B LATTICE,NONEQUIV.ATOMS 6 46 Ima2 MODE OF CALC=RELA unit=bohr 29.413398 11.550762 11.191147 90.000000 90.000000 90.000000 ATOM -1: X=0.11878000 Y=0.50654000 Z=0.02020000 MULT= 4 ISPLIT= 8 -1: X=0.88122000 Y=0.49346000 Z=0.02020000 -1: X=0.88122000 Y=0.00654000 Z=0.52020000 -1: X=0.11878000 Y=0.99346000 Z=0.52020000 Ba NPT= 781 R0=.000010000 RMT= 2.47 Z: 56.00000 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=0.00000000 Z=0.01690000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.51690000 In NPT= 781 R0=.000010000 RMT= 2.14 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.06555000 Z=0.01770000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.93445000 Z=0.01770000 Ga NPT= 781 R0=.000050000 RMT= 1.79 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.01056000 Y=0.24840000 Z=0.26470000 MULT= 4 ISPLIT= 8 -4: X=0.98944000 Y=0.75160000 Z=0.26470000 -4: X=0.98944000 Y=0.74840000 Z=0.76470000 -4: X=0.01056000 Y=0.25160000 Z=0.76470000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.64622000 Y=0.06835000 Z=0.00730000 MULT= 4 ISPLIT= 8 -5: X=0.35378000 Y=0.93165000 Z=0.00730000 -5: X=0.35378000 Y=0.56835000 Z=0.50730000 -5: X=0.64622000 Y=0.43165000 Z=0.50730000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -6: X=0.25000000 Y=0.26270000 Z=0.25360000 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.73730000 Z=0.25360000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000