P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 12.311566 11.587801 19.360244 90.000000 90.000000 90.000000 ATOM -1: X=0.34110000 Y=0.25000000 Z=0.02650000 MULT= 4 ISPLIT= 8 -1: X=0.65890000 Y=0.75000000 Z=0.97350000 -1: X=0.84110000 Y=0.25000000 Z=0.47350000 -1: X=0.15890000 Y=0.75000000 Z=0.52650000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00860000 Y=0.50990000 Z=0.23190000 MULT= 8 ISPLIT= 8 -2: X=0.99140000 Y=0.49010000 Z=0.76810000 -2: X=0.50860000 Y=0.50990000 Z=0.26810000 -2: X=0.49140000 Y=0.49010000 Z=0.73190000 -2: X=0.49140000 Y=0.00990000 Z=0.73190000 -2: X=0.50860000 Y=0.99010000 Z=0.26810000 -2: X=0.99140000 Y=0.00990000 Z=0.76810000 -2: X=0.00860000 Y=0.99010000 Z=0.23190000 Na NPT= 781 R0=.000100000 RMT= 2.15 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 -3: X=0.33220000 Y=0.25000000 Z=0.49260000 MULT= 4 ISPLIT= 8 -3: X=0.66780000 Y=0.75000000 Z=0.50740000 -3: X=0.83220000 Y=0.25000000 Z=0.00740000 -3: X=0.16780000 Y=0.75000000 Z=0.99260000 Ga NPT= 781 R0=.000050000 RMT= 1.78 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.17150000 Y=0.25000000 Z=0.64010000 MULT= 4 ISPLIT= 8 -4: X=0.82850000 Y=0.75000000 Z=0.35990000 -4: X=0.67150000 Y=0.25000000 Z=0.85990000 -4: X=0.32850000 Y=0.75000000 Z=0.14010000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.50000000 Z=0.50000000 -5: X=0.00000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -6: X=0.21610000 Y=0.25000000 Z=0.33260000 MULT= 4 ISPLIT= 8 -6: X=0.78390000 Y=0.75000000 Z=0.66740000 -6: X=0.71610000 Y=0.25000000 Z=0.16740000 -6: X=0.28390000 Y=0.75000000 Z=0.83260000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000