P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 23.045210 18.589236 11.531109 90.000000 90.000000107.690000 ATOM -1: X=0.05100000 Y=0.20720000 Z=0.00050000 MULT= 4 ISPLIT= 8 -1: X=0.94900000 Y=0.79280000 Z=0.99950000 -1: X=0.44900000 Y=0.29280000 Z=0.50050000 -1: X=0.55100000 Y=0.70720000 Z=0.49950000 In NPT= 781 R0=.000010000 RMT= 2.48 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12200000 Y=0.00010000 Z=0.76400000 MULT= 4 ISPLIT= 8 -2: X=0.87800000 Y=0.99990000 Z=0.23600000 -2: X=0.37800000 Y=0.49990000 Z=0.26400000 -2: X=0.62200000 Y=0.50010000 Z=0.73600000 I NPT= 781 R0=.000010000 RMT= 1.98 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21980000 Y=0.33610000 Z=0.27070000 MULT= 4 ISPLIT= 8 -3: X=0.78020000 Y=0.66390000 Z=0.72930000 -3: X=0.28020000 Y=0.16390000 Z=0.77070000 -3: X=0.71980000 Y=0.83610000 Z=0.22930000 I NPT= 781 R0=.000010000 RMT= 1.98 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05310000 Y=0.66170000 Z=0.26940000 MULT= 4 ISPLIT= 8 -4: X=0.94690000 Y=0.33830000 Z=0.73060000 -4: X=0.44690000 Y=0.83830000 Z=0.76940000 -4: X=0.55310000 Y=0.16170000 Z=0.23060000 I NPT= 781 R0=.000010000 RMT= 1.98 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000