B LATTICE,NONEQUIV.ATOMS 4 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.676068 7.676068 28.729695 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.12650000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.87350000 In NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 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=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.37330000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.62670000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000