CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 29.606339 10.380266 10.159168 90.000000 90.000000 90.000000 ATOM -1: X=0.16777000 Y=0.21808000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.83223000 Y=0.78192000 Z=0.75000000 -1: X=0.83223000 Y=0.21808000 Z=0.25000000 -1: X=0.16777000 Y=0.78192000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.24 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.68620000 Z=0.21260000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.31380000 Z=0.71260000 Ge NPT= 781 R0=.000050000 RMT= 1.70 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.42100000 Z=0.02900000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.57900000 Z=0.52900000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.40420000 Y=0.33200000 Z=0.16600000 MULT= 4 ISPLIT= 8 -4: X=0.59580000 Y=0.66800000 Z=0.66600000 -4: X=0.59580000 Y=0.33200000 Z=0.16600000 -4: X=0.40420000 Y=0.66800000 Z=0.66600000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -5: X=0.25300000 Y=0.48200000 Z=0.47500000 MULT= 4 ISPLIT= 8 -5: X=0.74700000 Y=0.51800000 Z=0.97500000 -5: X=0.74700000 Y=0.48200000 Z=0.47500000 -5: X=0.25300000 Y=0.51800000 Z=0.97500000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000