P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.252563 15.847999 10.585868 90.000000 90.000000 90.000000 ATOM -1: X=0.44002000 Y=0.25000000 Z=0.00860000 MULT= 4 ISPLIT= 8 -1: X=0.55998000 Y=0.75000000 Z=0.99140000 -1: X=0.94002000 Y=0.25000000 Z=0.49140000 -1: X=0.05998000 Y=0.75000000 Z=0.50860000 Bi NPT= 781 R0=.000005000 RMT= 2.26 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.12 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05800000 Y=0.25000000 Z=0.12100000 MULT= 4 ISPLIT= 8 -3: X=0.94200000 Y=0.75000000 Z=0.87900000 -3: X=0.55800000 Y=0.25000000 Z=0.37900000 -3: X=0.44200000 Y=0.75000000 Z=0.62100000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.32600000 Y=0.55900000 Z=0.18600000 MULT= 8 ISPLIT= 8 -4: X=0.67400000 Y=0.44100000 Z=0.81400000 -4: X=0.82600000 Y=0.55900000 Z=0.31400000 -4: X=0.17400000 Y=0.44100000 Z=0.68600000 -4: X=0.17400000 Y=0.05900000 Z=0.68600000 -4: X=0.82600000 Y=0.94100000 Z=0.31400000 -4: X=0.67400000 Y=0.05900000 Z=0.81400000 -4: X=0.32600000 Y=0.94100000 Z=0.18600000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000