P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 14.889152 29.491066 15.395599 90.000000 90.000000 90.000000 ATOM -1: X=0.15800000 Y=0.62300000 Z=0.16700000 MULT= 8 ISPLIT= 8 -1: X=0.84200000 Y=0.37700000 Z=0.83300000 -1: X=0.65800000 Y=0.62300000 Z=0.33300000 -1: X=0.34200000 Y=0.37700000 Z=0.66700000 -1: X=0.34200000 Y=0.12300000 Z=0.66700000 -1: X=0.65800000 Y=0.87700000 Z=0.33300000 -1: X=0.84200000 Y=0.12300000 Z=0.83300000 -1: X=0.15800000 Y=0.87700000 Z=0.16700000 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=0.00100000 Y=0.09200000 Z=0.32000000 MULT= 8 ISPLIT= 8 -2: X=0.99900000 Y=0.90800000 Z=0.68000000 -2: X=0.50100000 Y=0.09200000 Z=0.18000000 -2: X=0.49900000 Y=0.90800000 Z=0.82000000 -2: X=0.49900000 Y=0.59200000 Z=0.82000000 -2: X=0.50100000 Y=0.40800000 Z=0.18000000 -2: X=0.99900000 Y=0.59200000 Z=0.68000000 -2: X=0.00100000 Y=0.40800000 Z=0.32000000 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 -3: X=0.18200000 Y=0.25000000 Z=0.01100000 MULT= 4 ISPLIT= 8 -3: X=0.81800000 Y=0.75000000 Z=0.98900000 -3: X=0.68200000 Y=0.25000000 Z=0.48900000 -3: X=0.31800000 Y=0.75000000 Z=0.51100000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.31900000 Y=0.54100000 Z=0.46700000 MULT= 8 ISPLIT= 8 -4: X=0.68100000 Y=0.45900000 Z=0.53300000 -4: X=0.81900000 Y=0.54100000 Z=0.03300000 -4: X=0.18100000 Y=0.45900000 Z=0.96700000 -4: X=0.18100000 Y=0.04100000 Z=0.96700000 -4: X=0.81900000 Y=0.95900000 Z=0.03300000 -4: X=0.68100000 Y=0.04100000 Z=0.53300000 -4: X=0.31900000 Y=0.95900000 Z=0.46700000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04700000 Y=0.25000000 Z=0.61100000 MULT= 4 ISPLIT= 8 -5: X=0.95300000 Y=0.75000000 Z=0.38900000 -5: X=0.54700000 Y=0.25000000 Z=0.88900000 -5: X=0.45300000 Y=0.75000000 Z=0.11100000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.31300000 Y=0.25000000 Z=0.35900000 MULT= 4 ISPLIT= 8 -6: X=0.68700000 Y=0.75000000 Z=0.64100000 -6: X=0.81300000 Y=0.25000000 Z=0.14100000 -6: X=0.18700000 Y=0.75000000 Z=0.85900000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000