P LATTICE,NONEQUIV.ATOMS 16 33 Pna21 MODE OF CALC=RELA unit=bohr 25.288315 12.676283 20.306997 90.000000 90.000000 90.000000 ATOM -1: X=0.11290000 Y=0.28090000 Z=0.33630000 MULT= 4 ISPLIT= 8 -1: X=0.88710000 Y=0.71910000 Z=0.83630000 -1: X=0.38710000 Y=0.78090000 Z=0.83630000 -1: X=0.61290000 Y=0.21910000 Z=0.33630000 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=0.38950000 Y=0.20000000 Z=0.07710000 MULT= 4 ISPLIT= 8 -2: X=0.61050000 Y=0.80000000 Z=0.57710000 -2: X=0.11050000 Y=0.70000000 Z=0.57710000 -2: X=0.88950000 Y=0.30000000 Z=0.07710000 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=0.24609000 Y=0.25499000 Z=0.74604000 MULT= 4 ISPLIT= 8 -3: X=0.75391000 Y=0.74501000 Z=0.24604000 -3: X=0.25391000 Y=0.75499000 Z=0.24604000 -3: X=0.74609000 Y=0.24501000 Z=0.74604000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11885000 Y=0.00550000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.88115000 Y=0.99450000 Z=0.50000000 -4: X=0.38115000 Y=0.50550000 Z=0.50000000 -4: X=0.61885000 Y=0.49450000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00136000 Y=0.81821000 Z=0.25040000 MULT= 4 ISPLIT= 8 -5: X=0.99864000 Y=0.18179000 Z=0.75040000 -5: X=0.49864000 Y=0.31821000 Z=0.75040000 -5: X=0.50136000 Y=0.68179000 Z=0.25040000 Ge NPT= 781 R0=.000050000 RMT= 1.68 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.18041000 Y=0.50850000 Z=0.00020000 MULT= 4 ISPLIT= 8 -6: X=0.81959000 Y=0.49150000 Z=0.50020000 -6: X=0.31959000 Y=0.00850000 Z=0.50020000 -6: X=0.68041000 Y=0.99150000 Z=0.00020000 Ge NPT= 781 R0=.000050000 RMT= 1.68 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.51480000 Y=0.50860000 Z=0.12510000 MULT= 4 ISPLIT= 8 -7: X=0.48520000 Y=0.49140000 Z=0.62510000 -7: X=0.98520000 Y=0.00860000 Z=0.62510000 -7: X=0.01480000 Y=0.99140000 Z=0.12510000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.49280000 Y=0.54040000 Z=0.38110000 MULT= 4 ISPLIT= 8 -8: X=0.50720000 Y=0.45960000 Z=0.88110000 -8: X=0.00720000 Y=0.04040000 Z=0.88110000 -8: X=0.99280000 Y=0.95960000 Z=0.38110000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.11200000 Y=0.67330000 Z=0.26010000 MULT= 4 ISPLIT= 8 -9: X=0.88800000 Y=0.32670000 Z=0.76010000 -9: X=0.38800000 Y=0.17330000 Z=0.76010000 -9: X=0.61200000 Y=0.82670000 Z=0.26010000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.10160000 Y=0.33140000 Z=0.72410000 MULT= 4 ISPLIT= 8 -10: X=0.89840000 Y=0.66860000 Z=0.22410000 -10: X=0.39840000 Y=0.83140000 Z=0.22410000 -10: X=0.60160000 Y=0.16860000 Z=0.72410000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.10810000 Y=0.29720000 Z=0.03850000 MULT= 4 ISPLIT= 8 -11: X=0.89190000 Y=0.70280000 Z=0.53850000 -11: X=0.39190000 Y=0.79720000 Z=0.53850000 -11: X=0.60810000 Y=0.20280000 Z=0.03850000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.39300000 Y=0.21350000 Z=0.46550000 MULT= 4 ISPLIT= 8 -12: X=0.60700000 Y=0.78650000 Z=0.96550000 -12: X=0.10700000 Y=0.71350000 Z=0.96550000 -12: X=0.89300000 Y=0.28650000 Z=0.46550000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.26560000 Y=0.55480000 Z=0.11620000 MULT= 4 ISPLIT= 8 -13: X=0.73440000 Y=0.44520000 Z=0.61620000 -13: X=0.23440000 Y=0.05480000 Z=0.61620000 -13: X=0.76560000 Y=0.94520000 Z=0.11620000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.73570000 Y=0.54220000 Z=0.37600000 MULT= 4 ISPLIT= 8 -14: X=0.26430000 Y=0.45780000 Z=0.87600000 -14: X=0.76430000 Y=0.04220000 Z=0.87600000 -14: X=0.23570000 Y=0.95780000 Z=0.37600000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.27280000 Y=0.46540000 Z=0.62160000 MULT= 4 ISPLIT= 8 -15: X=0.72720000 Y=0.53460000 Z=0.12160000 -15: X=0.22720000 Y=0.96540000 Z=0.12160000 -15: X=0.77280000 Y=0.03460000 Z=0.62160000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.28180000 Y=0.54500000 Z=0.36960000 MULT= 4 ISPLIT= 8 -16: X=0.71820000 Y=0.45500000 Z=0.86960000 -16: X=0.21820000 Y=0.04500000 Z=0.86960000 -16: X=0.78180000 Y=0.95500000 Z=0.36960000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000