P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 23.535594 10.009312 14.748179 90.000000 90.000000 90.000000 ATOM -1: X=0.06633000 Y=0.25000000 Z=0.71063000 MULT= 4 ISPLIT= 8 -1: X=0.93367000 Y=0.75000000 Z=0.28937000 -1: X=0.56633000 Y=0.25000000 Z=0.78937000 -1: X=0.43367000 Y=0.75000000 Z=0.21063000 Se NPT= 781 R0=.000050000 RMT= 1.66 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.29355000 Y=0.25000000 Z=0.00924000 MULT= 4 ISPLIT= 8 -2: X=0.70645000 Y=0.75000000 Z=0.99076000 -2: X=0.79355000 Y=0.25000000 Z=0.49076000 -2: X=0.20645000 Y=0.75000000 Z=0.50924000 Se NPT= 781 R0=.000050000 RMT= 1.66 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.10154000 Y=0.25000000 Z=0.29909000 MULT= 4 ISPLIT= 8 -3: X=0.89846000 Y=0.75000000 Z=0.70091000 -3: X=0.60154000 Y=0.25000000 Z=0.20091000 -3: X=0.39846000 Y=0.75000000 Z=0.79909000 Ga NPT= 781 R0=.000050000 RMT= 1.90 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.38510000 Y=0.25000000 Z=0.48960000 MULT= 4 ISPLIT= 8 -4: X=0.61490000 Y=0.75000000 Z=0.51040000 -4: X=0.88510000 Y=0.25000000 Z=0.01040000 -4: X=0.11490000 Y=0.75000000 Z=0.98960000 Na NPT= 781 R0=.000100000 RMT= 2.33 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.02010000 Y=0.25000000 Z=0.50860000 MULT= 4 ISPLIT= 8 -5: X=0.97990000 Y=0.75000000 Z=0.49140000 -5: X=0.52010000 Y=0.25000000 Z=0.99140000 -5: X=0.47990000 Y=0.75000000 Z=0.00860000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00180000 Y=0.50570000 Z=0.20130000 MULT= 8 ISPLIT= 8 -6: X=0.99820000 Y=0.49430000 Z=0.79870000 -6: X=0.50180000 Y=0.50570000 Z=0.29870000 -6: X=0.49820000 Y=0.49430000 Z=0.70130000 -6: X=0.49820000 Y=0.00570000 Z=0.70130000 -6: X=0.50180000 Y=0.99430000 Z=0.29870000 -6: X=0.99820000 Y=0.00570000 Z=0.79870000 -6: X=0.00180000 Y=0.99430000 Z=0.20130000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.16220000 Y=0.25000000 Z=0.06620000 MULT= 4 ISPLIT= 8 -7: X=0.83780000 Y=0.75000000 Z=0.93380000 -7: X=0.66220000 Y=0.25000000 Z=0.43380000 -7: X=0.33780000 Y=0.75000000 Z=0.56620000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.21120000 Y=0.50140000 Z=0.37310000 MULT= 8 ISPLIT= 8 -8: X=0.78880000 Y=0.49860000 Z=0.62690000 -8: X=0.71120000 Y=0.50140000 Z=0.12690000 -8: X=0.28880000 Y=0.49860000 Z=0.87310000 -8: X=0.28880000 Y=0.00140000 Z=0.87310000 -8: X=0.71120000 Y=0.99860000 Z=0.12690000 -8: X=0.78880000 Y=0.00140000 Z=0.62690000 -8: X=0.21120000 Y=0.99860000 Z=0.37310000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000