B LATTICE,NONEQUIV.ATOMS 6 71 Immm MODE OF CALC=RELA unit=bohr 8.169286 8.169286 48.836192 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.35200000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.64800000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.25100000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.74900000 Ga NPT= 781 R0=.000050000 RMT= 2.28 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.04700000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.95300000 Ga NPT= 781 R0=.000050000 RMT= 2.28 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.09500000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.00000000 Z=0.90500000 Ga NPT= 781 R0=.000050000 RMT= 2.28 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.19000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.00000000 Z=0.81000000 Ga NPT= 781 R0=.000050000 RMT= 2.28 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000