CXZ LATTICE,NONEQUIV.ATOMS 3 12 B2/m MODE OF CALC=RELA unit=bohr 17.383591 10.752542 13.772324 90.000000 90.000000 66.550000 ATOM -1: X=0.66180000 Y=0.14770000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.33820000 Y=0.85230000 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=0.85960000 Y=0.32050000 Z=0.25600000 MULT= 4 ISPLIT= 8 -2: X=0.14040000 Y=0.67950000 Z=0.74400000 -2: X=0.14040000 Y=0.67950000 Z=0.25600000 -2: X=0.85960000 Y=0.32050000 Z=0.74400000 P NPT= 781 R0=.000100000 RMT= 2.07 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.98950000 Y=0.30940000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.01050000 Y=0.69060000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.07 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000