72310000 Z=0.28870000 -10: X=0.78870000 Y=0.22310000 Z=0.66751000 -10: X=0.72310000 Y=0.28870000 Z=0.16751000 -10: X=0.22310000 Y=0.66751000 Z=0.78870000 -10: X=0.66751000 Y=0.78870000 Z=0.22310000 B NPT= 781 R0=.000100000 RMT= 1.17 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000