P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.162612 15.652602 10.920727 90.000000 90.000000 90.000000 ATOM -1: X=0.02870000 Y=0.25000000 Z=0.49420000 MULT= 4 ISPLIT=15 -1: X=0.97130000 Y=0.75000000 Z=0.50580000 -1: X=0.52870000 Y=0.25000000 Z=0.00580000 -1: X=0.47130000 Y=0.75000000 Z=0.99420000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -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 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.46920000 Y=0.25000000 Z=0.59670000 MULT= 4 ISPLIT=15 -3: X=0.53080000 Y=0.75000000 Z=0.40330000 -3: X=0.96920000 Y=0.25000000 Z=0.90330000 -3: X=0.03080000 Y=0.75000000 Z=0.09670000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.29970000 Y=0.05030000 Z=0.19890000 MULT= 8 ISPLIT=15 -4: X=0.70030000 Y=0.94970000 Z=0.80110000 -4: X=0.79970000 Y=0.05030000 Z=0.30110000 -4: X=0.20030000 Y=0.94970000 Z=0.69890000 -4: X=0.20030000 Y=0.55030000 Z=0.69890000 -4: X=0.79970000 Y=0.44970000 Z=0.30110000 -4: X=0.70030000 Y=0.55030000 Z=0.80110000 -4: X=0.29970000 Y=0.44970000 Z=0.19890000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000