CXZ LATTICE,NONEQUIV.ATOMS 6 15 B2/b MODE OF CALC=RELA unit=bohr 14.240220 14.057106 13.884952 90.000000 90.000000 88.670000 ATOM -1: X=0.76223000 Y=0.19645000 Z=0.46506000 MULT= 4 ISPLIT=15 -1: X=0.23777000 Y=0.80355000 Z=0.53494000 -1: X=0.23777000 Y=0.30355000 Z=0.46506000 -1: X=0.76223000 Y=0.69645000 Z=0.53494000 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=0.96930000 Y=0.46970000 Z=0.21830000 MULT= 4 ISPLIT=15 -2: X=0.03070000 Y=0.53030000 Z=0.78170000 -2: X=0.03070000 Y=0.03030000 Z=0.21830000 -2: X=0.96930000 Y=0.96970000 Z=0.78170000 Be NPT= 781 R0=.000100000 RMT= 2.00000 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.59870000 Y=0.08450000 Z=0.15690000 MULT= 4 ISPLIT=15 -3: X=0.40130000 Y=0.91550000 Z=0.84310000 -3: X=0.40130000 Y=0.41550000 Z=0.15690000 -3: X=0.59870000 Y=0.58450000 Z=0.84310000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -4: X=0.75000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.25000000 Y=0.00000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.00000000 Y=0.25000000 Z=0.25070000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.75000000 Z=0.74930000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000