CXZ LATTICE,NONEQUIV.ATOMS 3 12 B2/m MODE OF CALC=RELA unit=bohr 18.160268 11.111590 14.418610 90.000000 90.000000 67.100000 ATOM -1: X=0.83690000 Y=0.33450000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.16310000 Y=0.66550000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49600000 Y=0.21220000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50400000 Y=0.78780000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.29 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.63850000 Y=0.19460000 Z=0.26760000 MULT= 4 ISPLIT= 8 -3: X=0.36150000 Y=0.80540000 Z=0.73240000 -3: X=0.36150000 Y=0.80540000 Z=0.26760000 -3: X=0.63850000 Y=0.19460000 Z=0.73240000 As NPT= 781 R0=.000050000 RMT= 2.29 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000