P LATTICE,NONEQUIV.ATOMS 5 57 Pbcm MODE OF CALC=RELA unit=bohr 10.945294 14.898601 25.942160 90.000000 90.000000 90.000000 ATOM -1: X=0.14090000 Y=0.39300000 Z=0.09860000 MULT= 8 ISPLIT= 8 -1: X=0.85910000 Y=0.60700000 Z=0.90140000 -1: X=0.14090000 Y=0.39300000 Z=0.40140000 -1: X=0.85910000 Y=0.60700000 Z=0.59860000 -1: X=0.85910000 Y=0.89300000 Z=0.09860000 -1: X=0.14090000 Y=0.10700000 Z=0.90140000 -1: X=0.85910000 Y=0.89300000 Z=0.40140000 -1: X=0.14090000 Y=0.10700000 Z=0.59860000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62980000 Y=0.24180000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.37020000 Y=0.75820000 Z=0.75000000 -2: X=0.37020000 Y=0.74180000 Z=0.25000000 -2: X=0.62980000 Y=0.25820000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.61730000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.38270000 Y=0.75000000 Z=0.00000000 -3: X=0.61730000 Y=0.25000000 Z=0.50000000 -3: X=0.38270000 Y=0.75000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.26 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.14780000 Y=0.09020000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.85220000 Y=0.90980000 Z=0.75000000 -4: X=0.85220000 Y=0.59020000 Z=0.25000000 -4: X=0.14780000 Y=0.40980000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.26 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36300000 Y=0.02990000 Z=0.09270000 MULT= 8 ISPLIT= 8 -5: X=0.63700000 Y=0.97010000 Z=0.90730000 -5: X=0.36300000 Y=0.02990000 Z=0.40730000 -5: X=0.63700000 Y=0.97010000 Z=0.59270000 -5: X=0.63700000 Y=0.52990000 Z=0.09270000 -5: X=0.36300000 Y=0.47010000 Z=0.90730000 -5: X=0.63700000 Y=0.52990000 Z=0.40730000 -5: X=0.36300000 Y=0.47010000 Z=0.59270000 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