B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 13.074826 25.989781 11.682854 90.000000 90.000000 90.000000 ATOM -1: X=0.17776000 Y=0.09401000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.82224000 Y=0.90599000 Z=0.00000000 -1: X=0.82224000 Y=0.09401000 Z=0.50000000 -1: X=0.17776000 Y=0.90599000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 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=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31330000 Y=0.30156000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.68670000 Y=0.69844000 Z=0.00000000 -4: X=0.68670000 Y=0.30156000 Z=0.50000000 -4: X=0.31330000 Y=0.69844000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000