P LATTICE,NONEQUIV.ATOMS 2 198 P213 MODE OF CALC=RELA unit=bohr 10.676953 10.676953 10.676953 90.000000 90.000000 90.000000 ATOM -1: X=0.17650000 Y=0.17650000 Z=0.17650000 MULT= 4 ISPLIT= 4 -1: X=0.32350000 Y=0.82350000 Z=0.67650000 -1: X=0.67650000 Y=0.32350000 Z=0.82350000 -1: X=0.82350000 Y=0.67650000 Z=0.32350000 N NPT= 781 R0=.000100000 RMT= 1.03 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.28880000 Y=0.28880000 Z=0.28880000 MULT= 4 ISPLIT= 4 -2: X=0.21120000 Y=0.71120000 Z=0.78880000 -2: X=0.78880000 Y=0.21120000 Z=0.71120000 -2: X=0.71120000 Y=0.78880000 Z=0.21120000 N NPT= 781 R0=.000100000 RMT= 1.03 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503