P LATTICE,NONEQUIV.ATOMS 15 29 Pca21 MODE OF CALC=RELA unit=bohr 29.920223 8.740550 17.582768 90.000000 90.000000 90.000000 ATOM -1: X=0.26460000 Y=0.55030000 Z=0.03250000 MULT= 4 ISPLIT= 8 -1: X=0.73540000 Y=0.44970000 Z=0.53250000 -1: X=0.23540000 Y=0.55030000 Z=0.53250000 -1: X=0.76460000 Y=0.44970000 Z=0.03250000 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 -2: X=0.47640000 Y=0.41860000 Z=0.22940000 MULT= 4 ISPLIT= 8 -2: X=0.52360000 Y=0.58140000 Z=0.72940000 -2: X=0.02360000 Y=0.41860000 Z=0.72940000 -2: X=0.97640000 Y=0.58140000 Z=0.22940000 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 -3: X=0.15592000 Y=0.51456000 Z=0.26475000 MULT= 4 ISPLIT= 8 -3: X=0.84408000 Y=0.48544000 Z=0.76475000 -3: X=0.34408000 Y=0.51456000 Z=0.76475000 -3: X=0.65592000 Y=0.48544000 Z=0.26475000 Ge NPT= 781 R0=.000050000 RMT= 1.70 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 -4: X=0.29585000 Y=0.00968000 Z=0.26602000 MULT= 4 ISPLIT= 8 -4: X=0.70415000 Y=0.99032000 Z=0.76602000 -4: X=0.20415000 Y=0.00968000 Z=0.76602000 -4: X=0.79585000 Y=0.99032000 Z=0.26602000 Ge NPT= 781 R0=.000050000 RMT= 1.70 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 -5: X=0.59834000 Y=0.00110000 Z=0.47471000 MULT= 4 ISPLIT= 8 -5: X=0.40166000 Y=0.99890000 Z=0.97471000 -5: X=0.90166000 Y=0.00110000 Z=0.97471000 -5: X=0.09834000 Y=0.99890000 Z=0.47471000 Ge NPT= 781 R0=.000050000 RMT= 1.70 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=0.09436000 Y=0.02143000 Z=0.05507000 MULT= 4 ISPLIT= 8 -6: X=0.90564000 Y=0.97857000 Z=0.55507000 -6: X=0.40564000 Y=0.02143000 Z=0.55507000 -6: X=0.59436000 Y=0.97857000 Z=0.05507000 Ge NPT= 781 R0=.000050000 RMT= 1.70 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=0.16149000 Y=0.28960000 Z=0.42810000 MULT= 4 ISPLIT= 8 -7: X=0.83851000 Y=0.71040000 Z=0.92810000 -7: X=0.33851000 Y=0.28960000 Z=0.92810000 -7: X=0.66149000 Y=0.71040000 Z=0.42810000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.56946000 Y=0.25770000 Z=0.34660000 MULT= 4 ISPLIT= 8 -8: X=0.43054000 Y=0.74230000 Z=0.84660000 -8: X=0.93054000 Y=0.25770000 Z=0.84660000 -8: X=0.06946000 Y=0.74230000 Z=0.34660000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.07130000 Y=0.29800000 Z=0.17640000 MULT= 4 ISPLIT= 8 -9: X=0.92870000 Y=0.70200000 Z=0.67640000 -9: X=0.42870000 Y=0.29800000 Z=0.67640000 -9: X=0.57130000 Y=0.70200000 Z=0.17640000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.66485000 Y=0.24600000 Z=0.10330000 MULT= 4 ISPLIT= 8 -10: X=0.33515000 Y=0.75400000 Z=0.60330000 -10: X=0.83515000 Y=0.24600000 Z=0.60330000 -10: X=0.16485000 Y=0.75400000 Z=0.10330000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.24166000 Y=0.28940000 Z=0.18280000 MULT= 4 ISPLIT= 8 -11: X=0.75834000 Y=0.71060000 Z=0.68280000 -11: X=0.25834000 Y=0.28940000 Z=0.68280000 -11: X=0.74166000 Y=0.71060000 Z=0.18280000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.73671000 Y=0.24800000 Z=0.35560000 MULT= 4 ISPLIT= 8 -12: X=0.26329000 Y=0.75200000 Z=0.85560000 -12: X=0.76329000 Y=0.24800000 Z=0.85560000 -12: X=0.23671000 Y=0.75200000 Z=0.35560000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.85565000 Y=0.16780000 Z=0.12880000 MULT= 4 ISPLIT= 8 -13: X=0.14435000 Y=0.83220000 Z=0.62880000 -13: X=0.64435000 Y=0.16780000 Z=0.62880000 -13: X=0.35565000 Y=0.83220000 Z=0.12880000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.37343000 Y=0.15550000 Z=0.38360000 MULT= 4 ISPLIT= 8 -14: X=0.62657000 Y=0.84450000 Z=0.88360000 -14: X=0.12657000 Y=0.15550000 Z=0.88360000 -14: X=0.87343000 Y=0.84450000 Z=0.38360000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.49598000 Y=0.15770000 Z=0.03890000 MULT= 4 ISPLIT= 8 -15: X=0.50402000 Y=0.84230000 Z=0.53890000 -15: X=0.00402000 Y=0.15770000 Z=0.53890000 -15: X=0.99598000 Y=0.84230000 Z=0.03890000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000