P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.806760 7.884126 19.461345 90.000000 90.000000 90.000000 ATOM -1: X=0.22219000 Y=0.25000000 Z=0.34357000 MULT= 4 ISPLIT=15 -1: X=0.77781000 Y=0.75000000 Z=0.65643000 -1: X=0.72219000 Y=0.25000000 Z=0.15643000 -1: X=0.27781000 Y=0.75000000 Z=0.84357000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08944000 Y=0.25000000 Z=0.03845000 MULT= 4 ISPLIT=15 -2: X=0.91056000 Y=0.75000000 Z=0.96155000 -2: X=0.58944000 Y=0.25000000 Z=0.46155000 -2: X=0.41056000 Y=0.75000000 Z=0.53845000 As NPT= 781 R0=.000050000 RMT= 2.00000 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=0.09344000 Y=0.25000000 Z=0.65021000 MULT= 4 ISPLIT=15 -3: X=0.90656000 Y=0.75000000 Z=0.34979000 -3: X=0.59344000 Y=0.25000000 Z=0.84979000 -3: X=0.40656000 Y=0.75000000 Z=0.15021000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000