CXZ LATTICE,NONEQUIV.ATOMS 5 5 B2 MODE OF CALC=RELA unit=bohr 27.635355 23.814329 7.540952 90.000000 90.000000 59.760000 ATOM -1: X=0.87545000 Y=0.19712000 Z=0.06500000 MULT= 2 ISPLIT= 8 -1: X=0.12455000 Y=0.80288000 Z=0.06500000 Nb NPT= 781 R0=.000010000 RMT= 1.74 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.88080000 Y=0.18800000 Z=0.50600000 MULT= 2 ISPLIT= 8 -2: X=0.11920000 Y=0.81200000 Z=0.50600000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.60410000 Y=0.04481000 Z=0.49370000 MULT= 2 ISPLIT= 8 -3: X=0.39590000 Y=0.95519000 Z=0.49370000 I NPT= 781 R0=.000010000 RMT= 2.50000 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=0.89216000 Y=0.39737000 Z=0.00260000 MULT= 2 ISPLIT= 8 -4: X=0.10784000 Y=0.60263000 Z=0.00260000 I NPT= 781 R0=.000010000 RMT= 2.50000 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 -5: X=0.66626000 Y=0.29105000 Z=0.00230000 MULT= 2 ISPLIT= 8 -5: X=0.33374000 Y=0.70895000 Z=0.00230000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000