P LATTICE,NONEQUIV.ATOMS 4 19 P212121 MODE OF CALC=RELA unit=bohr 8.182514 19.350796 23.054659 90.000000 90.000000 90.000000 ATOM -1: X=0.50040000 Y=0.19700000 Z=0.21180000 MULT= 4 ISPLIT= 8 -1: X=0.99960000 Y=0.80300000 Z=0.71180000 -1: X=0.00040000 Y=0.30300000 Z=0.78820000 -1: X=0.49960000 Y=0.69700000 Z=0.28820000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21760000 Y=0.19900000 Z=0.37940000 MULT= 4 ISPLIT= 8 -2: X=0.28240000 Y=0.80100000 Z=0.87940000 -2: X=0.71760000 Y=0.30100000 Z=0.62060000 -2: X=0.78240000 Y=0.69900000 Z=0.12060000 Br NPT= 781 R0=.000050000 RMT= 2.21 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24960000 Y=0.01750000 Z=0.13070000 MULT= 4 ISPLIT= 8 -3: X=0.25040000 Y=0.98250000 Z=0.63070000 -3: X=0.74960000 Y=0.48250000 Z=0.86930000 -3: X=0.75040000 Y=0.51750000 Z=0.36930000 Br NPT= 781 R0=.000050000 RMT= 2.21 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22480000 Y=0.36200000 Z=0.11980000 MULT= 4 ISPLIT= 8 -4: X=0.27520000 Y=0.63800000 Z=0.61980000 -4: X=0.72480000 Y=0.13800000 Z=0.88020000 -4: X=0.77520000 Y=0.86200000 Z=0.38020000 Br NPT= 781 R0=.000050000 RMT= 2.21 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000