P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 19.006676 13.674436 24.139362 90.000000 90.000000 90.000000 ATOM -1: X=0.24809000 Y=0.25000000 Z=0.07843000 MULT= 4 ISPLIT= 8 -1: X=0.75191000 Y=0.75000000 Z=0.92157000 -1: X=0.74809000 Y=0.25000000 Z=0.42157000 -1: X=0.25191000 Y=0.75000000 Z=0.57843000 W NPT= 781 R0=.000005000 RMT= 2.26 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.46421000 Y=0.25000000 Z=0.66913000 MULT= 4 ISPLIT= 8 -2: X=0.53579000 Y=0.75000000 Z=0.33087000 -2: X=0.96421000 Y=0.25000000 Z=0.83087000 -2: X=0.03579000 Y=0.75000000 Z=0.16913000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15828000 Y=0.25000000 Z=0.39664000 MULT= 4 ISPLIT= 8 -3: X=0.84172000 Y=0.75000000 Z=0.60336000 -3: X=0.65828000 Y=0.25000000 Z=0.10336000 -3: X=0.34172000 Y=0.75000000 Z=0.89664000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29210000 Y=0.25000000 Z=0.91025000 MULT= 4 ISPLIT= 8 -4: X=0.70790000 Y=0.75000000 Z=0.08975000 -4: X=0.79210000 Y=0.25000000 Z=0.58975000 -4: X=0.20790000 Y=0.75000000 Z=0.41025000 S NPT= 781 R0=.000100000 RMT= 1.85 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.03138000 Y=0.25000000 Z=0.10598000 MULT= 4 ISPLIT= 8 -5: X=0.96862000 Y=0.75000000 Z=0.89402000 -5: X=0.53138000 Y=0.25000000 Z=0.39402000 -5: X=0.46862000 Y=0.75000000 Z=0.60598000 S NPT= 781 R0=.000100000 RMT= 1.85 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33690000 Y=0.00367000 Z=0.14964000 MULT= 8 ISPLIT= 8 -6: X=0.66310000 Y=0.99633000 Z=0.85036000 -6: X=0.83690000 Y=0.00367000 Z=0.35036000 -6: X=0.16310000 Y=0.99633000 Z=0.64964000 -6: X=0.16310000 Y=0.50367000 Z=0.64964000 -6: X=0.83690000 Y=0.49633000 Z=0.35036000 -6: X=0.66310000 Y=0.50367000 Z=0.85036000 -6: X=0.33690000 Y=0.49633000 Z=0.14964000 S NPT= 781 R0=.000100000 RMT= 1.85 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000