R LATTICE,NONEQUIV.ATOMS 4 160 R3m MODE OF CALC=RELA unit=bohr 15.284293 15.284293 19.310731 90.000000 90.000000120.000000 ATOM -1: X=0.52200000 Y=0.03001000 Z=0.52200000 MULT= 3 ISPLIT= 8 -1: X=0.03001000 Y=0.52200000 Z=0.52200000 -1: X=0.52200000 Y=0.52200000 Z=0.03001000 Bi NPT= 781 R0=.000005000 RMT= 2.21 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Bi NPT= 781 R0=.000005000 RMT= 2.21 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26500000 Y=0.65600000 Z=0.26500000 MULT= 3 ISPLIT= 8 -3: X=0.65600000 Y=0.26500000 Z=0.26500000 -3: X=0.26500000 Y=0.26500000 Z=0.65600000 O NPT= 781 R0=.000100000 RMT= 1.81 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.76300000 Y=0.15800000 Z=0.76300000 MULT= 3 ISPLIT= 8 -4: X=0.15800000 Y=0.76300000 Z=0.76300000 -4: X=0.76300000 Y=0.76300000 Z=0.15800000 O NPT= 781 R0=.000100000 RMT= 1.81 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000