CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 32.335104 10.571128 9.301232 90.000000 90.000000 89.190000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.24046000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.75954000 Sn NPT= 781 R0=.000010000 RMT= 2.21 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66993000 Y=0.32770000 Z=0.25807000 MULT= 4 ISPLIT= 8 -2: X=0.33007000 Y=0.67230000 Z=0.74193000 -2: X=0.33007000 Y=0.17230000 Z=0.25807000 -2: X=0.66993000 Y=0.82770000 Z=0.74193000 Nb NPT= 781 R0=.000010000 RMT= 1.83 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.92690000 Y=0.59870000 Z=0.07990000 MULT= 4 ISPLIT= 8 -3: X=0.07310000 Y=0.40130000 Z=0.92010000 -3: X=0.07310000 Y=0.90130000 Z=0.07990000 -3: X=0.92690000 Y=0.09870000 Z=0.92010000 O NPT= 781 R0=.000100000 RMT= 1.66 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 -4: X=0.64260000 Y=0.06920000 Z=0.04190000 MULT= 4 ISPLIT= 8 -4: X=0.35740000 Y=0.93080000 Z=0.95810000 -4: X=0.35740000 Y=0.43080000 Z=0.04190000 -4: X=0.64260000 Y=0.56920000 Z=0.95810000 O NPT= 781 R0=.000100000 RMT= 1.66 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=0.78080000 Y=0.35270000 Z=0.06320000 MULT= 4 ISPLIT= 8 -5: X=0.21920000 Y=0.64730000 Z=0.93680000 -5: X=0.21920000 Y=0.14730000 Z=0.06320000 -5: X=0.78080000 Y=0.85270000 Z=0.93680000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000