CXZ LATTICE,NONEQUIV.ATOMS 3 12 B2/m MODE OF CALC=RELA unit=bohr 11.686066 11.565124 11.587801 90.000000 90.000000 61.100000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 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=0.40500000 Y=0.23100000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.59500000 Y=0.76900000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.33 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 -3: X=0.00000000 Y=0.50000000 Z=0.23300000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.76700000 Ga NPT= 781 R0=.000050000 RMT= 2.33 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000