P LATTICE,NONEQUIV.ATOMS 13 29 Pca21 MODE OF CALC=RELA unit=bohr 33.675676 13.233563 22.838096 90.000000 90.000000 90.000000 ATOM -1: X=0.77380000 Y=0.18530000 Z=0.19760000 MULT= 4 ISPLIT= 8 -1: X=0.22620000 Y=0.81470000 Z=0.69760000 -1: X=0.72620000 Y=0.18530000 Z=0.69760000 -1: X=0.27380000 Y=0.81470000 Z=0.19760000 Ge NPT= 781 R0=.000050000 RMT= 2.10 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 -2: X=0.33030000 Y=0.31350000 Z=0.20590000 MULT= 4 ISPLIT= 8 -2: X=0.66970000 Y=0.68650000 Z=0.70590000 -2: X=0.16970000 Y=0.31350000 Z=0.70590000 -2: X=0.83030000 Y=0.68650000 Z=0.20590000 Ge NPT= 781 R0=.000050000 RMT= 2.10 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 -3: X=0.45980000 Y=0.67720000 Z=0.13020000 MULT= 4 ISPLIT= 8 -3: X=0.54020000 Y=0.32280000 Z=0.63020000 -3: X=0.04020000 Y=0.67720000 Z=0.63020000 -3: X=0.95980000 Y=0.32280000 Z=0.13020000 Ge NPT= 781 R0=.000050000 RMT= 2.10 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=0.14770000 Y=0.17980000 Z=0.14440000 MULT= 4 ISPLIT= 8 -4: X=0.85230000 Y=0.82020000 Z=0.64440000 -4: X=0.35230000 Y=0.17980000 Z=0.64440000 -4: X=0.64770000 Y=0.82020000 Z=0.14440000 Ge NPT= 781 R0=.000050000 RMT= 2.10 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=0.25500000 Y=0.29890000 Z=0.05290000 MULT= 4 ISPLIT= 8 -5: X=0.74500000 Y=0.70110000 Z=0.55290000 -5: X=0.24500000 Y=0.29890000 Z=0.55290000 -5: X=0.75500000 Y=0.70110000 Z=0.05290000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.28650000 Y=0.56120000 Z=0.33330000 MULT= 4 ISPLIT= 8 -6: X=0.71350000 Y=0.43880000 Z=0.83330000 -6: X=0.21350000 Y=0.56120000 Z=0.83330000 -6: X=0.78650000 Y=0.43880000 Z=0.33330000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50730000 Y=0.17100000 Z=0.79850000 MULT= 4 ISPLIT= 8 -7: X=0.49270000 Y=0.82900000 Z=0.29850000 -7: X=0.99270000 Y=0.17100000 Z=0.29850000 -7: X=0.00730000 Y=0.82900000 Z=0.79850000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.32030000 Y=0.04150000 Z=0.32780000 MULT= 4 ISPLIT= 8 -8: X=0.67970000 Y=0.95850000 Z=0.82780000 -8: X=0.17970000 Y=0.04150000 Z=0.82780000 -8: X=0.82030000 Y=0.95850000 Z=0.32780000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.64760000 Y=0.15980000 Z=0.15050000 MULT= 4 ISPLIT= 8 -9: X=0.35240000 Y=0.84020000 Z=0.65050000 -9: X=0.85240000 Y=0.15980000 Z=0.65050000 -9: X=0.14760000 Y=0.84020000 Z=0.15050000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.64930000 Y=0.20160000 Z=0.54000000 MULT= 4 ISPLIT= 8 -10: X=0.35070000 Y=0.79840000 Z=0.04000000 -10: X=0.85070000 Y=0.20160000 Z=0.04000000 -10: X=0.14930000 Y=0.79840000 Z=0.54000000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.05330000 Y=0.25870000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.94670000 Y=0.74130000 Z=0.50000000 -11: X=0.44670000 Y=0.25870000 Z=0.50000000 -11: X=0.55330000 Y=0.74130000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.45510000 Y=0.33540000 Z=0.15820000 MULT= 4 ISPLIT= 8 -12: X=0.54490000 Y=0.66460000 Z=0.65820000 -12: X=0.04490000 Y=0.33540000 Z=0.65820000 -12: X=0.95510000 Y=0.66460000 Z=0.15820000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.10930000 Y=0.32490000 Z=0.29930000 MULT= 4 ISPLIT= 8 -13: X=0.89070000 Y=0.67510000 Z=0.79930000 -13: X=0.39070000 Y=0.32490000 Z=0.79930000 -13: X=0.60930000 Y=0.67510000 Z=0.29930000 Se NPT= 781 R0=.000050000 RMT= 2.10 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000