CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 19.557910 14.010808 28.421481 90.000000 90.000000 57.854000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.00022000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.99978000 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=0.25000000 Z=0.36499000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.63501000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 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 -3: X=0.88413000 Y=0.58673000 Z=0.17430000 MULT= 4 ISPLIT=15 -3: X=0.11587000 Y=0.41327000 Z=0.82570000 -3: X=0.11587000 Y=0.91327000 Z=0.17430000 -3: X=0.88413000 Y=0.08673000 Z=0.82570000 I NPT= 781 R0=.000010000 RMT= 2.00000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.70370000 Y=0.21849000 Z=0.06474000 MULT= 4 ISPLIT=15 -4: X=0.29630000 Y=0.78151000 Z=0.93526000 -4: X=0.29630000 Y=0.28151000 Z=0.06474000 -4: X=0.70370000 Y=0.71849000 Z=0.93526000 I NPT= 781 R0=.000010000 RMT= 2.00000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000