P LATTICE,NONEQUIV.ATOMS 6 113 P-421m MODE OF CALC=RELA unit=bohr 15.771654 15.771654 10.492137 90.000000 90.000000 90.000000 ATOM -1: X=0.16508000 Y=0.66508000 Z=0.50720000 MULT= 4 ISPLIT= 8 -1: X=0.66508000 Y=0.83492000 Z=0.49280000 -1: X=0.83492000 Y=0.33492000 Z=0.50720000 -1: X=0.33492000 Y=0.16508000 Z=0.49280000 Ba NPT= 781 R0=.000010000 RMT= 2.50 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.64097000 Y=0.14097000 Z=0.96037000 MULT= 4 ISPLIT= 8 -2: X=0.14097000 Y=0.35903000 Z=0.03963000 -2: X=0.35903000 Y=0.85903000 Z=0.96037000 -2: X=0.85903000 Y=0.64097000 Z=0.03963000 Ge NPT= 781 R0=.000050000 RMT= 1.70 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 1.98 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.15710000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.84290000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.63900000 Y=0.13900000 Z=0.27050000 MULT= 4 ISPLIT= 8 -5: X=0.13900000 Y=0.36100000 Z=0.72950000 -5: X=0.36100000 Y=0.86100000 Z=0.27050000 -5: X=0.86100000 Y=0.63900000 Z=0.72950000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.07920000 Y=0.18320000 Z=0.18760000 MULT= 8 ISPLIT= 8 -6: X=0.18320000 Y=0.92080000 Z=0.81240000 -6: X=0.57920000 Y=0.31680000 Z=0.81240000 -6: X=0.92080000 Y=0.81680000 Z=0.18760000 -6: X=0.31680000 Y=0.42080000 Z=0.18760000 -6: X=0.81680000 Y=0.07920000 Z=0.81240000 -6: X=0.42080000 Y=0.68320000 Z=0.81240000 -6: X=0.68320000 Y=0.57920000 Z=0.18760000 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